- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 violation=0.6 Peak 2 (9.32, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3 (9.05, 1.10, 22.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4 (8.81, -0.03, 22.36 ppm): 4 chemical-shift based assignments, quality = 0.0611, support = 1.2, residual support = 1.77: HN SER 69 - QD1 LEU 74 5.19 +/- 1.45 88.187% * 77.6696% (0.06 1.22 1.80) = 98.641% kept HN ASN 57 - QD1 LEU 74 9.26 +/- 1.68 9.681% * 8.1933% (0.37 0.02 0.02) = 1.142% kept HN LYS+ 32 - QD1 LEU 74 14.31 +/- 2.00 1.062% * 7.8197% (0.35 0.02 0.02) = 0.120% HN LYS+ 60 - QD1 LEU 74 12.50 +/- 1.87 1.070% * 6.3174% (0.29 0.02 0.02) = 0.097% Distance limit 5.50 A violated in 4 structures by 0.29 A, kept. Not enough quality. Peak unassigned. Peak 5 (8.60, 1.38, 22.40 ppm): 4 chemical-shift based assignments, quality = 0.523, support = 2.0, residual support = 6.68: HN THR 39 - QG2 THR 39 3.53 +/- 0.64 99.922% * 96.5112% (0.52 2.00 6.68) = 99.999% kept HN LYS+ 20 - QG2 THR 39 15.35 +/- 2.89 0.070% * 1.8348% (0.99 0.02 0.02) = 0.001% HN VAL 73 - QG2 THR 39 20.77 +/- 2.78 0.006% * 0.6886% (0.37 0.02 0.02) = 0.000% HN VAL 80 - QG2 THR 39 26.59 +/- 3.98 0.001% * 0.9653% (0.52 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 6 (8.47, -0.03, 22.34 ppm): 6 chemical-shift based assignments, quality = 0.212, support = 5.23, residual support = 94.9: HN LEU 74 - QD1 LEU 74 3.15 +/- 1.02 80.583% * 87.5644% (0.21 5.33 96.96) = 97.859% kept HN GLU- 18 - QD1 LEU 74 6.02 +/- 1.67 14.566% * 10.3944% (0.24 0.55 0.27) = 2.100% kept HN GLY 92 - QD1 LEU 74 8.64 +/- 2.26 4.675% * 0.6122% (0.39 0.02 0.02) = 0.040% HN GLU- 107 - QD1 LEU 74 11.48 +/- 1.38 0.101% * 0.6122% (0.39 0.02 0.02) = 0.001% HN GLU- 10 - QD1 LEU 74 15.07 +/- 2.48 0.062% * 0.2568% (0.17 0.02 0.02) = 0.000% HN LYS+ 113 - QD1 LEU 74 20.99 +/- 3.39 0.012% * 0.5601% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 7 (7.34, 4.28, 63.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 8 (7.33, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 9 (7.21, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 10 (7.07, -0.03, 22.30 ppm): 3 chemical-shift based assignments, quality = 0.153, support = 0.787, residual support = 94.1: HE21 GLN 16 - QD1 LEU 74 4.08 +/- 1.47 78.322% * 76.6520% (0.14 0.84 101.50) = 92.629% kept QD TYR 83 - QD1 LEU 74 7.26 +/- 1.95 21.541% * 22.1707% (0.29 0.12 0.45) = 7.369% kept QE PHE 21 - QD1 LEU 74 12.73 +/- 2.30 0.137% * 1.1773% (0.09 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 11 (7.02, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 12 (6.90, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (6.73, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 14 (4.84, 4.05, 63.83 ppm): 6 chemical-shift based assignments, quality = 0.228, support = 0.02, residual support = 0.02: HA MET 97 - HB2 SER 49 14.72 +/- 3.42 9.082% * 39.2322% (0.46 0.02 0.02) = 28.391% kept HA THR 95 - HB2 SER 49 12.15 +/- 3.27 27.122% * 12.8007% (0.15 0.02 0.02) = 27.665% kept HA GLU- 107 - HB3 SER 77 12.96 +/- 5.50 28.907% * 7.5338% (0.09 0.02 0.02) = 17.353% kept HA MET 97 - HB3 SER 77 14.51 +/- 3.67 8.812% * 18.3254% (0.22 0.02 0.02) = 12.867% kept HA THR 95 - HB3 SER 77 12.18 +/- 2.90 24.473% * 5.9792% (0.07 0.02 0.02) = 11.660% kept HA GLU- 107 - HB2 SER 49 20.91 +/- 4.10 1.605% * 16.1288% (0.19 0.02 0.02) = 2.063% kept Distance limit 5.13 A violated in 18 structures by 2.97 A, eliminated. Peak unassigned. Peak 15 (4.83, 3.86, 63.83 ppm): 6 chemical-shift based assignments, quality = 0.0926, support = 0.0198, residual support = 0.0198: HA MET 97 - HB3 SER 77 14.51 +/- 3.67 33.581% * 6.5903% (0.09 0.02 0.02) = 39.769% kept HA GLU- 107 - HB3 SER 77 12.96 +/- 5.50 50.918% * 3.5373% (0.05 0.02 0.02) = 32.366% kept HA GLU- 107 - HB3 SER 88 24.87 +/- 7.99 11.671% * 8.1228% (0.11 0.02 0.02) = 17.036% kept HA MET 97 - HB3 SER 88 22.04 +/- 3.43 3.621% * 15.1333% (0.21 0.02 0.02) = 9.848% kept HA GLU- 107 - HA VAL 125 44.77 +/- 7.37 0.179% * 23.2675% (0.32 0.02 0.02) = 0.747% HA MET 97 - HA VAL 125 54.01 +/-10.66 0.030% * 43.3488% (0.60 0.02 0.02) = 0.233% Distance limit 5.26 A violated in 17 structures by 4.91 A, eliminated. Peak unassigned. Peak 16 (4.79, 1.38, 22.41 ppm): 6 chemical-shift based assignments, quality = 0.795, support = 0.02, residual support = 0.02: HA ASN 15 - QG2 THR 39 19.24 +/- 3.69 34.480% * 22.6890% (0.91 0.02 0.02) = 62.139% kept HD3 PRO 52 - QG2 THR 39 17.37 +/- 1.44 47.674% * 3.5346% (0.14 0.02 0.02) = 13.385% kept HA LYS+ 113 - QG2 THR 39 32.02 +/- 9.92 5.118% * 24.5241% (0.98 0.02 0.02) = 9.969% kept HA PRO 116 - QG2 THR 39 35.80 +/-11.43 4.558% * 23.2504% (0.93 0.02 0.02) = 8.417% kept HA ASP- 115 - QG2 THR 39 35.13 +/-11.06 2.123% * 20.5298% (0.82 0.02 0.02) = 3.462% kept HA GLU- 107 - QG2 THR 39 25.87 +/- 5.64 6.047% * 5.4721% (0.22 0.02 0.02) = 2.628% kept Distance limit 4.23 A violated in 20 structures by 10.37 A, eliminated. Peak unassigned. Peak 17 (4.80, 0.58, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 19 (4.52, 1.38, 22.37 ppm): 10 chemical-shift based assignments, quality = 0.49, support = 0.0197, residual support = 0.0197: HB THR 46 - QG2 THR 39 8.78 +/- 1.86 87.013% * 8.1982% (0.52 1.00 0.02 0.02) = 82.517% kept T HD3 PRO 52 - QG2 THR 39 17.37 +/- 1.44 1.947% * 40.1091% (0.26 10.00 0.02 0.02) = 9.034% kept HA LYS+ 55 - QG2 THR 39 17.75 +/- 2.96 3.170% * 8.1982% (0.52 1.00 0.02 0.02) = 3.006% kept HA GLU- 10 - QG2 THR 39 23.45 +/- 5.32 2.217% * 9.4511% (0.60 1.00 0.02 0.02) = 2.424% kept HA LEU 17 - QG2 THR 39 17.03 +/- 2.47 2.664% * 4.8094% (0.31 1.00 0.02 0.02) = 1.482% kept HA VAL 73 - QG2 THR 39 19.90 +/- 2.32 1.336% * 4.6712% (0.30 1.00 0.02 0.02) = 0.722% HA LYS+ 78 - QG2 THR 39 26.30 +/- 4.26 0.215% * 15.0379% (0.96 1.00 0.02 0.02) = 0.374% HA CYS 123 - QG2 THR 39 47.83 +/-13.72 0.852% * 2.1088% (0.13 1.00 0.02 0.02) = 0.208% HA SER 77 - QG2 THR 39 24.07 +/- 4.22 0.416% * 3.0837% (0.20 1.00 0.02 0.02) = 0.148% HA THR 79 - QG2 THR 39 26.72 +/- 4.06 0.170% * 4.3324% (0.28 1.00 0.02 0.02) = 0.085% Distance limit 5.50 A violated in 17 structures by 3.07 A, eliminated. Peak unassigned. Peak 20 (4.44, 1.54, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (4.38, 3.90, 63.86 ppm): 56 chemical-shift based assignments, quality = 0.116, support = 1.9, residual support = 11.7: O HA SER 88 - HB3 SER 88 2.75 +/- 0.29 93.098% * 7.1981% (0.03 2.22 14.55) = 79.786% kept HA VAL 73 - HB3 SER 77 7.23 +/- 2.89 5.071% * 21.2215% (0.31 0.69 0.30) = 12.812% kept HA VAL 73 - HB2 SER 77 8.10 +/- 2.90 1.589% * 39.0310% (0.69 0.57 0.30) = 7.386% kept HA TRP 51 - HB2 SER 77 12.14 +/- 2.39 0.028% * 1.2357% (0.62 0.02 0.02) = 0.004% HA TRP 51 - HB3 SER 77 11.46 +/- 2.08 0.037% * 0.5521% (0.28 0.02 0.02) = 0.002% HD3 PRO 52 - HB2 SER 77 11.06 +/- 1.88 0.042% * 0.4694% (0.24 0.02 0.02) = 0.002% HD3 PRO 52 - HB3 SER 77 10.29 +/- 1.70 0.069% * 0.2097% (0.11 0.02 0.02) = 0.002% HA ASN 57 - HB2 SER 77 17.91 +/- 4.02 0.009% * 1.3748% (0.69 0.02 0.02) = 0.001% HB3 HIS+ 4 - HA VAL 125 54.87 +/-20.14 0.007% * 1.1312% (0.57 0.02 0.02) = 0.001% HA ASN 57 - HB3 SER 77 17.32 +/- 3.55 0.009% * 0.6143% (0.31 0.02 0.02) = 0.001% HA2 GLY 26 - HB2 SER 77 25.66 +/- 6.51 0.003% * 0.9465% (0.48 0.02 0.02) = 0.000% HA MET 1 - HA VAL 125 57.02 +/-21.04 0.005% * 0.6333% (0.32 0.02 0.02) = 0.000% HA1 GLY 26 - HB2 SER 77 25.66 +/- 6.91 0.004% * 0.4700% (0.24 0.02 0.02) = 0.000% HA SER 88 - HB2 SER 77 18.32 +/- 3.39 0.002% * 0.7801% (0.39 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 SER 77 21.64 +/- 3.81 0.001% * 1.3657% (0.69 0.02 0.02) = 0.000% HB3 HIS+ 4 - HB2 SER 77 25.93 +/- 8.19 0.001% * 1.1033% (0.55 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 77 25.42 +/- 6.15 0.003% * 0.4229% (0.21 0.02 0.02) = 0.000% HA1 GLY 26 - HB3 SER 77 25.41 +/- 6.57 0.003% * 0.2100% (0.11 0.02 0.02) = 0.000% HA SER 88 - HB3 SER 77 18.22 +/- 3.10 0.002% * 0.3486% (0.18 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 77 21.20 +/- 3.47 0.001% * 0.6102% (0.31 0.02 0.02) = 0.000% HB3 HIS+ 4 - HB3 SER 77 25.42 +/- 7.86 0.001% * 0.4930% (0.25 0.02 0.02) = 0.000% HA HIS+ 3 - HA VAL 125 56.01 +/-20.44 0.001% * 0.3522% (0.18 0.02 0.02) = 0.000% HA THR 38 - HB2 SER 77 27.92 +/- 4.27 0.000% * 1.3034% (0.65 0.02 0.02) = 0.000% HA VAL 73 - HB3 SER 88 16.59 +/- 2.77 0.003% * 0.1142% (0.06 0.02 0.02) = 0.000% HA MET 1 - HB2 SER 77 29.28 +/- 8.36 0.000% * 0.6177% (0.31 0.02 0.02) = 0.000% HA ALA 37 - HB2 SER 77 29.34 +/- 4.35 0.000% * 1.3779% (0.69 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 88 23.73 +/- 5.99 0.001% * 0.1144% (0.06 0.02 0.02) = 0.000% HA LYS+ 117 - HA VAL 125 25.35 +/- 1.58 0.000% * 0.7998% (0.40 0.02 0.02) = 0.000% HA HIS+ 3 - HB2 SER 77 27.01 +/- 6.76 0.000% * 0.3436% (0.17 0.02 0.02) = 0.000% HA THR 38 - HB3 SER 77 27.43 +/- 3.98 0.000% * 0.5824% (0.29 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 88 20.05 +/- 2.82 0.001% * 0.1028% (0.05 0.02 0.02) = 0.000% HA MET 1 - HB3 SER 77 28.73 +/- 8.05 0.000% * 0.2760% (0.14 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 77 28.83 +/- 4.17 0.000% * 0.6157% (0.31 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 SER 77 33.75 +/- 6.94 0.000% * 0.7801% (0.39 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 88 31.46 +/- 8.84 0.001% * 0.0788% (0.04 0.02 0.02) = 0.000% HA HIS+ 3 - HB3 SER 77 26.46 +/- 6.37 0.000% * 0.1535% (0.08 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 SER 88 19.05 +/- 2.43 0.001% * 0.0391% (0.02 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 88 26.44 +/- 5.89 0.000% * 0.1137% (0.06 0.02 0.02) = 0.000% HB3 HIS+ 4 - HB3 SER 88 31.76 +/- 8.20 0.000% * 0.0918% (0.05 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 SER 77 33.88 +/- 6.54 0.000% * 0.3486% (0.18 0.02 0.02) = 0.000% HA1 GLY 26 - HB3 SER 88 31.54 +/- 9.00 0.001% * 0.0391% (0.02 0.02 0.02) = 0.000% HA LYS+ 60 - HA VAL 125 57.61 +/-15.87 0.000% * 1.4002% (0.70 0.02 0.02) = 0.000% HA ASN 57 - HA VAL 125 54.16 +/-14.80 0.000% * 1.4095% (0.71 0.02 0.02) = 0.000% HA SER 88 - HA VAL 125 59.28 +/-15.41 0.000% * 0.7998% (0.40 0.02 0.02) = 0.000% HA MET 1 - HB3 SER 88 34.33 +/-10.15 0.000% * 0.0514% (0.03 0.02 0.02) = 0.000% HA2 GLY 26 - HA VAL 125 54.82 +/-16.42 0.000% * 0.9704% (0.49 0.02 0.02) = 0.000% HA THR 38 - HA VAL 125 61.20 +/-15.92 0.000% * 1.3363% (0.67 0.02 0.02) = 0.000% HA ALA 37 - HA VAL 125 62.24 +/-16.47 0.000% * 1.4127% (0.71 0.02 0.02) = 0.000% HA VAL 73 - HA VAL 125 53.05 +/-10.36 0.000% * 1.4070% (0.71 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 88 32.77 +/- 6.23 0.000% * 0.1147% (0.06 0.02 0.02) = 0.000% HA TRP 51 - HA VAL 125 53.62 +/-11.96 0.000% * 1.2669% (0.64 0.02 0.02) = 0.000% HA THR 38 - HB3 SER 88 31.80 +/- 4.98 0.000% * 0.1085% (0.05 0.02 0.02) = 0.000% HA1 GLY 26 - HA VAL 125 54.74 +/-16.44 0.000% * 0.4819% (0.24 0.02 0.02) = 0.000% HA HIS+ 3 - HB3 SER 88 32.40 +/- 8.06 0.000% * 0.0286% (0.01 0.02 0.02) = 0.000% HD3 PRO 52 - HA VAL 125 53.40 +/-11.51 0.000% * 0.4812% (0.24 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 SER 88 42.54 +/- 9.31 0.000% * 0.0649% (0.03 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 27 (4.10, 1.54, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (4.05, 4.06, 63.78 ppm): 2 diagonal assignments: HB2 SER 49 - HB2 SER 49 (0.65) kept HB3 SER 77 - HB3 SER 77 (0.10) kept Peak 29 (4.02, 1.38, 22.37 ppm): 7 chemical-shift based assignments, quality = 0.41, support = 1.0, residual support = 6.68: O HB THR 39 - QG2 THR 39 2.16 +/- 0.01 99.703% * 53.4147% (0.41 1.00 1.00 6.68) = 99.964% kept T HA LYS+ 44 - QG2 THR 39 8.12 +/- 1.08 0.052% * 25.1426% (0.96 10.00 0.02 0.02) = 0.025% HB THR 38 - QG2 THR 39 5.93 +/- 0.33 0.244% * 2.5756% (0.99 1.00 0.02 8.23) = 0.012% T HD3 PRO 52 - QG2 THR 39 17.37 +/- 1.44 0.000% * 15.2981% (0.59 10.00 0.02 0.02) = 0.000% HB3 SER 77 - QG2 THR 39 23.00 +/- 3.65 0.000% * 2.0152% (0.77 1.00 0.02 0.02) = 0.000% HB3 HIS+ 5 - QG2 THR 39 27.79 +/- 6.85 0.000% * 0.9753% (0.37 1.00 0.02 0.02) = 0.000% HB3 SER 85 - QG2 THR 39 25.90 +/- 3.41 0.000% * 0.5785% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 30 (3.95, -0.03, 22.35 ppm): 10 chemical-shift based assignments, quality = 0.241, support = 4.46, residual support = 370.5: HD3 PRO 52 - QD1 LEU 74 2.75 +/- 0.94 57.203% * 66.8148% (0.26 4.81 445.64) = 78.465% kept HA LEU 74 - QD1 LEU 74 3.17 +/- 0.80 33.844% * 30.9315% (0.18 3.19 96.96) = 21.491% kept HB3 SER 77 - QD1 LEU 74 6.93 +/- 1.91 3.055% * 0.3702% (0.34 0.02 0.02) = 0.023% HB THR 96 - QD1 LEU 74 6.30 +/- 2.54 4.193% * 0.1622% (0.15 0.02 0.02) = 0.014% HA ALA 93 - QD1 LEU 74 6.28 +/- 1.48 1.107% * 0.2622% (0.24 0.02 0.02) = 0.006% HA ILE 48 - QD1 LEU 74 8.11 +/- 2.12 0.588% * 0.0744% (0.07 0.02 0.02) = 0.001% HA LYS+ 44 - QD1 LEU 74 12.17 +/- 2.75 0.010% * 0.4118% (0.38 0.02 0.02) = 0.000% HA1 GLY 114 - QD1 LEU 74 23.66 +/- 3.67 0.000% * 0.4313% (0.40 0.02 0.02) = 0.000% HA VAL 122 - QD1 LEU 74 38.16 +/- 8.44 0.000% * 0.2969% (0.28 0.02 0.02) = 0.000% HB3 CYS 121 - QD1 LEU 74 36.65 +/- 7.30 0.000% * 0.2447% (0.23 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 33 (3.88, 4.05, 63.82 ppm): 1 diagonal assignment: HB3 SER 77 - HB3 SER 77 (0.08) kept Peak 34 (3.86, 3.85, 63.84 ppm): 2 diagonal assignments: HA VAL 125 - HA VAL 125 (0.24) kept HB3 SER 88 - HB3 SER 88 (0.24) kept Peak 35 (3.87, 3.49, 63.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (3.75, 3.72, 63.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (3.59, 3.87, 63.87 ppm): 20 chemical-shift based assignments, quality = 0.135, support = 0.0196, residual support = 0.158: T HD3 PRO 52 - HB3 SER 77 10.29 +/- 1.70 10.633% * 9.9173% (0.15 10.00 0.02 0.02) = 56.712% kept HD2 PRO 104 - HB3 SER 77 7.86 +/- 3.06 43.145% * 0.8203% (0.12 1.00 0.02 0.42) = 19.035% kept HD2 PRO 104 - HB2 SER 77 8.30 +/- 3.45 34.169% * 0.8601% (0.13 1.00 0.02 0.42) = 15.805% kept HD3 PRO 52 - HB2 SER 77 11.06 +/- 1.88 6.984% * 1.0398% (0.15 1.00 0.02 0.02) = 3.905% kept T HD3 PRO 52 - HB3 SER 88 19.05 +/- 2.43 0.351% * 12.4373% (0.18 10.00 0.02 0.02) = 2.348% kept HA ILE 48 - HB3 SER 77 16.11 +/- 2.33 1.761% * 0.8928% (0.13 1.00 0.02 0.02) = 0.846% HA ILE 48 - HB2 SER 77 16.63 +/- 2.86 1.416% * 0.9360% (0.14 1.00 0.02 0.02) = 0.713% HA ILE 48 - HB3 SER 88 22.56 +/- 5.08 0.335% * 1.1196% (0.16 1.00 0.02 0.02) = 0.202% HD2 PRO 104 - HB3 SER 88 20.95 +/- 3.87 0.217% * 1.0288% (0.15 1.00 0.02 0.02) = 0.120% T HD3 PRO 52 - HA VAL 125 53.40 +/-11.51 0.002% * 54.5512% (0.80 10.00 0.02 0.02) = 0.064% HD2 PRO 31 - HB3 SER 88 28.40 +/- 7.10 0.146% * 0.7454% (0.11 1.00 0.02 0.02) = 0.058% HD2 PRO 31 - HB3 SER 77 21.97 +/- 4.68 0.163% * 0.5944% (0.09 1.00 0.02 0.02) = 0.052% HD2 PRO 31 - HB2 SER 77 22.41 +/- 4.89 0.150% * 0.6231% (0.09 1.00 0.02 0.02) = 0.050% HD2 PRO 112 - HB3 SER 88 32.68 +/- 7.64 0.261% * 0.2481% (0.04 1.00 0.02 0.02) = 0.035% HD2 PRO 112 - HB2 SER 77 22.18 +/- 6.05 0.136% * 0.2074% (0.03 1.00 0.02 0.02) = 0.015% HD2 PRO 112 - HB3 SER 77 22.19 +/- 5.52 0.107% * 0.1978% (0.03 1.00 0.02 0.02) = 0.011% HD2 PRO 104 - HA VAL 125 49.91 +/- 9.81 0.004% * 4.5123% (0.66 1.00 0.02 0.02) = 0.010% HD2 PRO 112 - HA VAL 125 38.06 +/- 5.34 0.014% * 1.0883% (0.16 1.00 0.02 0.02) = 0.008% HA ILE 48 - HA VAL 125 55.65 +/-14.07 0.002% * 4.9107% (0.72 1.00 0.02 0.02) = 0.005% HD2 PRO 31 - HA VAL 125 54.09 +/-15.13 0.003% * 3.2693% (0.48 1.00 0.02 0.02) = 0.005% Distance limit 5.10 A violated in 14 structures by 1.63 A, eliminated. Peak unassigned. Peak 39 (3.52, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (3.53, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.36, support = 4.81, residual support = 445.6: HD3 PRO 52 - QD1 LEU 74 2.75 +/- 0.94 99.033% * 99.7595% (0.36 4.81 445.64) = 99.998% kept HA ILE 48 - QD1 LEU 74 8.11 +/- 2.12 0.967% * 0.2405% (0.21 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 41 (3.08, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 43 (2.26, 0.95, 22.31 ppm): 18 chemical-shift based assignments, quality = 0.153, support = 2.41, residual support = 17.7: T HD3 PRO 52 - QG2 VAL 73 6.01 +/- 1.54 15.552% * 69.5593% (0.09 10.00 2.92 23.93) = 72.342% kept HA1 GLY 58 - QG2 VAL 62 5.80 +/- 1.59 21.779% * 17.1432% (0.36 1.00 1.16 1.61) = 24.969% kept HG3 GLU- 75 - QG2 VAL 73 5.74 +/- 1.90 26.597% * 0.8432% (0.04 1.00 0.58 0.48) = 1.500% kept T HD3 PRO 52 - QG2 VAL 99 8.75 +/- 1.18 1.052% * 6.9173% (0.06 10.00 0.27 0.02) = 0.487% HG2 GLU- 56 - QG2 VAL 62 6.96 +/- 2.78 20.143% * 0.3321% (0.41 1.00 0.02 0.02) = 0.447% T HD3 PRO 52 - QG2 VAL 62 9.56 +/- 1.93 0.848% * 3.6294% (0.45 10.00 0.02 0.02) = 0.206% HB VAL 80 - QG2 VAL 73 9.27 +/- 2.04 3.180% * 0.1134% (0.14 1.00 0.02 0.02) = 0.024% HG3 GLU- 75 - QG2 VAL 99 9.93 +/- 3.75 7.535% * 0.0212% (0.03 1.00 0.02 0.02) = 0.011% HG3 GLU- 10 - QG2 VAL 73 13.96 +/- 3.54 1.987% * 0.0586% (0.07 1.00 0.02 0.02) = 0.008% HG3 GLU- 75 - QG2 VAL 62 15.23 +/- 3.93 0.237% * 0.1519% (0.19 1.00 0.02 0.02) = 0.002% HG3 GLU- 10 - QG2 VAL 99 11.65 +/- 4.19 0.422% * 0.0426% (0.05 1.00 0.02 0.02) = 0.001% HB VAL 80 - QG2 VAL 99 13.86 +/- 3.42 0.183% * 0.0824% (0.10 1.00 0.02 0.02) = 0.001% HG2 GLU- 56 - QG2 VAL 73 12.42 +/- 2.74 0.158% * 0.0637% (0.08 1.00 0.02 0.02) = 0.001% HB VAL 80 - QG2 VAL 62 18.37 +/- 4.30 0.017% * 0.5919% (0.73 1.00 0.02 0.02) = 0.001% HG2 GLU- 56 - QG2 VAL 99 14.23 +/- 2.96 0.175% * 0.0463% (0.06 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - QG2 VAL 73 13.14 +/- 2.28 0.066% * 0.0566% (0.07 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 99 15.40 +/- 2.93 0.063% * 0.0411% (0.05 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - QG2 VAL 62 20.05 +/- 3.45 0.007% * 0.3059% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.03 A, kept. Peak 44 (2.19, 0.58, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 45 (2.15, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 46 (1.92, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 47 (1.86, -0.03, 22.32 ppm): 10 chemical-shift based assignments, quality = 0.105, support = 4.72, residual support = 436.7: HD3 PRO 52 - QD1 LEU 74 2.75 +/- 0.94 83.148% * 81.4716% (0.10 4.81 445.64) = 97.996% kept HB3 LYS+ 72 - QD1 LEU 74 6.15 +/- 1.63 9.229% * 14.1033% (0.34 0.24 0.02) = 1.883% kept HB2 PRO 104 - QD1 LEU 74 7.13 +/- 2.08 6.251% * 1.1845% (0.35 0.02 0.02) = 0.107% HB2 LYS+ 66 - QD1 LEU 74 7.88 +/- 1.56 1.253% * 0.7089% (0.21 0.02 0.02) = 0.013% HB3 ARG+ 84 - QD1 LEU 74 12.54 +/- 2.19 0.062% * 0.5148% (0.15 0.02 0.02) = 0.000% HB3 PRO 59 - QD1 LEU 74 12.57 +/- 1.77 0.021% * 0.5148% (0.15 0.02 0.02) = 0.000% HB2 PRO 59 - QD1 LEU 74 12.87 +/- 1.80 0.025% * 0.3122% (0.09 0.02 0.02) = 0.000% HB2 GLU- 10 - QD1 LEU 74 14.51 +/- 2.50 0.010% * 0.2478% (0.07 0.02 0.02) = 0.000% HG3 PRO 112 - QD1 LEU 74 19.77 +/- 3.23 0.002% * 0.5148% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 120 - QD1 LEU 74 35.04 +/- 7.19 0.000% * 0.4271% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 49 (1.72, 1.55, 22.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 50 (1.74, 0.95, 22.34 ppm): 21 chemical-shift based assignments, quality = 0.279, support = 1.48, residual support = 19.4: HB ILE 48 - QG2 VAL 62 5.70 +/- 1.55 26.288% * 66.1621% (0.33 1.27 19.14) = 82.857% kept HD3 PRO 52 - QG2 VAL 73 6.01 +/- 1.54 17.517% * 17.2416% (0.04 2.92 23.93) = 14.388% kept HB2 GLN 16 - QG2 VAL 73 7.32 +/- 2.01 10.421% * 3.7179% (0.04 0.60 3.84) = 1.846% kept HB VAL 94 - QG2 VAL 73 5.89 +/- 1.83 18.842% * 0.3575% (0.11 0.02 18.45) = 0.321% HB VAL 94 - QG2 VAL 62 11.20 +/- 2.96 1.619% * 1.8021% (0.57 0.02 0.02) = 0.139% HB3 GLU- 50 - QG2 VAL 99 10.15 +/- 2.85 7.402% * 0.3504% (0.11 0.02 0.02) = 0.124% HB3 GLU- 50 - QG2 VAL 62 9.89 +/- 2.02 0.912% * 2.3268% (0.73 0.02 0.02) = 0.101% HD3 PRO 52 - QG2 VAL 99 8.75 +/- 1.18 1.482% * 1.2278% (0.03 0.27 0.02) = 0.087% HB2 GLN 16 - QG2 VAL 99 7.45 +/- 2.36 11.177% * 0.0934% (0.03 0.02 2.84) = 0.050% HD3 PRO 52 - QG2 VAL 62 9.56 +/- 1.93 1.306% * 0.5957% (0.19 0.02 0.02) = 0.037% HB3 GLU- 50 - QG2 VAL 73 9.77 +/- 2.06 1.022% * 0.4616% (0.15 0.02 0.02) = 0.022% HB2 ARG+ 84 - QG2 VAL 73 10.97 +/- 2.31 0.606% * 0.3129% (0.10 0.02 0.02) = 0.009% HB VAL 94 - QG2 VAL 99 10.43 +/- 1.55 0.564% * 0.2714% (0.09 0.02 0.02) = 0.007% HB2 GLN 16 - QG2 VAL 62 12.82 +/- 2.47 0.150% * 0.6202% (0.20 0.02 0.02) = 0.004% HB ILE 48 - QG2 VAL 73 11.58 +/- 2.33 0.300% * 0.2074% (0.07 0.02 0.02) = 0.003% HB2 HIS+ 7 - QG2 VAL 99 15.72 +/- 5.34 0.109% * 0.2545% (0.08 0.02 0.02) = 0.001% HB ILE 48 - QG2 VAL 99 13.46 +/- 3.18 0.171% * 0.1575% (0.05 0.02 0.02) = 0.001% HB2 ARG+ 84 - QG2 VAL 62 19.68 +/- 3.52 0.016% * 1.5771% (0.50 0.02 0.02) = 0.001% HB2 HIS+ 7 - QG2 VAL 73 17.55 +/- 4.04 0.040% * 0.3352% (0.11 0.02 0.02) = 0.001% HB2 ARG+ 84 - QG2 VAL 99 16.82 +/- 2.85 0.051% * 0.2375% (0.07 0.02 0.02) = 0.001% HB2 HIS+ 7 - QG2 VAL 62 22.91 +/- 3.78 0.005% * 1.6896% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.12 A, kept. Peak 51 (1.68, -0.03, 22.32 ppm): 11 chemical-shift based assignments, quality = 0.0853, support = 4.63, residual support = 423.8: HD3 PRO 52 - QD1 LEU 74 2.75 +/- 0.94 85.804% * 38.0848% (0.07 4.81 445.64) = 95.098% kept HG2 LYS+ 66 - QD1 LEU 74 6.28 +/- 1.61 2.492% * 50.6869% (0.32 1.48 0.02) = 3.676% kept HD3 LYS+ 66 - QD1 LEU 74 6.53 +/- 1.97 5.723% * 6.5398% (0.26 0.24 0.02) = 1.089% kept HD3 LYS+ 55 - QD1 LEU 74 7.28 +/- 1.79 4.076% * 0.8228% (0.39 0.02 0.02) = 0.098% HB2 GLU- 18 - QD1 LEU 74 7.49 +/- 1.36 0.854% * 0.8065% (0.38 0.02 0.27) = 0.020% HB3 GLU- 18 - QD1 LEU 74 8.16 +/- 1.36 0.475% * 0.8228% (0.39 0.02 0.27) = 0.011% HB VAL 99 - QD1 LEU 74 8.85 +/- 1.59 0.222% * 0.8228% (0.39 0.02 0.02) = 0.005% HG3 ARG+ 84 - QD1 LEU 74 11.55 +/- 1.87 0.134% * 0.2908% (0.14 0.02 0.02) = 0.001% HB3 MET 97 - QD1 LEU 74 8.99 +/- 1.87 0.206% * 0.1493% (0.07 0.02 0.02) = 0.001% HB2 HIS+ 8 - QD1 LEU 74 16.80 +/- 3.45 0.013% * 0.2908% (0.14 0.02 0.02) = 0.000% HB3 MET 126 - QD1 LEU 74 47.20 +/- 9.37 0.000% * 0.6827% (0.32 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 52 (1.63, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 53 (1.59, 1.02, 22.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 54 (1.59, 1.63, 22.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (1.55, 1.54, 22.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 56 (1.54, 1.39, 22.33 ppm): 13 chemical-shift based assignments, quality = 0.394, support = 0.0197, residual support = 0.0197: HG LEU 43 - QG2 THR 39 6.94 +/- 1.51 81.667% * 2.9621% (0.18 0.02 0.02) = 59.019% kept HB3 LEU 23 - QG2 THR 39 17.82 +/- 5.35 5.227% * 14.6713% (0.89 0.02 0.02) = 18.710% kept QG2 THR 24 - QG2 THR 39 17.32 +/- 4.57 1.388% * 13.8170% (0.84 0.02 0.02) = 4.679% kept HG13 ILE 29 - QG2 THR 39 15.88 +/- 3.17 1.418% * 12.5021% (0.76 0.02 0.02) = 4.326% kept HB3 LEU 9 - QG2 THR 39 24.68 +/- 6.84 1.356% * 10.8688% (0.66 0.02 0.02) = 3.597% kept HG LEU 9 - QG2 THR 39 24.61 +/- 7.28 1.788% * 6.7105% (0.41 0.02 0.02) = 2.928% kept HD3 LYS+ 60 - QG2 THR 39 16.44 +/- 4.28 1.876% * 4.6198% (0.28 0.02 0.02) = 2.114% kept HB ILE 19 - QG2 THR 39 14.40 +/- 2.11 2.205% * 3.3323% (0.20 0.02 0.02) = 1.792% kept HG3 LYS+ 60 - QG2 THR 39 16.31 +/- 4.10 2.028% * 2.9621% (0.18 0.02 0.02) = 1.466% kept HB3 LEU 90 - QG2 THR 39 22.68 +/- 4.48 0.157% * 10.8688% (0.66 0.02 0.02) = 0.416% HG LEU 17 - QG2 THR 39 18.09 +/- 2.76 0.440% * 3.7322% (0.23 0.02 0.02) = 0.401% QG2 VAL 80 - QG2 THR 39 21.27 +/- 3.70 0.151% * 10.8688% (0.66 0.02 0.02) = 0.399% HG LEU 74 - QG2 THR 39 18.48 +/- 2.08 0.298% * 2.0842% (0.13 0.02 0.02) = 0.152% Distance limit 4.46 A violated in 16 structures by 2.21 A, eliminated. Peak unassigned. Peak 57 (1.48, -0.03, 22.35 ppm): 7 chemical-shift based assignments, quality = 0.133, support = 3.51, residual support = 208.7: O HG LEU 74 - QD1 LEU 74 2.11 +/- 0.02 67.489% * 44.3406% (0.09 4.23 96.96) = 67.913% kept HG3 PRO 52 - QD1 LEU 74 3.09 +/- 1.04 26.375% * 53.5517% (0.23 2.00 445.64) = 32.055% kept HG3 LYS+ 72 - QD1 LEU 74 7.26 +/- 2.35 5.240% * 0.1966% (0.08 0.02 0.02) = 0.023% QB ALA 70 - QD1 LEU 74 7.40 +/- 1.72 0.246% * 0.8829% (0.37 0.02 0.02) = 0.005% HB2 LYS+ 72 - QD1 LEU 74 6.61 +/- 1.84 0.614% * 0.2725% (0.12 0.02 0.02) = 0.004% HB3 LEU 67 - QD1 LEU 74 7.61 +/- 0.60 0.035% * 0.5355% (0.23 0.02 2.05) = 0.000% HD3 LYS+ 108 - QD1 LEU 74 15.01 +/- 2.42 0.001% * 0.2202% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 58 (1.38, 1.55, 22.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 59 (1.38, 1.38, 22.39 ppm): 1 diagonal assignment: QG2 THR 39 - QG2 THR 39 (0.99) kept Peak 60 (1.39, 1.10, 22.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (1.38, 1.01, 22.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 62 (1.32, 1.55, 22.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 64 (1.10, 1.38, 22.37 ppm): 5 chemical-shift based assignments, quality = 0.852, support = 0.02, residual support = 0.02: QG2 THR 61 - QG2 THR 39 11.79 +/- 2.07 59.133% * 25.2719% (0.94 0.02 0.02) = 71.838% kept QG2 THR 95 - QG2 THR 39 15.51 +/- 3.13 18.781% * 11.9774% (0.45 0.02 0.02) = 10.814% kept QG2 THR 96 - QG2 THR 39 15.94 +/- 2.57 14.234% * 10.9831% (0.41 0.02 0.02) = 7.515% kept HG LEU 74 - QG2 THR 39 18.48 +/- 2.08 5.014% * 26.4957% (0.99 0.02 0.02) = 6.386% kept QG2 THR 79 - QG2 THR 39 22.95 +/- 3.51 2.838% * 25.2719% (0.94 0.02 0.02) = 3.448% kept Distance limit 4.22 A violated in 20 structures by 6.27 A, eliminated. Peak unassigned. Peak 65 (0.96, 1.55, 22.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (0.95, 0.59, 22.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (0.92, 3.87, 63.78 ppm): 72 chemical-shift based assignments, quality = 0.172, support = 4.25, residual support = 25.4: QG2 VAL 87 - HB3 SER 88 4.32 +/- 0.68 21.834% * 68.1383% (0.18 4.61 27.94) = 90.906% kept QG2 VAL 73 - HB3 SER 77 5.36 +/- 2.26 16.769% * 5.0751% (0.11 0.57 0.30) = 5.200% kept QG2 VAL 73 - HB2 SER 77 5.97 +/- 2.36 10.182% * 5.7375% (0.10 0.69 0.30) = 3.570% kept QD1 LEU 17 - HB3 SER 77 7.07 +/- 2.82 10.131% * 0.0900% (0.05 0.02 0.02) = 0.056% HG2 LYS+ 78 - HB2 SER 77 6.31 +/- 1.34 5.156% * 0.1313% (0.08 0.02 4.90) = 0.041% QG2 VAL 105 - HB2 SER 77 8.30 +/- 4.66 6.335% * 0.0973% (0.06 0.02 0.02) = 0.038% QG2 VAL 105 - HB3 SER 77 8.16 +/- 4.33 5.770% * 0.1047% (0.06 0.02 0.02) = 0.037% QG2 VAL 105 - HB3 SER 88 18.77 +/- 5.35 2.535% * 0.2303% (0.14 0.02 0.02) = 0.036% HG2 LYS+ 78 - HB3 SER 77 6.49 +/- 0.86 3.060% * 0.1413% (0.09 0.02 4.90) = 0.026% QD1 ILE 100 - HB3 SER 77 11.47 +/- 4.09 4.861% * 0.0616% (0.04 0.02 0.02) = 0.018% QG1 VAL 105 - HB3 SER 77 7.61 +/- 3.59 3.170% * 0.0829% (0.05 0.02 0.02) = 0.016% QD1 LEU 17 - HB2 SER 77 7.71 +/- 2.85 2.409% * 0.0836% (0.05 0.02 0.02) = 0.012% QG1 VAL 105 - HB2 SER 77 7.89 +/- 3.75 1.605% * 0.0770% (0.05 0.02 0.02) = 0.008% HG LEU 74 - HB3 SER 77 8.34 +/- 1.74 0.649% * 0.1121% (0.07 0.02 0.02) = 0.004% QG1 VAL 105 - HB3 SER 88 18.16 +/- 4.86 0.375% * 0.1824% (0.11 0.02 0.02) = 0.004% HG LEU 74 - HB2 SER 77 9.09 +/- 1.89 0.611% * 0.1042% (0.06 0.02 0.02) = 0.004% HG2 LYS+ 78 - HB3 SER 88 15.12 +/- 4.72 0.201% * 0.3109% (0.19 0.02 0.02) = 0.004% HG13 ILE 68 - HB3 SER 77 10.78 +/- 2.71 0.310% * 0.1413% (0.09 0.02 0.02) = 0.003% HG13 ILE 68 - HB2 SER 77 11.57 +/- 2.84 0.276% * 0.1313% (0.08 0.02 0.02) = 0.002% QG1 VAL 80 - HB3 SER 77 8.42 +/- 0.92 0.700% * 0.0412% (0.02 0.02 0.02) = 0.002% QG1 VAL 80 - HB2 SER 77 8.32 +/- 1.22 0.732% * 0.0382% (0.02 0.02 0.02) = 0.002% QD1 ILE 100 - HB2 SER 77 11.66 +/- 4.23 0.419% * 0.0572% (0.03 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 SER 77 13.82 +/- 2.63 0.154% * 0.1270% (0.08 0.02 0.02) = 0.001% QG1 VAL 80 - HB3 SER 88 12.74 +/- 2.37 0.190% * 0.0906% (0.05 0.02 0.02) = 0.001% HD3 LYS+ 120 - HA VAL 125 16.15 +/- 1.27 0.011% * 1.4141% (0.86 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 SER 88 17.08 +/- 3.16 0.055% * 0.2794% (0.17 0.02 0.02) = 0.001% QG2 VAL 99 - HB2 SER 77 12.73 +/- 3.01 0.089% * 0.1625% (0.10 0.02 0.02) = 0.001% QG2 VAL 73 - HB3 SER 88 14.46 +/- 2.51 0.036% * 0.3926% (0.24 0.02 0.02) = 0.001% QG2 VAL 99 - HB3 SER 77 12.33 +/- 2.93 0.076% * 0.1749% (0.11 0.02 0.02) = 0.001% QD1 LEU 67 - HB2 SER 77 14.39 +/- 2.76 0.095% * 0.1180% (0.07 0.02 0.02) = 0.001% HG12 ILE 68 - HB3 SER 77 10.71 +/- 2.67 0.373% * 0.0250% (0.02 0.02 0.02) = 0.001% HG12 ILE 68 - HB2 SER 77 11.49 +/- 2.84 0.368% * 0.0232% (0.01 0.02 0.02) = 0.001% QD1 LEU 17 - HB3 SER 88 15.59 +/- 2.30 0.024% * 0.1980% (0.12 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 SER 77 22.64 +/- 5.56 0.103% * 0.0340% (0.02 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 SER 77 16.39 +/- 2.95 0.030% * 0.1042% (0.06 0.02 0.02) = 0.000% HG13 ILE 68 - HB3 SER 88 18.04 +/- 3.10 0.010% * 0.3109% (0.19 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 SER 77 16.02 +/- 2.41 0.021% * 0.1121% (0.07 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 SER 77 16.21 +/- 2.18 0.017% * 0.1343% (0.08 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 SER 77 16.19 +/- 2.43 0.017% * 0.1247% (0.08 0.02 0.02) = 0.000% HG LEU 74 - HB3 SER 88 17.64 +/- 1.88 0.008% * 0.2467% (0.15 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 SER 77 15.18 +/- 2.98 0.054% * 0.0324% (0.02 0.02 0.02) = 0.000% HG12 ILE 29 - HB3 SER 77 22.27 +/- 5.04 0.041% * 0.0366% (0.02 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 SER 88 21.04 +/- 4.56 0.005% * 0.2467% (0.15 0.02 0.02) = 0.000% QG2 VAL 99 - HB3 SER 88 21.02 +/- 2.64 0.003% * 0.3848% (0.23 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 SER 77 18.68 +/- 4.42 0.046% * 0.0232% (0.01 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 SER 77 15.64 +/- 3.05 0.033% * 0.0301% (0.02 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 SER 77 18.37 +/- 4.00 0.028% * 0.0250% (0.02 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 SER 88 17.41 +/- 3.05 0.012% * 0.0551% (0.03 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 125 49.05 +/-13.90 0.001% * 1.0640% (0.65 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 SER 88 19.22 +/- 4.28 0.006% * 0.0712% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA VAL 125 50.85 +/-12.91 0.000% * 1.1198% (0.68 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 SER 88 23.86 +/- 5.48 0.003% * 0.0551% (0.03 0.02 0.02) = 0.000% QD1 ILE 100 - HB3 SER 88 23.12 +/- 3.15 0.001% * 0.1354% (0.08 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 125 38.77 +/- 6.70 0.000% * 0.8296% (0.50 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 125 40.11 +/- 7.17 0.000% * 0.6569% (0.40 0.02 0.02) = 0.000% QG1 VAL 80 - HA VAL 125 43.53 +/- 9.36 0.000% * 0.3262% (0.20 0.02 0.02) = 0.000% HG12 ILE 29 - HB3 SER 88 28.63 +/- 6.95 0.001% * 0.0805% (0.05 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 125 43.19 +/- 8.47 0.000% * 1.4141% (0.86 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 125 43.26 +/- 9.49 0.000% * 1.3861% (0.84 0.02 0.02) = 0.000% QD1 ILE 100 - HA VAL 125 39.52 +/- 8.27 0.000% * 0.4878% (0.30 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 125 48.44 +/-11.34 0.000% * 1.0065% (0.61 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 125 47.33 +/-12.39 0.000% * 0.8887% (0.54 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 125 44.08 +/- 8.81 0.000% * 0.7132% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 120 - HB2 SER 77 41.98 +/- 9.30 0.000% * 0.1658% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 120 - HB3 SER 77 42.12 +/- 9.00 0.000% * 0.1784% (0.11 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 125 52.96 +/-10.89 0.000% * 0.8887% (0.54 0.02 0.02) = 0.000% HG13 ILE 68 - HA VAL 125 54.38 +/-11.39 0.000% * 1.1198% (0.68 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 125 47.94 +/-12.00 0.000% * 0.2566% (0.16 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 125 45.79 +/-12.54 0.000% * 0.1983% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 120 - HB3 SER 88 49.61 +/-12.12 0.000% * 0.3926% (0.24 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 125 54.90 +/-15.07 0.000% * 0.2900% (0.18 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 125 54.33 +/-11.44 0.000% * 0.1983% (0.12 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 68 (0.90, 1.55, 22.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 69 (0.91, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 70 (0.92, 0.81, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 71 (0.84, 1.54, 22.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 72 (0.75, 0.59, 22.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 73 (0.74, 0.78, 22.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 74 (0.75, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (0.73, -0.03, 22.35 ppm): 12 chemical-shift based assignments, quality = 0.131, support = 3.37, residual support = 69.1: O HG LEU 74 - QD1 LEU 74 2.11 +/- 0.02 75.128% * 22.1729% (0.06 4.23 96.96) = 68.709% kept QD1 ILE 68 - QD1 LEU 74 4.09 +/- 1.40 11.105% * 49.1923% (0.35 1.57 9.71) = 22.533% kept QG2 ILE 101 - QD1 LEU 74 4.49 +/- 1.55 10.163% * 19.7561% (0.16 1.39 3.34) = 8.282% kept HG3 LYS+ 66 - QD1 LEU 74 6.59 +/- 1.58 1.906% * 5.7294% (0.27 0.24 0.02) = 0.450% QG2 ILE 48 - QD1 LEU 74 6.58 +/- 1.93 1.665% * 0.3579% (0.20 0.02 0.02) = 0.025% QD2 LEU 9 - QD1 LEU 74 14.04 +/- 2.73 0.004% * 0.6266% (0.35 0.02 0.02) = 0.000% HG LEU 67 - QD1 LEU 74 8.50 +/- 0.59 0.019% * 0.1107% (0.06 0.02 2.05) = 0.000% QD1 LEU 9 - QD1 LEU 74 14.16 +/- 2.65 0.003% * 0.5670% (0.31 0.02 0.02) = 0.000% QG2 VAL 40 - QD1 LEU 74 15.05 +/- 2.77 0.001% * 0.6101% (0.34 0.02 0.02) = 0.000% HG2 PRO 59 - QD1 LEU 74 11.68 +/- 1.96 0.005% * 0.1251% (0.07 0.02 0.02) = 0.000% HB2 LEU 9 - QD1 LEU 74 15.88 +/- 3.08 0.002% * 0.1251% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 120 - QD1 LEU 74 35.24 +/- 7.26 0.000% * 0.6266% (0.35 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 76 (0.59, 1.63, 22.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (0.59, 0.58, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (0.58, 0.99, 22.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (0.46, -0.03, 22.34 ppm): 3 chemical-shift based assignments, quality = 0.24, support = 3.14, residual support = 97.0: O T QD2 LEU 74 - QD1 LEU 74 2.04 +/- 0.06 99.444% * 99.7685% (0.24 10.00 3.14 96.96) = 99.999% kept QG2 ILE 68 - QD1 LEU 74 5.26 +/- 0.81 0.552% * 0.1055% (0.25 1.00 0.02 9.71) = 0.001% QD2 LEU 43 - QD1 LEU 74 12.59 +/- 2.20 0.003% * 0.1260% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 80 (0.43, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (0.29, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 86 (0.12, 0.99, 22.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 87 (0.11, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 88 (-0.03, -0.03, 22.35 ppm): 1 diagonal assignment: QD1 LEU 74 - QD1 LEU 74 (0.07) kept Peak 90 (-0.30, -0.02, 22.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 91 (-0.43, -0.02, 22.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 92 (8.77, 0.96, 22.09 ppm): 4 chemical-shift based assignments, quality = 0.158, support = 4.69, residual support = 37.7: HN VAL 62 - QG2 VAL 62 2.34 +/- 0.72 98.447% * 98.8227% (0.16 4.69 37.74) = 99.994% kept HN THR 95 - QG2 VAL 62 11.61 +/- 3.01 1.458% * 0.4002% (0.15 0.02 0.02) = 0.006% HN PHE 34 - QG2 VAL 62 14.22 +/- 3.91 0.048% * 0.5088% (0.19 0.02 0.02) = 0.000% HN SER 69 - QG2 VAL 62 10.42 +/- 1.73 0.046% * 0.2683% (0.10 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 93 (8.60, 1.10, 22.30 ppm): 5 chemical-shift based assignments, quality = 0.0661, support = 1.68, residual support = 3.75: HN VAL 80 - QG2 THR 79 3.47 +/- 0.86 94.904% * 94.9251% (0.07 1.68 3.75) = 99.967% kept HN SER 85 - QG2 THR 79 8.10 +/- 2.42 3.234% * 0.4819% (0.03 0.02 0.02) = 0.017% HN VAL 73 - QG2 THR 79 10.57 +/- 2.42 1.846% * 0.7650% (0.04 0.02 0.02) = 0.016% HN LYS+ 20 - QG2 THR 79 18.61 +/- 2.99 0.015% * 2.6969% (0.16 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 79 26.93 +/- 3.86 0.001% * 1.1311% (0.07 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 94 (8.59, 0.95, 22.22 ppm): 12 chemical-shift based assignments, quality = 0.0737, support = 3.82, residual support = 15.1: HN VAL 73 - QG2 VAL 73 3.07 +/- 0.68 91.447% * 84.8213% (0.07 3.82 15.11) = 99.950% kept HN LYS+ 20 - QG2 VAL 99 12.06 +/- 3.63 5.029% * 0.3549% (0.06 0.02 0.02) = 0.023% HN VAL 80 - QG2 VAL 73 9.21 +/- 2.00 1.060% * 0.5396% (0.09 0.02 0.02) = 0.007% HN VAL 73 - QG2 VAL 99 11.07 +/- 3.20 1.865% * 0.2811% (0.05 0.02 0.02) = 0.007% HN LYS+ 20 - QG2 VAL 62 14.43 +/- 3.42 0.133% * 3.2868% (0.55 0.02 0.02) = 0.006% HN THR 39 - QG2 VAL 62 14.00 +/- 3.15 0.077% * 3.1649% (0.53 0.02 0.02) = 0.003% HN LYS+ 20 - QG2 VAL 73 11.45 +/- 2.46 0.286% * 0.5604% (0.09 0.02 0.02) = 0.002% HN VAL 73 - QG2 VAL 62 13.95 +/- 2.63 0.045% * 2.6028% (0.43 0.02 0.02) = 0.002% HN VAL 80 - QG2 VAL 62 18.72 +/- 3.75 0.007% * 3.1649% (0.53 0.02 0.02) = 0.000% HN VAL 80 - QG2 VAL 99 14.31 +/- 3.29 0.027% * 0.3418% (0.06 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 99 20.14 +/- 4.94 0.018% * 0.3418% (0.06 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 73 19.73 +/- 3.16 0.004% * 0.5396% (0.09 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 95 (8.45, 4.27, 63.48 ppm): 10 chemical-shift based assignments, quality = 0.249, support = 0.0199, residual support = 0.0199: HN LEU 74 - HA PRO 104 8.76 +/- 2.24 25.790% * 20.9956% (0.33 0.02 0.02) = 45.947% kept HN GLU- 107 - HA PRO 104 8.43 +/- 0.50 19.744% * 15.3821% (0.24 0.02 0.02) = 25.770% kept HN GLU- 75 - HA PRO 104 9.38 +/- 2.00 16.420% * 7.9503% (0.13 0.02 0.02) = 11.077% kept HN ARG+ 53 - HA PRO 104 9.90 +/- 2.76 13.913% * 8.7086% (0.14 0.02 0.02) = 10.281% kept HN GLU- 18 - HA PRO 104 10.96 +/- 3.68 21.446% * 2.8668% (0.05 0.02 0.02) = 5.217% kept HN GLY 92 - HA PRO 104 15.01 +/- 3.67 1.250% * 10.3109% (0.16 0.02 0.02) = 1.093% kept HN HIS+ 14 - HA PRO 104 13.66 +/- 2.27 1.250% * 4.1921% (0.07 0.02 0.02) = 0.445% HN LYS+ 113 - HA PRO 104 21.80 +/- 3.04 0.091% * 18.3748% (0.29 0.02 0.02) = 0.141% HN HIS+ 6 - HA PRO 104 25.02 +/- 5.03 0.094% * 3.2684% (0.05 0.02 0.02) = 0.026% HN CYS 123 - HA PRO 104 44.13 +/- 9.26 0.003% * 7.9503% (0.13 0.02 0.02) = 0.002% Distance limit 4.72 A violated in 18 structures by 1.45 A, eliminated. Peak unassigned. Peak 96 (8.48, 0.93, 22.17 ppm): 28 chemical-shift based assignments, quality = 0.031, support = 3.86, residual support = 15.5: HN LEU 74 - QG2 VAL 73 3.17 +/- 0.62 83.140% * 34.6830% (0.02 4.07 16.49) = 94.165% kept HN GLU- 18 - QG2 VAL 73 7.11 +/- 2.07 5.448% * 28.2713% (0.16 0.52 0.02) = 5.029% kept HN GLU- 18 - QG1 VAL 47 9.92 +/- 2.92 4.388% * 3.1753% (0.46 0.02 0.02) = 0.455% HN GLY 92 - QG2 VAL 62 12.29 +/- 4.48 4.394% * 1.7410% (0.25 0.02 0.02) = 0.250% HN GLY 92 - HG2 LYS+ 78 14.58 +/- 4.91 0.277% * 2.4050% (0.35 0.02 0.02) = 0.022% HN GLY 92 - QG2 VAL 73 9.13 +/- 2.55 0.575% * 0.9229% (0.13 0.02 0.02) = 0.017% HN GLY 92 - QG1 VAL 47 13.73 +/- 3.93 0.191% * 2.7058% (0.39 0.02 0.02) = 0.017% HN GLU- 107 - QG2 VAL 73 10.51 +/- 3.51 0.636% * 0.6702% (0.10 0.02 0.02) = 0.014% HN GLU- 107 - HG2 LYS+ 78 13.64 +/- 5.90 0.136% * 1.7464% (0.25 0.02 0.02) = 0.008% HN GLU- 18 - QG2 VAL 62 11.80 +/- 2.26 0.116% * 2.0430% (0.29 0.02 0.02) = 0.008% HN LEU 74 - HG2 LYS+ 78 11.18 +/- 2.44 0.358% * 0.4443% (0.06 0.02 0.02) = 0.005% HN GLU- 10 - QG2 VAL 73 14.40 +/- 3.61 0.072% * 0.9584% (0.14 0.02 0.02) = 0.002% HN GLU- 18 - HG2 LYS+ 78 17.16 +/- 3.53 0.020% * 2.8223% (0.41 0.02 0.02) = 0.002% HN GLU- 10 - QG1 VAL 47 18.81 +/- 4.48 0.015% * 2.8100% (0.41 0.02 0.02) = 0.001% HN LEU 74 - QG2 VAL 62 12.19 +/- 2.73 0.119% * 0.3216% (0.05 0.02 0.02) = 0.001% HN GLU- 107 - QG2 VAL 62 17.54 +/- 4.35 0.029% * 1.2642% (0.18 0.02 0.02) = 0.001% HN LEU 74 - QG1 VAL 47 12.53 +/- 2.00 0.038% * 0.4998% (0.07 0.02 0.02) = 0.001% HN GLU- 10 - HG2 LYS+ 78 22.23 +/- 6.10 0.006% * 2.4976% (0.36 0.02 0.02) = 0.000% HN GLU- 107 - QG1 VAL 47 18.07 +/- 3.48 0.006% * 1.9648% (0.28 0.02 0.02) = 0.000% HN LYS+ 113 - QG2 VAL 62 26.15 +/- 6.33 0.006% * 0.9345% (0.13 0.02 0.02) = 0.000% HN GLU- 10 - QG2 VAL 62 20.53 +/- 3.27 0.003% * 1.8080% (0.26 0.02 0.02) = 0.000% HN LYS+ 113 - QG2 VAL 73 19.97 +/- 3.97 0.008% * 0.4954% (0.07 0.02 0.02) = 0.000% HN HIS+ 4 - HG2 LYS+ 78 27.68 +/- 8.75 0.005% * 0.6410% (0.09 0.02 0.02) = 0.000% HN HIS+ 4 - QG1 VAL 47 23.69 +/- 5.47 0.004% * 0.7212% (0.10 0.02 0.02) = 0.000% HN HIS+ 4 - QG2 VAL 73 20.27 +/- 4.46 0.009% * 0.2460% (0.04 0.02 0.02) = 0.000% HN LYS+ 113 - HG2 LYS+ 78 24.06 +/- 7.05 0.002% * 1.2909% (0.19 0.02 0.02) = 0.000% HN LYS+ 113 - QG1 VAL 47 26.09 +/- 6.41 0.001% * 1.4523% (0.21 0.02 0.02) = 0.000% HN HIS+ 4 - QG2 VAL 62 25.45 +/- 3.73 0.001% * 0.4640% (0.07 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 97 (8.26, 4.06, 63.54 ppm): 12 chemical-shift based assignments, quality = 0.0518, support = 4.18, residual support = 19.0: O HN SER 49 - HB2 SER 49 3.27 +/- 0.40 95.763% * 89.6179% (0.05 4.18 19.01) = 99.960% kept HN LEU 67 - HB2 SER 49 8.90 +/- 2.53 3.287% * 0.8116% (0.10 0.02 0.02) = 0.031% HN GLY 58 - HB2 SER 49 12.15 +/- 3.07 0.618% * 0.6342% (0.08 0.02 0.02) = 0.005% HN GLN 16 - HB2 SER 49 12.59 +/- 2.87 0.159% * 1.3381% (0.16 0.02 0.02) = 0.002% HN THR 106 - HB2 SER 49 17.62 +/- 4.60 0.036% * 1.5289% (0.18 0.02 0.02) = 0.001% HN GLU- 12 - HB2 SER 49 17.52 +/- 3.51 0.037% * 0.9979% (0.12 0.02 0.02) = 0.000% HN HIS+ 8 - HB2 SER 49 22.58 +/- 5.75 0.084% * 0.2088% (0.03 0.02 0.02) = 0.000% HN HIS+ 7 - HB2 SER 49 24.02 +/- 5.14 0.007% * 1.1789% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 SER 49 21.08 +/- 3.67 0.004% * 0.8116% (0.10 0.02 0.02) = 0.000% HN ASN 89 - HB2 SER 49 21.16 +/- 4.78 0.003% * 0.5789% (0.07 0.02 0.02) = 0.000% HN ASP- 115 - HB2 SER 49 34.47 +/- 7.24 0.000% * 1.5426% (0.19 0.02 0.02) = 0.000% HN MET 118 - HB2 SER 49 40.43 +/- 9.81 0.000% * 0.7508% (0.09 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 98 (8.25, 3.99, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 99 (8.23, 0.95, 22.08 ppm): 13 chemical-shift based assignments, quality = 0.226, support = 0.738, residual support = 0.9: HN GLY 58 - QG2 VAL 62 6.18 +/- 2.16 36.389% * 31.5811% (0.23 0.75 1.61) = 46.988% kept HN LEU 67 - QG2 VAL 62 5.53 +/- 1.21 35.100% * 19.1186% (0.21 0.50 0.31) = 27.438% kept HN SER 49 - QG2 VAL 62 7.46 +/- 1.97 13.952% * 44.3261% (0.25 0.98 0.24) = 25.286% kept HN GLU- 45 - QG2 VAL 62 8.58 +/- 2.39 9.626% * 0.4090% (0.11 0.02 0.02) = 0.161% HN VAL 94 - QG2 VAL 62 11.26 +/- 3.19 3.850% * 0.6625% (0.18 0.02 0.02) = 0.104% HN VAL 105 - QG2 VAL 62 14.55 +/- 3.84 0.721% * 0.6267% (0.17 0.02 0.02) = 0.018% HN THR 106 - QG2 VAL 62 16.29 +/- 4.36 0.279% * 0.2537% (0.07 0.02 0.02) = 0.003% HN LYS+ 81 - QG2 VAL 62 19.27 +/- 3.40 0.030% * 0.7620% (0.21 0.02 0.02) = 0.001% HN GLU- 12 - QG2 VAL 62 18.09 +/- 2.73 0.022% * 0.6625% (0.18 0.02 0.02) = 0.001% HN ALA 11 - QG2 VAL 62 19.14 +/- 2.96 0.017% * 0.4800% (0.13 0.02 0.02) = 0.000% HN MET 118 - QG2 VAL 62 34.45 +/- 8.61 0.005% * 0.7914% (0.21 0.02 0.02) = 0.000% HN ASP- 115 - QG2 VAL 62 29.80 +/- 6.66 0.004% * 0.2031% (0.06 0.02 0.02) = 0.000% HN LYS+ 117 - QG2 VAL 62 32.40 +/- 8.29 0.006% * 0.1235% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 100 (7.85, 0.96, 22.06 ppm): 5 chemical-shift based assignments, quality = 0.0577, support = 4.18, residual support = 20.5: HN LYS+ 63 - QG2 VAL 62 2.87 +/- 0.82 99.607% * 96.6523% (0.06 4.18 20.48) = 99.997% kept HE22 GLN 16 - QG2 VAL 62 11.75 +/- 2.07 0.147% * 0.9701% (0.12 0.02 0.02) = 0.001% HE21 GLN 16 - QG2 VAL 62 11.37 +/- 2.35 0.196% * 0.2730% (0.03 0.02 0.02) = 0.001% HN THR 38 - QG2 VAL 62 15.53 +/- 3.57 0.031% * 0.8223% (0.10 0.02 0.02) = 0.000% HD22 ASN 89 - QG2 VAL 62 17.68 +/- 4.68 0.019% * 1.2824% (0.16 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 101 (7.51, 0.89, 22.14 ppm): 9 chemical-shift based assignments, quality = 0.395, support = 0.854, residual support = 0.488: HN ASP- 82 - HG2 LYS+ 78 5.69 +/- 1.12 61.499% * 39.7040% (0.31 1.01 0.57) = 69.972% kept HE3 TRP 51 - QG1 VAL 47 9.23 +/- 4.27 22.258% * 42.3039% (0.65 0.51 0.29) = 26.983% kept HE3 TRP 51 - QG2 VAL 47 9.43 +/- 3.67 8.353% * 10.8651% (0.19 0.44 0.29) = 2.601% kept HE21 GLN 16 - QG1 VAL 47 10.77 +/- 3.11 6.318% * 2.2401% (0.87 0.02 0.02) = 0.406% HE21 GLN 16 - QG2 VAL 47 11.21 +/- 2.49 1.071% * 0.6559% (0.26 0.02 0.02) = 0.020% HE21 GLN 16 - HG2 LYS+ 78 15.56 +/- 2.73 0.191% * 1.6151% (0.63 0.02 0.02) = 0.009% HE3 TRP 51 - HG2 LYS+ 78 17.63 +/- 4.10 0.242% * 1.2053% (0.47 0.02 0.02) = 0.008% HN ASP- 82 - QG1 VAL 47 19.03 +/- 3.33 0.031% * 1.0912% (0.42 0.02 0.02) = 0.001% HN ASP- 82 - QG2 VAL 47 19.04 +/- 3.38 0.036% * 0.3195% (0.12 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 1 structures by 0.08 A, kept. Peak 102 (7.33, 0.90, 22.16 ppm): 28 chemical-shift based assignments, quality = 0.616, support = 3.37, residual support = 30.4: HN VAL 47 - QG1 VAL 47 2.40 +/- 0.73 66.877% * 65.1554% (0.68 3.30 30.43) = 85.329% kept HN VAL 47 - QG2 VAL 47 2.93 +/- 0.70 29.792% * 25.0628% (0.23 3.78 30.43) = 14.622% kept HE21 GLN 16 - QG2 VAL 73 6.24 +/- 1.42 0.525% * 3.4062% (0.07 1.65 3.84) = 0.035% HN ARG+ 84 - HG2 LYS+ 78 7.56 +/- 2.39 0.552% * 0.2386% (0.41 0.02 0.02) = 0.003% HZ2 TRP 51 - QG2 VAL 47 11.46 +/- 3.69 0.664% * 0.1811% (0.31 0.02 0.29) = 0.002% HZ PHE 34 - QG1 VAL 47 8.83 +/- 2.03 0.213% * 0.5385% (0.93 0.02 0.02) = 0.002% QE PHE 34 - QG2 VAL 47 8.63 +/- 2.44 0.535% * 0.1811% (0.31 0.02 0.02) = 0.002% QE PHE 34 - QG1 VAL 47 7.68 +/- 1.58 0.169% * 0.5385% (0.93 0.02 0.02) = 0.002% HZ2 TRP 51 - QG1 VAL 47 11.29 +/- 3.96 0.141% * 0.5385% (0.93 0.02 0.29) = 0.001% QD PHE 34 - QG1 VAL 47 8.31 +/- 1.31 0.068% * 0.4350% (0.75 0.02 0.02) = 0.001% HZ PHE 34 - QG2 VAL 47 9.96 +/- 2.56 0.146% * 0.1811% (0.31 0.02 0.02) = 0.001% HE21 GLN 16 - QG1 VAL 47 10.77 +/- 3.11 0.044% * 0.5184% (0.90 0.02 0.02) = 0.000% QD PHE 34 - QG2 VAL 47 9.20 +/- 2.39 0.132% * 0.1463% (0.25 0.02 0.02) = 0.000% HZ2 TRP 51 - QG2 VAL 73 8.74 +/- 2.18 0.072% * 0.0429% (0.07 0.02 0.02) = 0.000% HE21 GLN 16 - QG2 VAL 47 11.21 +/- 2.49 0.018% * 0.1743% (0.30 0.02 0.02) = 0.000% HZ2 TRP 51 - HG2 LYS+ 78 16.88 +/- 4.09 0.006% * 0.3656% (0.63 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 VAL 73 9.46 +/- 2.37 0.032% * 0.0280% (0.05 0.02 0.02) = 0.000% HE21 GLN 16 - HG2 LYS+ 78 15.56 +/- 2.73 0.001% * 0.3519% (0.61 0.02 0.02) = 0.000% QE PHE 34 - QG2 VAL 73 12.57 +/- 2.35 0.004% * 0.0429% (0.07 0.02 0.02) = 0.000% HZ PHE 34 - QG2 VAL 73 13.71 +/- 2.81 0.003% * 0.0429% (0.07 0.02 0.02) = 0.000% HN ARG+ 84 - QG1 VAL 47 19.05 +/- 3.64 0.000% * 0.3515% (0.61 0.02 0.02) = 0.000% QD PHE 34 - QG2 VAL 73 13.70 +/- 2.24 0.002% * 0.0347% (0.06 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 VAL 47 19.04 +/- 3.81 0.000% * 0.1182% (0.20 0.02 0.02) = 0.000% HN VAL 47 - QG2 VAL 73 13.90 +/- 2.28 0.002% * 0.0314% (0.05 0.02 0.02) = 0.000% QE PHE 34 - HG2 LYS+ 78 22.46 +/- 3.91 0.000% * 0.3656% (0.63 0.02 0.02) = 0.000% HZ PHE 34 - HG2 LYS+ 78 24.68 +/- 4.55 0.000% * 0.3656% (0.63 0.02 0.02) = 0.000% HN VAL 47 - HG2 LYS+ 78 23.60 +/- 3.75 0.000% * 0.2678% (0.46 0.02 0.02) = 0.000% QD PHE 34 - HG2 LYS+ 78 23.75 +/- 3.69 0.000% * 0.2953% (0.51 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 103 (6.74, 0.89, 22.15 ppm): 8 chemical-shift based assignments, quality = 0.613, support = 1.14, residual support = 1.48: QE TYR 83 - HG2 LYS+ 78 7.10 +/- 2.76 30.969% * 54.6341% (0.60 1.36 2.04) = 67.299% kept HZ3 TRP 51 - QG1 VAL 47 10.32 +/- 4.80 19.207% * 30.2023% (0.85 0.54 0.29) = 23.074% kept QE TYR 83 - QG2 VAL 73 5.69 +/- 2.01 40.596% * 4.7892% (0.06 1.23 0.39) = 7.733% kept HZ3 TRP 51 - QG2 VAL 47 10.52 +/- 4.27 5.910% * 7.9457% (0.30 0.40 0.29) = 1.868% kept HZ3 TRP 51 - QG2 VAL 73 9.93 +/- 2.06 2.765% * 0.0747% (0.06 0.02 0.02) = 0.008% QE TYR 83 - QG1 VAL 47 13.93 +/- 2.67 0.166% * 1.1766% (0.89 0.02 0.02) = 0.008% HZ3 TRP 51 - HG2 LYS+ 78 18.24 +/- 4.64 0.223% * 0.7666% (0.58 0.02 0.02) = 0.007% QE TYR 83 - QG2 VAL 47 14.12 +/- 2.62 0.164% * 0.4106% (0.31 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 104 (5.37, 1.10, 22.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 106 (4.58, 0.95, 22.15 ppm): 10 chemical-shift based assignments, quality = 0.0243, support = 2.7, residual support = 20.5: T HD3 PRO 52 - QG2 VAL 73 6.01 +/- 1.54 31.094% * 64.5949% (0.01 10.00 2.92 23.93) = 56.444% kept HA LYS+ 72 - QG2 VAL 73 4.83 +/- 0.67 64.661% * 23.7032% (0.04 1.00 2.44 16.24) = 43.072% kept T HD3 PRO 52 - QG2 VAL 62 9.56 +/- 1.93 3.478% * 4.7984% (0.10 10.00 0.02 0.02) = 0.469% HA LYS+ 72 - QG2 VAL 62 14.33 +/- 2.70 0.244% * 1.4460% (0.29 1.00 0.02 0.02) = 0.010% HA LEU 9 - QG2 VAL 73 15.58 +/- 3.69 0.334% * 0.2828% (0.06 1.00 0.02 0.02) = 0.003% HA LEU 9 - QG2 VAL 62 21.56 +/- 3.59 0.014% * 2.1005% (0.42 1.00 0.02 0.02) = 0.001% HA ASP- 25 - QG2 VAL 73 21.20 +/- 3.75 0.106% * 0.2681% (0.05 1.00 0.02 0.02) = 0.001% HA ASP- 25 - QG2 VAL 62 23.53 +/- 3.88 0.014% * 1.9914% (0.40 1.00 0.02 0.02) = 0.001% HA HIS+ 6 - QG2 VAL 62 23.88 +/- 3.89 0.008% * 0.7181% (0.14 1.00 0.02 0.02) = 0.000% HA HIS+ 6 - QG2 VAL 73 18.98 +/- 3.95 0.048% * 0.0967% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 107 (4.51, 4.09, 63.63 ppm): 18 chemical-shift based assignments, quality = 0.0239, support = 0.968, residual support = 4.54: O HA SER 77 - HB3 SER 77 2.73 +/- 0.29 90.583% * 3.5534% (0.02 1.00 1.00 5.32) = 83.233% kept T HA VAL 73 - HB3 SER 77 7.23 +/- 2.89 3.231% * 13.1960% (0.01 10.00 0.69 0.30) = 11.024% kept T HD3 PRO 52 - HB2 SER 49 8.97 +/- 1.11 0.145% * 74.5821% (0.05 10.00 1.16 0.02) = 2.790% kept HA LYS+ 78 - HB3 SER 77 5.59 +/- 0.76 2.635% * 2.3546% (0.02 1.00 0.94 4.90) = 1.604% kept HA ASN 76 - HB3 SER 77 5.36 +/- 0.53 2.465% * 1.9166% (0.01 1.00 0.99 0.02) = 1.222% kept HB THR 46 - HB2 SER 49 6.84 +/- 1.24 0.535% * 0.4763% (0.17 1.00 0.02 0.02) = 0.066% HA LYS+ 55 - HB2 SER 49 11.57 +/- 2.76 0.241% * 0.4763% (0.17 1.00 0.02 0.02) = 0.030% T HA VAL 73 - HB2 SER 49 12.52 +/- 2.62 0.057% * 1.7908% (0.06 10.00 0.02 0.02) = 0.026% T HD3 PRO 52 - HB3 SER 77 10.29 +/- 1.70 0.050% * 0.2739% (0.01 10.00 0.02 0.02) = 0.004% HA LYS+ 55 - HB3 SER 77 13.66 +/- 3.09 0.039% * 0.1014% (0.04 1.00 0.02 0.02) = 0.001% HA SER 77 - HB2 SER 49 17.46 +/- 2.88 0.002% * 0.3338% (0.12 1.00 0.02 0.02) = 0.000% HA ASN 76 - HB2 SER 49 17.10 +/- 2.74 0.003% * 0.1824% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 10 - HB2 SER 49 19.52 +/- 4.82 0.006% * 0.0750% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 SER 49 20.08 +/- 3.41 0.001% * 0.2365% (0.08 1.00 0.02 0.02) = 0.000% HA GLU- 10 - HB3 SER 77 18.72 +/- 4.76 0.007% * 0.0160% (0.01 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 SER 77 20.37 +/- 3.28 0.001% * 0.1014% (0.04 1.00 0.02 0.02) = 0.000% HA CYS 123 - HB2 SER 49 52.14 +/-13.05 0.000% * 0.2751% (0.10 1.00 0.02 0.02) = 0.000% HA CYS 123 - HB3 SER 77 47.09 +/-10.39 0.000% * 0.0586% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 108 (4.51, 1.10, 22.26 ppm): 9 chemical-shift based assignments, quality = 0.109, support = 1.19, residual support = 5.56: HA LYS+ 78 - QG2 THR 79 4.54 +/- 0.81 60.709% * 42.6026% (0.11 1.00 1.31 7.08) = 78.173% kept HA ASN 76 - QG2 THR 79 5.39 +/- 1.51 32.236% * 15.8554% (0.07 1.00 0.75 0.12) = 15.449% kept HA SER 77 - QG2 THR 79 6.44 +/- 0.86 6.081% * 34.5551% (0.14 1.00 0.86 0.02) = 6.351% kept HA LYS+ 55 - QG2 THR 79 15.93 +/- 3.48 0.272% * 1.1962% (0.21 1.00 0.02 0.02) = 0.010% T HD3 PRO 52 - QG2 THR 79 13.39 +/- 1.55 0.094% * 3.2749% (0.06 10.00 0.02 0.02) = 0.009% HA VAL 73 - QG2 THR 79 10.76 +/- 2.08 0.561% * 0.4504% (0.08 1.00 0.02 0.02) = 0.008% HB THR 46 - QG2 THR 79 21.38 +/- 3.61 0.008% * 1.1962% (0.21 1.00 0.02 0.02) = 0.000% HA GLU- 10 - QG2 THR 79 17.71 +/- 4.14 0.036% * 0.2171% (0.04 1.00 0.02 0.02) = 0.000% HA CYS 123 - QG2 THR 79 38.69 +/-10.21 0.003% * 0.6521% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 109 (4.28, 4.28, 63.45 ppm): 1 diagonal assignment: HA PRO 104 - HA PRO 104 (0.21) kept Peak 110 (4.26, 0.73, 22.10 ppm): 38 chemical-shift based assignments, quality = 0.0659, support = 2.8, residual support = 25.4: HA VAL 73 - QG2 VAL 94 4.15 +/- 1.95 36.971% * 12.0448% (0.02 3.49 18.45) = 46.552% kept HD3 PRO 52 - QG2 VAL 94 3.53 +/- 1.21 42.220% * 8.0469% (0.01 3.03 43.15) = 35.516% kept HA HIS+ 8 - QD1 LEU 9 5.14 +/- 0.75 4.340% * 35.3882% (0.33 0.53 5.64) = 16.057% kept HA PRO 52 - QG2 VAL 94 5.94 +/- 1.49 5.164% * 2.5028% (0.02 0.75 43.15) = 1.351% kept HA GLU- 18 - QG2 VAL 94 7.14 +/- 2.45 5.619% * 0.5693% (0.03 0.09 0.02) = 0.334% HA HIS+ 4 - QD1 LEU 9 8.38 +/- 1.96 0.238% * 3.2774% (0.81 0.02 0.02) = 0.081% HA GLU- 75 - QG2 VAL 94 6.75 +/- 1.52 2.747% * 0.1171% (0.03 0.02 0.02) = 0.034% HA LYS+ 108 - QD1 LEU 9 19.42 +/- 8.02 0.043% * 2.8429% (0.71 0.02 0.02) = 0.013% HA ALA 91 - QD1 LEU 9 19.94 +/- 6.02 0.051% * 1.7281% (0.43 0.02 0.02) = 0.009% HA SER 49 - QD1 LEU 9 19.13 +/- 5.12 0.069% * 0.8853% (0.22 0.02 0.02) = 0.006% HA THR 106 - QD1 LEU 9 18.49 +/- 5.71 0.096% * 0.5478% (0.14 0.02 0.02) = 0.006% HA GLU- 56 - QD1 LEU 9 20.90 +/- 5.09 0.013% * 3.5503% (0.88 0.02 0.02) = 0.005% HA GLU- 75 - QD1 LEU 9 16.98 +/- 3.96 0.013% * 3.2774% (0.81 0.02 0.02) = 0.004% HA VAL 73 - QD1 LEU 9 16.50 +/- 3.80 0.019% * 1.9292% (0.48 0.02 0.02) = 0.004% HA GLU- 56 - QG2 VAL 94 10.82 +/- 2.65 0.250% * 0.1269% (0.03 0.02 0.02) = 0.003% HA2 GLY 114 - QD1 LEU 9 25.35 +/-10.04 0.009% * 3.4800% (0.86 0.02 0.02) = 0.003% HA SER 49 - QG2 VAL 94 9.07 +/- 2.05 0.942% * 0.0316% (0.01 0.02 0.02) = 0.003% HA GLU- 18 - QD1 LEU 9 16.04 +/- 3.48 0.008% * 3.5189% (0.87 0.02 0.02) = 0.003% HA PRO 52 - QD1 LEU 9 17.76 +/- 3.43 0.009% * 1.8679% (0.46 0.02 0.02) = 0.002% HD3 PRO 52 - QD1 LEU 9 16.41 +/- 2.84 0.011% * 1.4843% (0.37 0.02 0.02) = 0.002% HA ALA 91 - QG2 VAL 94 8.71 +/- 0.58 0.248% * 0.0617% (0.02 0.02 0.02) = 0.002% HA ARG+ 84 - QG2 VAL 94 10.76 +/- 2.25 0.174% * 0.0821% (0.02 0.02 0.02) = 0.001% HD3 PRO 59 - QD1 LEU 9 21.80 +/- 5.35 0.006% * 1.8679% (0.46 0.02 0.02) = 0.001% HA GLU- 54 - QG2 VAL 94 9.22 +/- 1.69 0.301% * 0.0353% (0.01 0.02 0.02) = 0.001% HA PRO 59 - QD1 LEU 9 23.16 +/- 5.98 0.004% * 2.7133% (0.67 0.02 0.02) = 0.001% HA GLU- 54 - QD1 LEU 9 19.46 +/- 4.60 0.009% * 0.9871% (0.24 0.02 0.02) = 0.001% HD3 PRO 59 - QG2 VAL 94 12.09 +/- 2.57 0.131% * 0.0667% (0.02 0.02 0.02) = 0.001% HA VAL 65 - QD1 LEU 9 22.88 +/- 5.23 0.003% * 2.1534% (0.53 0.02 0.02) = 0.001% HA VAL 65 - QG2 VAL 94 11.69 +/- 2.17 0.066% * 0.0769% (0.02 0.02 0.02) = 0.001% HA PRO 59 - QG2 VAL 94 14.05 +/- 2.54 0.033% * 0.0969% (0.02 0.02 0.02) = 0.000% HA HIS+ 4 - QG2 VAL 94 18.37 +/- 3.37 0.024% * 0.1171% (0.03 0.02 0.02) = 0.000% HA SER 85 - QG2 VAL 94 12.30 +/- 2.11 0.040% * 0.0667% (0.02 0.02 0.02) = 0.000% HA ARG+ 84 - QD1 LEU 9 20.43 +/- 4.65 0.001% * 2.2967% (0.57 0.02 0.02) = 0.000% HA SER 85 - QD1 LEU 9 22.05 +/- 5.38 0.001% * 1.8679% (0.46 0.02 0.02) = 0.000% HA THR 106 - QG2 VAL 94 12.28 +/- 2.21 0.103% * 0.0196% (0.00 0.02 0.02) = 0.000% HA LYS+ 108 - QG2 VAL 94 16.15 +/- 3.02 0.008% * 0.1016% (0.03 0.02 0.02) = 0.000% HA HIS+ 8 - QG2 VAL 94 15.94 +/- 2.97 0.016% * 0.0476% (0.01 0.02 0.02) = 0.000% HA2 GLY 114 - QG2 VAL 94 25.10 +/- 4.62 0.001% * 0.1243% (0.03 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 112 (4.18, 0.93, 22.12 ppm): 21 chemical-shift based assignments, quality = 0.0802, support = 0.943, residual support = 2.77: T HA LYS+ 44 - QG1 VAL 47 2.69 +/- 0.74 84.618% * 36.4854% (0.08 10.00 0.95 2.80) = 98.967% kept T HD3 PRO 52 - QG1 VAL 47 9.92 +/- 2.18 0.557% * 52.2768% (0.12 10.00 0.92 0.14) = 0.933% HA GLU- 64 - QG2 VAL 62 5.39 +/- 1.80 11.981% * 0.1818% (0.19 1.00 0.02 0.02) = 0.070% T HA LYS+ 44 - QG2 VAL 62 8.75 +/- 1.87 0.374% * 0.8885% (0.09 10.00 0.02 0.02) = 0.011% T HD3 PRO 52 - QG2 VAL 62 9.56 +/- 1.93 0.195% * 1.3226% (0.14 10.00 0.02 0.02) = 0.008% HA ASP- 82 - HG2 LYS+ 78 6.39 +/- 1.35 2.072% * 0.1023% (0.11 1.00 0.02 0.57) = 0.007% T HA GLU- 64 - QG1 VAL 47 11.92 +/- 2.48 0.026% * 1.5661% (0.17 10.00 0.02 0.02) = 0.001% T HA VAL 73 - HG2 LYS+ 78 11.48 +/- 2.76 0.050% * 0.4826% (0.05 10.00 0.02 0.02) = 0.001% T HA VAL 73 - QG2 VAL 62 12.75 +/- 2.47 0.044% * 0.4976% (0.05 10.00 0.02 0.02) = 0.001% T HA VAL 73 - QG1 VAL 47 12.93 +/- 1.98 0.044% * 0.4287% (0.05 10.00 0.02 0.02) = 0.001% T HD3 PRO 52 - HG2 LYS+ 78 15.01 +/- 2.37 0.008% * 1.2827% (0.14 10.00 0.02 0.02) = 0.000% T HA GLU- 109 - HG2 LYS+ 78 16.95 +/- 6.80 0.017% * 0.4773% (0.05 10.00 0.02 0.02) = 0.000% T HA GLU- 64 - HG2 LYS+ 78 23.96 +/- 4.28 0.002% * 1.7630% (0.19 10.00 0.02 0.02) = 0.000% T HA GLU- 109 - QG1 VAL 47 21.85 +/- 4.86 0.005% * 0.4240% (0.04 10.00 0.02 0.02) = 0.000% T HA LYS+ 44 - HG2 LYS+ 78 24.82 +/- 3.87 0.001% * 0.8617% (0.09 10.00 0.02 0.02) = 0.000% HA ASP- 82 - QG2 VAL 62 18.31 +/- 2.59 0.002% * 0.1055% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 82 - QG1 VAL 47 18.78 +/- 3.78 0.002% * 0.0909% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 109 - QG2 VAL 62 21.78 +/- 4.98 0.003% * 0.0492% (0.05 1.00 0.02 0.02) = 0.000% HA MET 126 - QG1 VAL 47 49.83 +/-12.24 0.000% * 0.2171% (0.23 1.00 0.02 0.02) = 0.000% HA MET 126 - QG2 VAL 62 50.52 +/-11.73 0.000% * 0.2520% (0.27 1.00 0.02 0.02) = 0.000% HA MET 126 - HG2 LYS+ 78 53.88 +/-12.74 0.000% * 0.2444% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 116 (3.84, 0.95, 22.05 ppm): 9 chemical-shift based assignments, quality = 0.109, support = 0.0198, residual support = 3.07: T HA LYS+ 44 - QG2 VAL 62 8.75 +/- 1.87 17.745% * 26.5135% (0.10 10.00 0.02 0.02) = 47.656% kept T HD3 PRO 52 - QG2 VAL 62 9.56 +/- 1.93 8.724% * 35.7049% (0.13 10.00 0.02 0.02) = 31.553% kept HA ILE 48 - QG2 VAL 62 6.36 +/- 1.98 59.117% * 2.6627% (0.10 1.00 0.02 19.14) = 15.945% kept HA2 GLY 92 - QG2 VAL 62 12.07 +/- 4.54 13.195% * 3.0131% (0.11 1.00 0.02 0.02) = 4.027% kept T HB3 SER 88 - QG2 VAL 62 19.22 +/- 4.28 0.218% * 20.4230% (0.08 10.00 0.02 0.02) = 0.450% HA VAL 13 - QG2 VAL 62 15.21 +/- 2.82 0.739% * 3.7965% (0.14 1.00 0.02 0.02) = 0.284% HD3 PRO 86 - QG2 VAL 62 19.68 +/- 3.50 0.150% * 4.1494% (0.15 1.00 0.02 0.02) = 0.063% HA VAL 87 - QG2 VAL 62 21.01 +/- 4.52 0.085% * 1.6945% (0.06 1.00 0.02 0.02) = 0.015% HD3 PRO 116 - QG2 VAL 62 30.84 +/- 7.52 0.027% * 2.0423% (0.08 1.00 0.02 0.02) = 0.006% Distance limit 4.96 A violated in 9 structures by 0.94 A, eliminated. Peak unassigned. Peak 119 (3.72, -0.04, 22.26 ppm): 5 chemical-shift based assignments, quality = 0.362, support = 4.81, residual support = 445.6: HD3 PRO 52 - QD1 LEU 74 2.75 +/- 0.94 87.680% * 98.8588% (0.36 4.81 445.64) = 99.981% kept HD3 PRO 104 - QD1 LEU 74 5.23 +/- 1.54 11.413% * 0.1014% (0.09 0.02 0.02) = 0.013% HA ILE 48 - QD1 LEU 74 8.11 +/- 2.12 0.894% * 0.4994% (0.44 0.02 0.02) = 0.005% HA LEU 43 - QD1 LEU 74 13.83 +/- 1.90 0.012% * 0.2297% (0.20 0.02 0.02) = 0.000% HB2 HIS+ 4 - QD1 LEU 74 20.45 +/- 3.45 0.002% * 0.3107% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 126 (3.59, 3.58, 63.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 132 (3.45, 0.95, 22.08 ppm): 10 chemical-shift based assignments, quality = 0.213, support = 3.29, residual support = 37.7: O T HA VAL 62 - QG2 VAL 62 2.83 +/- 0.37 90.609% * 98.6214% (0.21 10.00 3.29 37.74) = 99.996% kept HA ILE 48 - QG2 VAL 62 6.36 +/- 1.98 9.122% * 0.0219% (0.05 1.00 0.02 19.14) = 0.002% T HD3 PRO 52 - QG2 VAL 62 9.56 +/- 1.93 0.165% * 0.9875% (0.21 10.00 0.02 0.02) = 0.002% HB2 SER 69 - QG2 VAL 62 11.60 +/- 2.15 0.040% * 0.0632% (0.14 1.00 0.02 0.02) = 0.000% HA THR 39 - QG2 VAL 62 14.00 +/- 3.06 0.021% * 0.0429% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - QG2 VAL 62 15.02 +/- 2.56 0.012% * 0.0429% (0.09 1.00 0.02 0.02) = 0.000% HA VAL 80 - QG2 VAL 62 17.23 +/- 3.84 0.005% * 0.0904% (0.20 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - QG2 VAL 62 16.60 +/- 4.01 0.010% * 0.0391% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 62 16.38 +/- 4.16 0.014% * 0.0232% (0.05 1.00 0.02 0.02) = 0.000% HB THR 79 - QG2 VAL 62 19.73 +/- 2.96 0.001% * 0.0674% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 133 (3.45, 0.73, 22.14 ppm): 10 chemical-shift based assignments, quality = 0.76, support = 0.0198, residual support = 0.0198: T HD3 PRO 52 - QD1 LEU 9 16.41 +/- 2.84 15.462% * 40.0167% (0.87 10.00 0.02 0.02) = 64.510% kept T HA VAL 62 - QD1 LEU 9 22.06 +/- 5.22 3.187% * 35.3439% (0.77 10.00 0.02 0.02) = 11.745% kept T HA ILE 48 - QD1 LEU 9 19.56 +/- 4.65 6.417% * 9.3572% (0.20 10.00 0.02 0.02) = 6.261% kept HA VAL 80 - QD1 LEU 9 19.05 +/- 4.36 10.010% * 4.0836% (0.89 1.00 0.02 0.02) = 4.262% kept HD3 PRO 31 - QD1 LEU 9 18.53 +/- 5.27 16.631% * 2.2262% (0.48 1.00 0.02 0.02) = 3.860% kept HA1 GLY 71 - QD1 LEU 9 18.32 +/- 4.56 10.653% * 2.3956% (0.52 1.00 0.02 0.02) = 2.661% kept HB THR 79 - QD1 LEU 9 19.63 +/- 4.81 11.555% * 2.0597% (0.45 1.00 0.02 0.02) = 2.481% kept HB2 SER 69 - QD1 LEU 9 18.16 +/- 4.13 10.625% * 1.8971% (0.41 1.00 0.02 0.02) = 2.101% kept HB3 PRO 31 - QD1 LEU 9 19.78 +/- 5.08 7.984% * 1.4434% (0.31 1.00 0.02 0.02) = 1.202% kept HA THR 39 - QD1 LEU 9 24.42 +/- 7.30 7.475% * 1.1765% (0.26 1.00 0.02 0.02) = 0.917% Distance limit 5.43 A violated in 20 structures by 6.11 A, eliminated. Peak unassigned. Peak 138 (3.08, 0.89, 22.12 ppm): 18 chemical-shift based assignments, quality = 0.64, support = 3.5, residual support = 30.1: O T HA VAL 47 - QG1 VAL 47 2.58 +/- 0.39 39.362% * 52.7346% (0.77 10.00 3.47 30.43) = 75.331% kept O T HA VAL 47 - QG2 VAL 47 2.52 +/- 0.40 42.986% * 14.9315% (0.22 10.00 3.75 30.43) = 23.293% kept O HB2 LYS+ 78 - HG2 LYS+ 78 2.88 +/- 0.17 16.262% * 2.2627% (0.66 1.00 1.00 5.51) = 1.335% kept T HD3 PRO 52 - QG1 VAL 47 9.92 +/- 2.18 0.038% * 28.7742% (0.92 10.00 0.92 0.14) = 0.040% HA1 GLY 58 - QG2 VAL 47 9.12 +/- 3.19 1.169% * 0.0060% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG1 VAL 47 9.65 +/- 2.92 0.163% * 0.0213% (0.31 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QG2 VAL 47 10.23 +/- 1.62 0.013% * 0.1776% (0.26 10.00 0.02 0.14) = 0.000% T HD3 PRO 52 - HG2 LYS+ 78 15.01 +/- 2.37 0.001% * 0.4658% (0.68 10.00 0.02 0.02) = 0.000% T HA VAL 47 - HG2 LYS+ 78 22.72 +/- 3.91 0.000% * 0.3917% (0.57 10.00 0.02 0.02) = 0.000% HB3 ASP- 25 - QG1 VAL 47 17.82 +/- 3.00 0.001% * 0.0597% (0.87 1.00 0.02 0.02) = 0.000% HB2 LYS+ 78 - QG1 VAL 47 19.15 +/- 2.95 0.000% * 0.0609% (0.89 1.00 0.02 0.02) = 0.000% HB3 ASP- 25 - QG2 VAL 47 18.88 +/- 3.18 0.001% * 0.0169% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 25 - HG2 LYS+ 78 30.02 +/- 8.21 0.000% * 0.0444% (0.65 1.00 0.02 0.02) = 0.000% HB3 HIS+ 8 - QG1 VAL 47 19.80 +/- 5.05 0.001% * 0.0097% (0.14 1.00 0.02 0.02) = 0.000% HB2 LYS+ 78 - QG2 VAL 47 19.16 +/- 2.94 0.000% * 0.0173% (0.25 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 LYS+ 78 20.91 +/- 3.28 0.000% * 0.0158% (0.23 1.00 0.02 0.02) = 0.000% HB3 HIS+ 8 - QG2 VAL 47 20.29 +/- 5.38 0.001% * 0.0028% (0.04 1.00 0.02 0.02) = 0.000% HB3 HIS+ 8 - HG2 LYS+ 78 24.20 +/- 6.65 0.000% * 0.0072% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 139 (2.84, 0.93, 22.15 ppm): 12 chemical-shift based assignments, quality = 0.262, support = 1.12, residual support = 1.4: HA1 GLY 58 - QG2 VAL 62 5.80 +/- 1.59 68.004% * 44.4565% (0.25 1.16 1.61) = 85.901% kept HD3 PRO 52 - QG1 VAL 47 9.92 +/- 2.18 10.082% * 47.2717% (0.34 0.92 0.14) = 13.542% kept HA1 GLY 58 - QG1 VAL 47 9.65 +/- 2.92 14.441% * 0.9005% (0.30 0.02 0.02) = 0.370% HD3 PRO 52 - QG2 VAL 62 9.56 +/- 1.93 6.951% * 0.8763% (0.29 0.02 0.02) = 0.173% HD3 PRO 52 - HG2 LYS+ 78 15.01 +/- 2.37 0.327% * 1.0106% (0.33 0.02 0.02) = 0.009% HB3 HIS+ 3 - QG1 VAL 47 23.94 +/- 6.03 0.054% * 1.0351% (0.34 0.02 0.02) = 0.002% HA1 GLY 58 - HG2 LYS+ 78 20.91 +/- 3.28 0.039% * 0.8833% (0.29 0.02 0.02) = 0.001% HB3 HIS+ 3 - HG2 LYS+ 78 28.15 +/- 8.19 0.026% * 1.0153% (0.33 0.02 0.02) = 0.001% HB3 ASN 119 - QG2 VAL 62 36.82 +/- 9.49 0.027% * 0.5017% (0.17 0.02 0.02) = 0.000% HB3 ASN 119 - HG2 LYS+ 78 37.28 +/-10.52 0.020% * 0.5786% (0.19 0.02 0.02) = 0.000% HB3 HIS+ 3 - QG2 VAL 62 25.43 +/- 4.65 0.013% * 0.8803% (0.29 0.02 0.02) = 0.000% HB3 ASN 119 - QG1 VAL 47 36.52 +/- 9.87 0.017% * 0.5899% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.36 A, kept. Peak 140 (2.48, 0.73, 22.13 ppm): 5 chemical-shift based assignments, quality = 0.706, support = 0.02, residual support = 0.02: HD3 PRO 52 - QD1 LEU 9 16.41 +/- 2.84 41.863% * 17.3596% (0.64 0.02 0.02) = 38.354% kept HB3 LYS+ 81 - QD1 LEU 9 20.34 +/- 4.37 21.563% * 17.1407% (0.63 0.02 0.02) = 19.506% kept HG3 PRO 35 - QD1 LEU 9 22.56 +/- 7.36 15.360% * 21.6453% (0.80 0.02 0.02) = 17.546% kept HB VAL 40 - QD1 LEU 9 24.38 +/- 7.58 11.529% * 22.3790% (0.82 0.02 0.02) = 13.617% kept HA1 GLY 58 - QD1 LEU 9 21.65 +/- 4.88 9.686% * 21.4755% (0.79 0.02 0.02) = 10.978% kept Distance limit 4.76 A violated in 20 structures by 9.00 A, eliminated. Peak unassigned. Peak 142 (2.46, 0.96, 22.04 ppm): 5 chemical-shift based assignments, quality = 0.0989, support = 1.15, residual support = 1.6: HA1 GLY 58 - QG2 VAL 62 5.80 +/- 1.59 59.420% * 96.2711% (0.10 1.16 1.61) = 99.366% kept HG3 GLU- 45 - QG2 VAL 62 7.67 +/- 2.80 27.262% * 0.7537% (0.05 0.02 0.02) = 0.357% HD3 PRO 52 - QG2 VAL 62 9.56 +/- 1.93 10.135% * 1.3663% (0.08 0.02 0.02) = 0.241% HB VAL 40 - QG2 VAL 62 13.76 +/- 2.63 1.150% * 1.2991% (0.08 0.02 0.02) = 0.026% HG3 PRO 35 - QG2 VAL 62 15.28 +/- 5.27 2.032% * 0.3098% (0.02 0.02 0.02) = 0.011% Distance limit 5.06 A violated in 10 structures by 0.99 A, eliminated. Peak unassigned. Peak 143 (2.23, 4.28, 63.44 ppm): 28 chemical-shift based assignments, quality = 0.27, support = 1.25, residual support = 8.62: T HD3 PRO 52 - HA PRO 104 9.83 +/- 1.71 0.708% * 87.9350% (0.27 10.00 1.81 5.38) = 40.604% kept HB3 PRO 52 - HA PRO 104 9.84 +/- 2.90 6.268% * 7.1679% (0.52 1.00 0.75 5.38) = 29.309% kept HB2 LYS+ 113 - HA PRO 112 4.30 +/- 0.31 81.416% * 0.5499% (0.03 1.00 1.00 16.65) = 29.208% kept HB2 GLU- 50 - HA PRO 104 13.26 +/- 3.98 4.811% * 0.1597% (0.44 1.00 0.02 0.02) = 0.501% HG3 GLU- 75 - HA PRO 104 10.78 +/- 2.64 0.977% * 0.1764% (0.48 1.00 0.02 0.02) = 0.112% HB VAL 80 - HA PRO 104 14.94 +/- 3.90 2.123% * 0.0531% (0.15 1.00 0.02 0.02) = 0.074% HG3 GLU- 107 - HA PRO 104 10.96 +/- 1.44 0.505% * 0.1658% (0.45 1.00 0.02 0.02) = 0.055% HG3 GLU- 10 - HA PRO 112 26.00 +/- 9.83 1.186% * 0.0382% (0.10 1.00 0.02 0.02) = 0.030% HG3 GLU- 109 - HA PRO 104 14.16 +/- 2.91 0.291% * 0.1388% (0.38 1.00 0.02 0.02) = 0.026% HG2 GLU- 56 - HA PRO 104 13.96 +/- 4.49 0.268% * 0.1237% (0.34 1.00 0.02 0.02) = 0.022% HG3 GLU- 107 - HA PRO 112 13.13 +/- 2.48 0.434% * 0.0482% (0.13 1.00 0.02 0.02) = 0.014% HG3 GLU- 54 - HA PRO 104 13.09 +/- 3.47 0.278% * 0.0590% (0.16 1.00 0.02 0.02) = 0.011% HG3 GLU- 109 - HA PRO 112 10.79 +/- 1.14 0.402% * 0.0404% (0.11 1.00 0.02 0.02) = 0.011% T HG3 MET 118 - HA PRO 112 18.03 +/- 2.28 0.024% * 0.5447% (0.15 10.00 0.02 0.02) = 0.009% HA1 GLY 58 - HA PRO 104 14.31 +/- 4.04 0.155% * 0.0716% (0.20 1.00 0.02 0.02) = 0.007% T HD3 PRO 52 - HA PRO 112 24.44 +/- 4.10 0.009% * 0.2827% (0.08 10.00 0.02 0.02) = 0.002% HG3 GLU- 10 - HA PRO 104 20.01 +/- 2.86 0.017% * 0.1313% (0.36 1.00 0.02 0.02) = 0.001% HG3 GLU- 75 - HA PRO 112 22.82 +/- 5.45 0.040% * 0.0513% (0.14 1.00 0.02 0.02) = 0.001% HB3 PRO 52 - HA PRO 112 24.70 +/- 4.84 0.037% * 0.0556% (0.15 1.00 0.02 0.02) = 0.001% T HG3 MET 118 - HA PRO 104 33.93 +/- 6.17 0.001% * 1.8736% (0.51 10.00 0.02 0.02) = 0.001% HG2 GLU- 56 - HA PRO 112 26.68 +/- 5.79 0.010% * 0.0360% (0.10 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA PRO 112 27.81 +/- 6.34 0.015% * 0.0208% (0.06 1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA PRO 104 22.79 +/- 2.96 0.006% * 0.0378% (0.10 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HA PRO 112 27.14 +/- 5.91 0.004% * 0.0464% (0.13 1.00 0.02 0.02) = 0.000% HB VAL 80 - HA PRO 112 23.55 +/- 5.24 0.010% * 0.0155% (0.04 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HA PRO 112 25.10 +/- 5.41 0.007% * 0.0172% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA PRO 112 41.68 +/- 6.11 0.000% * 0.0360% (0.10 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA PRO 104 53.93 +/-10.21 0.000% * 0.1237% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 144 (2.04, 0.95, 22.08 ppm): 15 chemical-shift based assignments, quality = 0.225, support = 3.5, residual support = 37.7: O HB VAL 62 - QG2 VAL 62 2.12 +/- 0.02 96.132% * 83.8952% (0.23 1.00 3.50 37.74) = 99.979% kept HB2 GLU- 45 - QG2 VAL 62 8.39 +/- 2.78 2.639% * 0.4164% (0.20 1.00 0.02 0.02) = 0.014% T HB2 LYS+ 44 - QG2 VAL 62 8.89 +/- 2.54 0.175% * 2.3368% (0.11 10.00 0.02 0.02) = 0.005% HB3 GLU- 45 - QG2 VAL 62 8.37 +/- 2.77 0.251% * 0.3486% (0.16 1.00 0.02 0.02) = 0.001% T HD3 PRO 52 - QG2 VAL 62 9.56 +/- 1.93 0.035% * 1.8198% (0.09 10.00 0.02 0.02) = 0.001% HG2 GLU- 64 - QG2 VAL 62 6.11 +/- 1.38 0.508% * 0.0841% (0.04 1.00 0.02 0.02) = 0.001% HG3 ARG+ 53 - QG2 VAL 62 9.87 +/- 2.48 0.253% * 0.0950% (0.04 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 110 - QG2 VAL 62 23.04 +/- 5.27 0.000% * 4.6331% (0.22 10.00 0.02 0.02) = 0.000% T HG3 PRO 86 - QG2 VAL 62 20.68 +/- 3.93 0.000% * 4.7583% (0.22 10.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 62 14.58 +/- 3.24 0.003% * 0.3038% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 62 18.59 +/- 4.69 0.002% * 0.4164% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 62 19.67 +/- 3.40 0.000% * 0.4306% (0.20 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - QG2 VAL 62 25.80 +/- 6.26 0.001% * 0.1802% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - QG2 VAL 62 25.12 +/- 6.10 0.000% * 0.1482% (0.07 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - QG2 VAL 62 30.90 +/- 7.78 0.000% * 0.1335% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 145 (1.66, 4.28, 63.54 ppm): 24 chemical-shift based assignments, quality = 0.14, support = 1.39, residual support = 3.93: T HD3 PRO 52 - HA PRO 104 9.83 +/- 1.71 4.934% * 80.4096% (0.08 10.00 1.81 5.38) = 73.040% kept HB2 GLU- 18 - HA PRO 104 11.26 +/- 4.77 25.073% * 5.0626% (0.33 1.00 0.28 0.02) = 23.370% kept HD3 LYS+ 55 - HA PRO 104 9.98 +/- 5.70 45.223% * 0.1866% (0.17 1.00 0.02 0.02) = 1.554% kept HB3 GLU- 18 - HA PRO 104 12.26 +/- 4.83 11.555% * 0.3416% (0.31 1.00 0.02 0.02) = 0.727% HD3 LYS+ 66 - HA PRO 104 11.61 +/- 3.96 7.366% * 0.4874% (0.45 1.00 0.02 0.02) = 0.661% T HG3 ARG+ 84 - HA PRO 104 15.99 +/- 3.57 0.369% * 4.7038% (0.43 10.00 0.02 0.02) = 0.319% HG2 LYS+ 66 - HA PRO 104 12.12 +/- 3.45 2.814% * 0.4459% (0.41 1.00 0.02 0.02) = 0.231% HB3 ARG+ 22 - HA PRO 104 20.17 +/- 6.54 0.475% * 0.3416% (0.31 1.00 0.02 0.02) = 0.030% HB2 HIS+ 8 - HA PRO 104 21.78 +/- 5.64 0.205% * 0.4704% (0.43 1.00 0.02 0.02) = 0.018% HD3 LYS+ 66 - HA PRO 112 26.77 +/- 6.18 0.487% * 0.1332% (0.12 1.00 0.02 0.02) = 0.012% HB VAL 99 - HA PRO 104 14.55 +/- 1.40 0.288% * 0.1866% (0.17 1.00 0.02 0.02) = 0.010% HB3 MET 97 - HA PRO 104 16.90 +/- 1.51 0.106% * 0.3800% (0.35 1.00 0.02 0.02) = 0.007% HD3 LYS+ 55 - HA PRO 112 23.49 +/- 5.37 0.493% * 0.0510% (0.05 1.00 0.02 0.02) = 0.005% T HG3 ARG+ 84 - HA PRO 112 25.41 +/- 5.78 0.018% * 1.2852% (0.12 10.00 0.02 0.02) = 0.004% HG2 LYS+ 66 - HA PRO 112 27.62 +/- 5.78 0.150% * 0.1218% (0.11 1.00 0.02 0.02) = 0.003% HB2 HIS+ 8 - HA PRO 112 27.85 +/-11.97 0.104% * 0.1285% (0.12 1.00 0.02 0.02) = 0.002% HB3 ARG+ 22 - HA PRO 112 29.19 +/- 9.71 0.124% * 0.0933% (0.09 1.00 0.02 0.02) = 0.002% T HD3 PRO 52 - HA PRO 112 24.44 +/- 4.10 0.030% * 0.2429% (0.02 10.00 0.02 0.02) = 0.001% HB VAL 99 - HA PRO 112 22.90 +/- 6.44 0.092% * 0.0510% (0.05 1.00 0.02 0.02) = 0.001% HB3 GLU- 18 - HA PRO 112 25.55 +/- 6.74 0.046% * 0.0933% (0.09 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA PRO 112 25.39 +/- 6.04 0.031% * 0.0987% (0.09 1.00 0.02 0.02) = 0.001% HB3 MET 97 - HA PRO 112 25.98 +/- 5.70 0.017% * 0.1038% (0.10 1.00 0.02 0.02) = 0.000% T HB3 MET 126 - HA PRO 104 53.39 +/-10.19 0.000% * 4.4595% (0.41 10.00 0.02 0.02) = 0.000% HB3 MET 126 - HA PRO 112 41.02 +/- 6.10 0.001% * 0.1218% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 2 structures by 0.27 A, kept. Not enough quality. Peak unassigned. Peak 146 (1.58, 0.95, 22.10 ppm): 13 chemical-shift based assignments, quality = 0.145, support = 0.0199, residual support = 0.0199: T HD3 LYS+ 60 - QG2 VAL 62 8.91 +/- 1.22 21.066% * 30.3897% (0.15 10.00 0.02 0.02) = 52.851% kept T HG LEU 17 - QG2 VAL 62 12.02 +/- 2.95 7.053% * 34.7242% (0.17 10.00 0.02 0.02) = 20.218% kept T HD3 PRO 52 - QG2 VAL 62 9.56 +/- 1.93 17.186% * 7.9831% (0.04 10.00 0.02 0.02) = 11.326% kept HG3 LYS+ 60 - QG2 VAL 62 8.51 +/- 0.75 27.016% * 3.8978% (0.19 1.00 0.02 0.02) = 8.693% kept HB3 LYS+ 32 - QG2 VAL 62 14.66 +/- 4.65 4.762% * 5.0777% (0.25 1.00 0.02 0.02) = 1.996% kept HB2 PRO 31 - QG2 VAL 62 15.71 +/- 4.40 3.226% * 4.9551% (0.24 1.00 0.02 0.02) = 1.320% kept HD3 LYS+ 32 - QG2 VAL 62 14.12 +/- 4.36 4.936% * 2.6128% (0.13 1.00 0.02 0.02) = 1.065% kept HB3 LEU 17 - QG2 VAL 62 11.93 +/- 3.04 6.330% * 2.0146% (0.10 1.00 0.02 0.02) = 1.053% kept HB ILE 19 - QG2 VAL 62 13.64 +/- 3.21 3.388% * 3.6871% (0.18 1.00 0.02 0.02) = 1.031% kept HB3 LEU 90 - QG2 VAL 62 15.08 +/- 4.88 4.348% * 1.0623% (0.05 1.00 0.02 0.02) = 0.381% HB3 LEU 9 - QG2 VAL 62 21.67 +/- 4.26 0.303% * 1.0623% (0.05 1.00 0.02 0.02) = 0.027% HG3 LYS+ 110 - QG2 VAL 62 23.42 +/- 5.05 0.199% * 1.3385% (0.06 1.00 0.02 0.02) = 0.022% HG2 LYS+ 110 - QG2 VAL 62 23.50 +/- 5.01 0.188% * 1.1950% (0.06 1.00 0.02 0.02) = 0.019% Distance limit 4.98 A violated in 17 structures by 1.72 A, eliminated. Peak unassigned. Peak 147 (1.19, -0.03, 22.24 ppm): 7 chemical-shift based assignments, quality = 0.331, support = 4.1, residual support = 95.9: O HG LEU 74 - QD1 LEU 74 2.11 +/- 0.02 77.199% * 42.7689% (0.35 4.23 96.96) = 86.006% kept O HB2 LEU 74 - QD1 LEU 74 2.73 +/- 0.38 21.239% * 23.0005% (0.23 3.37 96.96) = 12.725% kept HB ILE 68 - QD1 LEU 74 4.59 +/- 0.77 1.436% * 33.8858% (0.36 3.22 9.71) = 1.268% kept HB3 LYS+ 66 - QD1 LEU 74 7.66 +/- 1.56 0.111% * 0.1450% (0.25 0.02 0.02) = 0.000% QG2 THR 106 - QD1 LEU 74 9.85 +/- 1.22 0.010% * 0.1111% (0.19 0.02 0.02) = 0.000% HG3 PRO 59 - QD1 LEU 74 11.74 +/- 1.88 0.004% * 0.0470% (0.08 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 74 20.00 +/- 2.76 0.000% * 0.0418% (0.07 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 148 (0.96, 1.38, 22.13 ppm): 8 chemical-shift based assignments, quality = 0.251, support = 0.02, residual support = 0.02: QG2 VAL 62 - QG2 THR 39 11.45 +/- 2.66 34.641% * 12.5955% (0.22 0.02 0.02) = 33.576% kept HG3 LYS+ 63 - QG2 THR 39 13.17 +/- 3.39 21.090% * 17.7748% (0.31 0.02 0.02) = 28.847% kept QG2 ILE 29 - QG2 THR 39 13.33 +/- 2.69 18.010% * 14.6501% (0.26 0.02 0.02) = 20.304% kept HG12 ILE 29 - QG2 THR 39 15.87 +/- 3.17 6.504% * 11.6013% (0.20 0.02 0.02) = 5.806% kept QD1 LEU 17 - QG2 THR 39 15.19 +/- 2.18 8.812% * 4.5318% (0.08 0.02 0.02) = 3.073% kept HG12 ILE 68 - QG2 THR 39 18.09 +/- 2.41 2.666% * 14.6501% (0.26 0.02 0.02) = 3.006% kept HG LEU 74 - QG2 THR 39 18.48 +/- 2.08 1.979% * 19.0753% (0.34 0.02 0.02) = 2.905% kept QG1 VAL 105 - QG2 THR 39 18.84 +/- 4.14 6.299% * 5.1209% (0.09 0.02 0.02) = 2.482% kept Distance limit 5.07 A violated in 18 structures by 3.86 A, eliminated. Peak unassigned. Peak 149 (0.92, 1.97, 22.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 150 (0.90, -0.03, 22.25 ppm): 17 chemical-shift based assignments, quality = 0.201, support = 4.14, residual support = 85.9: O HG LEU 74 - QD1 LEU 74 2.11 +/- 0.02 86.054% * 31.7438% (0.19 4.23 96.96) = 86.962% kept HG13 ILE 68 - QD1 LEU 74 4.38 +/- 1.09 5.577% * 47.4444% (0.32 3.74 9.71) = 8.423% kept QG2 VAL 73 - QD1 LEU 74 4.45 +/- 1.14 7.893% * 18.3561% (0.14 3.33 16.49) = 4.612% kept QG1 VAL 47 - QD1 LEU 74 9.13 +/- 2.28 0.164% * 0.2675% (0.34 0.02 0.02) = 0.001% QG2 VAL 105 - QD1 LEU 74 8.65 +/- 2.02 0.080% * 0.2681% (0.34 0.02 0.02) = 0.001% QD1 LEU 67 - QD1 LEU 74 7.45 +/- 0.69 0.052% * 0.2628% (0.34 0.02 2.05) = 0.000% QG2 VAL 99 - QD1 LEU 74 7.87 +/- 1.51 0.077% * 0.1006% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 78 - QD1 LEU 74 10.75 +/- 2.48 0.029% * 0.2536% (0.32 0.02 0.02) = 0.000% QG1 VAL 80 - QD1 LEU 74 9.40 +/- 2.00 0.022% * 0.2146% (0.27 0.02 0.02) = 0.000% QG2 VAL 47 - QD1 LEU 74 9.27 +/- 1.92 0.032% * 0.1202% (0.15 0.02 0.02) = 0.000% QD1 ILE 100 - QD1 LEU 74 9.38 +/- 1.25 0.019% * 0.1426% (0.18 0.02 0.02) = 0.000% QG2 VAL 87 - QD1 LEU 74 14.61 +/- 1.78 0.001% * 0.2587% (0.33 0.02 0.02) = 0.000% QG1 VAL 40 - QD1 LEU 74 15.02 +/- 2.45 0.001% * 0.1102% (0.14 0.02 0.02) = 0.000% QG1 VAL 122 - QD1 LEU 74 32.71 +/- 6.95 0.000% * 0.1734% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 120 - QD1 LEU 74 35.71 +/- 7.74 0.000% * 0.1102% (0.14 0.02 0.02) = 0.000% QG2 VAL 125 - QD1 LEU 74 36.84 +/- 8.67 0.000% * 0.1202% (0.15 0.02 0.02) = 0.000% QG2 VAL 122 - QD1 LEU 74 32.55 +/- 7.02 0.000% * 0.0530% (0.07 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 151 (0.83, 0.82, 63.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 154 (0.12, 0.90, 22.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 155 (-0.03, 0.72, 22.14 ppm): 2 chemical-shift based assignments, quality = 0.00623, support = 0.762, residual support = 6.03: QD1 LEU 74 - QG2 VAL 94 3.64 +/- 1.12 99.897% * 16.4102% (0.01 1.00 0.77 6.07) = 99.479% kept T QD1 LEU 74 - QD1 LEU 9 14.16 +/- 2.65 0.103% * 83.5898% (0.12 10.00 0.02 0.02) = 0.521% Distance limit 5.50 A violated in 1 structures by 0.04 A, kept. Peak 157 (8.96, 0.70, 21.70 ppm): 10 chemical-shift based assignments, quality = 0.455, support = 2.42, residual support = 7.24: HN THR 96 - QG2 VAL 94 3.72 +/- 0.95 67.708% * 55.8617% (0.42 2.72 8.41) = 85.977% kept HN LEU 17 - QG2 VAL 94 5.43 +/- 1.84 22.783% * 17.4699% (0.66 0.54 0.02) = 9.048% kept HN MET 97 - QG2 VAL 94 5.75 +/- 1.07 8.498% * 25.7420% (0.73 0.71 0.02) = 4.973% kept HN PHE 21 - QG2 VAL 94 12.33 +/- 2.72 0.313% * 0.3258% (0.33 0.02 0.02) = 0.002% HN ARG+ 22 - QG2 VAL 94 14.67 +/- 2.55 0.040% * 0.4701% (0.48 0.02 0.02) = 0.000% HN MET 97 - QD1 LEU 9 14.57 +/- 3.98 0.222% * 0.0365% (0.04 0.02 0.02) = 0.000% HN THR 96 - QD1 LEU 9 15.68 +/- 3.81 0.149% * 0.0208% (0.02 0.02 0.02) = 0.000% HN ARG+ 22 - QD1 LEU 9 18.45 +/- 4.77 0.109% * 0.0238% (0.02 0.02 0.02) = 0.000% HN LEU 17 - QD1 LEU 9 14.08 +/- 2.22 0.065% * 0.0330% (0.03 0.02 0.02) = 0.000% HN PHE 21 - QD1 LEU 9 17.36 +/- 4.23 0.112% * 0.0165% (0.02 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 158 (8.78, 1.11, 21.74 ppm): 16 chemical-shift based assignments, quality = 0.373, support = 3.23, residual support = 16.6: HN VAL 62 - QG2 THR 61 2.76 +/- 0.67 46.644% * 35.0529% (0.34 3.62 22.10) = 52.702% kept HN THR 95 - QG2 THR 95 2.89 +/- 0.76 42.757% * 29.9955% (0.35 3.01 10.96) = 41.340% kept HN THR 95 - QG2 THR 96 4.86 +/- 1.27 5.818% * 31.6176% (0.81 1.37 6.68) = 5.930% kept HN SER 69 - QG2 THR 95 7.65 +/- 2.40 4.370% * 0.1747% (0.31 0.02 0.02) = 0.025% HN SER 69 - QG2 THR 96 7.91 +/- 2.62 0.278% * 0.4032% (0.71 0.02 0.02) = 0.004% HN PHE 34 - QG2 THR 95 14.49 +/- 4.73 0.052% * 0.1140% (0.20 0.02 0.02) = 0.000% HN SER 69 - QG2 THR 61 12.00 +/- 1.63 0.009% * 0.4477% (0.79 0.02 0.02) = 0.000% HN THR 95 - QG2 THR 79 13.51 +/- 2.70 0.011% * 0.3106% (0.55 0.02 0.02) = 0.000% HN VAL 62 - QG2 THR 95 13.59 +/- 3.60 0.042% * 0.0756% (0.13 0.02 0.02) = 0.000% HN THR 95 - QG2 THR 61 13.61 +/- 2.76 0.004% * 0.5115% (0.90 0.02 0.02) = 0.000% HN PHE 34 - QG2 THR 96 15.02 +/- 4.13 0.005% * 0.2631% (0.46 0.02 0.02) = 0.000% HN SER 69 - QG2 THR 79 14.27 +/- 2.41 0.004% * 0.2719% (0.48 0.02 0.02) = 0.000% HN PHE 34 - QG2 THR 61 15.83 +/- 3.42 0.002% * 0.2922% (0.51 0.02 0.02) = 0.000% HN VAL 62 - QG2 THR 96 14.02 +/- 2.81 0.003% * 0.1744% (0.31 0.02 0.02) = 0.000% HN VAL 62 - QG2 THR 79 20.33 +/- 3.03 0.000% * 0.1176% (0.21 0.02 0.02) = 0.000% HN PHE 34 - QG2 THR 79 24.60 +/- 2.84 0.000% * 0.1774% (0.31 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 159 (8.79, 0.69, 21.70 ppm): 4 chemical-shift based assignments, quality = 0.776, support = 3.44, residual support = 11.1: HN THR 95 - QG2 VAL 94 2.75 +/- 0.67 89.019% * 99.0399% (0.78 3.45 11.12) = 99.914% kept HN SER 69 - QG2 VAL 94 5.01 +/- 1.19 10.926% * 0.6924% (0.94 0.02 0.02) = 0.086% HN ASN 57 - QG2 VAL 94 11.18 +/- 2.17 0.045% * 0.1420% (0.19 0.02 0.02) = 0.000% HN PHE 34 - QG2 VAL 94 15.05 +/- 2.41 0.010% * 0.1257% (0.17 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 160 (8.61, 0.68, 21.70 ppm): 4 chemical-shift based assignments, quality = 0.633, support = 0.0198, residual support = 0.0198: HN LYS+ 20 - QG2 VAL 94 9.99 +/- 2.38 48.580% * 50.9425% (0.76 0.02 0.02) = 73.009% kept HN SER 85 - QG2 VAL 94 11.33 +/- 2.36 23.702% * 23.8771% (0.36 0.02 0.02) = 16.695% kept HN VAL 80 - QG2 VAL 94 11.38 +/- 2.07 25.206% * 12.5902% (0.19 0.02 0.02) = 9.362% kept HN THR 39 - QG2 VAL 94 17.73 +/- 2.55 2.513% * 12.5902% (0.19 0.02 0.02) = 0.933% Distance limit 5.50 A violated in 18 structures by 2.71 A, eliminated. Peak unassigned. Peak 161 (8.27, 1.17, 21.82 ppm): 9 chemical-shift based assignments, quality = 0.172, support = 3.69, residual support = 27.5: HN THR 106 - QG2 THR 106 2.73 +/- 0.77 98.818% * 94.6439% (0.17 3.69 27.55) = 99.991% kept HN ASN 89 - QG2 THR 106 20.16 +/- 5.73 0.705% * 0.9963% (0.33 0.02 0.02) = 0.008% HN LEU 9 - QG2 THR 106 18.80 +/- 6.30 0.163% * 0.3251% (0.11 0.02 0.02) = 0.001% HN ALA 91 - QG2 THR 106 17.63 +/- 4.52 0.254% * 0.2084% (0.07 0.02 0.02) = 0.001% HN HIS+ 8 - QG2 THR 106 19.34 +/- 6.85 0.025% * 0.6813% (0.23 0.02 0.02) = 0.000% HN GLN 16 - QG2 THR 106 13.91 +/- 2.91 0.013% * 0.9136% (0.31 0.02 0.02) = 0.000% HN HIS+ 7 - QG2 THR 106 20.16 +/- 6.96 0.010% * 0.9963% (0.33 0.02 0.02) = 0.000% HN ASP- 28 - QG2 THR 106 19.23 +/- 6.84 0.008% * 0.6388% (0.21 0.02 0.02) = 0.000% HN ASP- 115 - QG2 THR 106 18.24 +/- 3.10 0.003% * 0.5963% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 162 (7.99, -0.11, 21.90 ppm): 5 chemical-shift based assignments, quality = 0.948, support = 4.63, residual support = 35.7: HN LEU 43 - QD1 LEU 43 3.78 +/- 0.84 99.591% * 99.1212% (0.95 4.63 35.73) = 99.999% kept HE22 GLN 16 - QD1 LEU 43 12.62 +/- 2.57 0.270% * 0.4017% (0.89 0.02 0.02) = 0.001% HN SER 27 - QD1 LEU 43 14.55 +/- 3.03 0.103% * 0.0972% (0.22 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 43 25.54 +/- 6.77 0.036% * 0.0972% (0.22 0.02 0.02) = 0.000% HN MET 126 - QD1 LEU 43 49.47 +/-12.27 0.000% * 0.2826% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 163 (7.80, 1.32, 21.76 ppm): 7 chemical-shift based assignments, quality = 0.614, support = 0.802, residual support = 1.14: HN LYS+ 55 - QB ALA 103 5.96 +/- 2.74 50.538% * 54.8156% (0.71 0.83 1.41) = 74.610% kept HE22 GLN 16 - QB ALA 103 6.64 +/- 1.59 22.456% * 28.7813% (0.39 0.79 0.35) = 17.407% kept HE21 GLN 16 - QB ALA 103 6.40 +/- 1.62 23.833% * 12.2899% (0.25 0.53 0.35) = 7.889% kept HN THR 46 - QB ALA 103 13.15 +/- 2.46 2.379% * 1.0615% (0.57 0.02 0.02) = 0.068% HN ALA 93 - QB ALA 103 11.24 +/- 1.52 0.549% * 1.6372% (0.88 0.02 0.02) = 0.024% HN LYS+ 63 - QB ALA 103 13.38 +/- 3.19 0.223% * 0.2874% (0.15 0.02 0.02) = 0.002% HN VAL 87 - QB ALA 103 18.36 +/- 2.01 0.023% * 1.1271% (0.61 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 164 (7.44, 1.12, 21.77 ppm): 8 chemical-shift based assignments, quality = 0.666, support = 3.26, residual support = 17.1: HN THR 61 - QG2 THR 61 2.86 +/- 0.26 81.715% * 96.7358% (0.67 3.26 17.15) = 99.814% kept HE21 GLN 16 - QG2 THR 96 5.67 +/- 2.43 16.681% * 0.8686% (0.98 0.02 0.02) = 0.183% HE21 GLN 16 - QG2 THR 95 7.21 +/- 1.59 1.511% * 0.1618% (0.18 0.02 0.02) = 0.003% HE21 GLN 16 - QG2 THR 61 13.54 +/- 2.11 0.015% * 0.7043% (0.79 0.02 0.02) = 0.000% HN THR 61 - QG2 THR 95 14.96 +/- 3.70 0.062% * 0.1362% (0.15 0.02 0.02) = 0.000% HN THR 61 - QG2 THR 96 15.29 +/- 2.27 0.006% * 0.7312% (0.82 0.02 0.02) = 0.000% HE21 GLN 16 - QG2 THR 79 13.47 +/- 1.99 0.010% * 0.3595% (0.40 0.02 0.02) = 0.000% HN THR 61 - QG2 THR 79 20.85 +/- 3.20 0.001% * 0.3026% (0.34 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 165 (7.34, 1.32, 21.79 ppm): 9 chemical-shift based assignments, quality = 0.492, support = 0.839, residual support = 3.56: HE22 GLN 102 - QB ALA 103 4.76 +/- 1.18 45.970% * 14.6180% (0.22 1.00 9.13) = 35.797% kept HE21 GLN 16 - QB ALA 103 6.40 +/- 1.62 16.039% * 30.0088% (0.85 0.53 0.35) = 25.641% kept HZ2 TRP 51 - QB ALA 103 7.24 +/- 1.71 9.710% * 39.5098% (0.79 0.75 0.29) = 20.437% kept HE ARG+ 53 - QB ALA 103 5.88 +/- 2.05 27.333% * 12.4215% (0.18 1.07 0.81) = 18.086% kept QE PHE 34 - QB ALA 103 12.30 +/- 2.84 0.299% * 1.0550% (0.79 0.02 0.02) = 0.017% HZ PHE 34 - QB ALA 103 13.36 +/- 3.37 0.211% * 1.0550% (0.79 0.02 0.02) = 0.012% HN VAL 47 - QB ALA 103 12.30 +/- 2.01 0.202% * 0.4415% (0.33 0.02 0.02) = 0.005% QD PHE 34 - QB ALA 103 13.42 +/- 2.60 0.142% * 0.5274% (0.40 0.02 0.02) = 0.004% HN ARG+ 84 - QB ALA 103 13.26 +/- 2.03 0.094% * 0.3631% (0.27 0.02 0.02) = 0.002% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 166 (7.34, -0.11, 21.86 ppm): 8 chemical-shift based assignments, quality = 0.793, support = 1.25, residual support = 3.34: QE PHE 34 - QD1 LEU 43 4.78 +/- 0.76 33.085% * 28.4684% (0.96 1.19 3.86) = 44.151% kept QD PHE 34 - QD1 LEU 43 5.14 +/- 0.60 19.534% * 23.1843% (0.59 1.57 3.86) = 21.229% kept HN VAL 47 - QD1 LEU 43 4.72 +/- 0.82 38.014% * 11.2642% (0.52 0.88 1.30) = 20.072% kept HZ PHE 34 - QD1 LEU 43 6.18 +/- 1.05 8.652% * 35.8434% (0.96 1.50 3.86) = 14.536% kept HE21 GLN 16 - QD1 LEU 43 12.64 +/- 2.32 0.263% * 0.4680% (0.94 0.02 0.02) = 0.006% HZ2 TRP 51 - QD1 LEU 43 13.71 +/- 3.18 0.238% * 0.4779% (0.96 0.02 0.02) = 0.005% HE22 GLN 102 - QD1 LEU 43 17.32 +/- 3.56 0.204% * 0.0752% (0.15 0.02 0.02) = 0.001% HN ARG+ 84 - QD1 LEU 43 21.12 +/- 3.27 0.010% * 0.2186% (0.44 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 167 (7.05, 1.32, 21.79 ppm): 3 chemical-shift based assignments, quality = 0.318, support = 0.518, residual support = 0.338: HE21 GLN 16 - QB ALA 103 6.40 +/- 1.62 80.833% * 84.0249% (0.31 0.53 0.35) = 97.769% kept QD TYR 83 - QB ALA 103 9.27 +/- 1.91 16.785% * 8.1206% (0.79 0.02 0.02) = 1.962% kept QE PHE 21 - QB ALA 103 13.56 +/- 3.18 2.382% * 7.8544% (0.77 0.02 0.02) = 0.269% Distance limit 5.50 A violated in 10 structures by 0.96 A, eliminated. Peak unassigned. Peak 168 (7.04, -0.10, 21.91 ppm): 3 chemical-shift based assignments, quality = 0.906, support = 0.02, residual support = 0.02: QE PHE 21 - QD1 LEU 43 8.62 +/- 2.67 75.059% * 51.5176% (0.97 0.02 0.02) = 88.123% kept HE21 GLN 16 - QD1 LEU 43 12.64 +/- 2.32 18.427% * 17.2354% (0.32 0.02 0.02) = 7.238% kept QD TYR 83 - QD1 LEU 43 16.54 +/- 2.83 6.515% * 31.2470% (0.59 0.02 0.02) = 4.639% kept Distance limit 5.50 A violated in 18 structures by 2.75 A, eliminated. Peak unassigned. Peak 169 (6.87, -0.11, 21.86 ppm): 4 chemical-shift based assignments, quality = 0.576, support = 0.02, residual support = 0.02: QD PHE 21 - QD1 LEU 43 9.03 +/- 2.58 55.868% * 25.2756% (0.55 0.02 0.02) = 56.426% kept HZ PHE 21 - QD1 LEU 43 10.01 +/- 2.86 31.309% * 30.6665% (0.67 0.02 0.02) = 38.366% kept HD22 ASN 15 - QD1 LEU 43 14.99 +/- 4.04 12.704% * 9.9394% (0.22 0.02 0.02) = 5.046% kept HD21 ASN 119 - QD1 LEU 43 37.76 +/-10.07 0.119% * 34.1185% (0.74 0.02 0.02) = 0.162% Distance limit 5.43 A violated in 18 structures by 2.65 A, eliminated. Peak unassigned. Peak 170 (4.84, 0.70, 21.72 ppm): 6 chemical-shift based assignments, quality = 0.276, support = 2.21, residual support = 10.9: HA THR 95 - QG2 VAL 94 3.75 +/- 0.55 95.313% * 57.2538% (0.27 2.23 11.12) = 97.905% kept HA MET 97 - QG2 VAL 94 7.20 +/- 1.02 2.747% * 42.4780% (0.33 1.37 0.02) = 2.094% kept HA MET 97 - QD1 LEU 9 14.38 +/- 4.87 0.772% * 0.0296% (0.02 0.02 0.02) = 0.000% HA GLU- 107 - QG2 VAL 94 14.54 +/- 2.23 0.069% * 0.2042% (0.11 0.02 0.02) = 0.000% HA GLU- 107 - QD1 LEU 9 19.12 +/- 7.14 1.008% * 0.0098% (0.01 0.02 0.02) = 0.000% HA THR 95 - QD1 LEU 9 16.24 +/- 3.84 0.090% * 0.0246% (0.01 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.79, 1.17, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.166, support = 1.34, residual support = 9.62: HA GLU- 107 - QG2 THR 106 3.87 +/- 0.41 98.798% * 91.3979% (0.17 1.34 9.63) = 99.978% kept HA ASN 15 - QG2 THR 106 14.79 +/- 4.32 0.880% * 1.8109% (0.22 0.02 0.02) = 0.018% HA LYS+ 113 - QG2 THR 106 14.46 +/- 2.71 0.123% * 2.5105% (0.31 0.02 0.02) = 0.003% HD3 PRO 52 - QG2 THR 106 12.59 +/- 1.56 0.134% * 0.3949% (0.05 0.02 0.02) = 0.001% HA PRO 116 - QG2 THR 106 20.17 +/- 3.82 0.018% * 1.9229% (0.23 0.02 0.02) = 0.000% HA ASP- 115 - QG2 THR 106 19.20 +/- 2.71 0.014% * 1.4728% (0.18 0.02 0.02) = 0.000% HA MET 97 - QG2 THR 106 16.38 +/- 2.63 0.032% * 0.4902% (0.06 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.72, 1.11, 21.83 ppm): 24 chemical-shift based assignments, quality = 0.126, support = 1.88, residual support = 6.85: T HD3 PRO 52 - QG2 THR 96 5.87 +/- 2.15 55.904% * 61.7387% (0.15 10.00 1.43 3.10) = 77.764% kept T HD3 PRO 52 - QG2 THR 95 6.68 +/- 1.62 30.692% * 32.0258% (0.05 10.00 3.48 20.01) = 22.146% kept HA HIS+ 7 - QG2 THR 96 16.58 +/- 5.29 4.326% * 0.2921% (0.50 1.00 0.02 0.02) = 0.028% HA PRO 31 - QG2 THR 95 13.86 +/- 5.18 4.368% * 0.1910% (0.32 1.00 0.02 0.02) = 0.019% T HD3 PRO 52 - QG2 THR 61 11.69 +/- 1.87 0.595% * 0.9435% (0.16 10.00 0.02 0.02) = 0.013% HA2 GLY 30 - QG2 THR 96 13.49 +/- 4.06 0.653% * 0.4627% (0.79 1.00 0.02 0.02) = 0.007% HA PRO 31 - QG2 THR 96 14.24 +/- 4.28 0.515% * 0.5160% (0.88 1.00 0.02 0.02) = 0.006% HA HIS+ 7 - QG2 THR 79 20.98 +/- 5.99 1.162% * 0.2213% (0.38 1.00 0.02 0.02) = 0.006% HA2 GLY 30 - QG2 THR 95 13.29 +/- 4.32 0.875% * 0.1713% (0.29 1.00 0.02 0.02) = 0.003% T HD3 PRO 52 - QG2 THR 79 13.39 +/- 1.55 0.223% * 0.6553% (0.11 10.00 0.02 0.02) = 0.003% HA PRO 31 - QG2 THR 61 17.07 +/- 3.98 0.173% * 0.5627% (0.96 1.00 0.02 0.02) = 0.002% HA2 GLY 30 - QG2 THR 61 17.45 +/- 3.54 0.093% * 0.5046% (0.86 1.00 0.02 0.02) = 0.001% HA HIS+ 7 - QG2 THR 95 17.60 +/- 4.40 0.106% * 0.1081% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 30 - QG2 THR 79 20.78 +/- 3.23 0.023% * 0.3505% (0.59 1.00 0.02 0.02) = 0.000% HA HIS+ 7 - QG2 THR 61 23.34 +/- 4.90 0.025% * 0.3186% (0.54 1.00 0.02 0.02) = 0.000% HA HIS+ 5 - QG2 THR 79 22.49 +/- 7.41 0.109% * 0.0603% (0.10 1.00 0.02 0.02) = 0.000% HA HIS+ 5 - QG2 THR 96 19.00 +/- 4.83 0.065% * 0.0796% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 31 - QG2 THR 79 22.59 +/- 3.65 0.012% * 0.3908% (0.66 1.00 0.02 0.02) = 0.000% HA MET 118 - QG2 THR 61 36.31 +/- 9.28 0.021% * 0.0985% (0.17 1.00 0.02 0.02) = 0.000% HA MET 118 - QG2 THR 79 29.24 +/- 8.40 0.021% * 0.0684% (0.12 1.00 0.02 0.02) = 0.000% HA HIS+ 5 - QG2 THR 95 20.05 +/- 4.47 0.026% * 0.0295% (0.05 1.00 0.02 0.02) = 0.000% HA HIS+ 5 - QG2 THR 61 26.01 +/- 4.85 0.008% * 0.0868% (0.15 1.00 0.02 0.02) = 0.000% HA MET 118 - QG2 THR 96 32.31 +/- 5.94 0.002% * 0.0904% (0.15 1.00 0.02 0.02) = 0.000% HA MET 118 - QG2 THR 95 33.30 +/- 6.73 0.002% * 0.0335% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 4 structures by 0.22 A, kept. Peak 173 (4.52, 1.32, 21.79 ppm): 11 chemical-shift based assignments, quality = 0.393, support = 2.09, residual support = 8.9: HD3 PRO 52 - QB ALA 103 5.84 +/- 0.83 15.929% * 51.2397% (0.23 4.06 20.60) = 40.037% kept HA LYS+ 55 - QB ALA 103 7.08 +/- 2.96 31.723% * 25.2947% (0.64 0.72 1.41) = 39.362% kept HA VAL 73 - QB ALA 103 6.58 +/- 1.82 17.740% * 13.7330% (0.29 0.88 0.56) = 11.951% kept HA LEU 17 - QB ALA 103 6.76 +/- 2.67 24.978% * 6.9667% (0.16 0.82 0.32) = 8.536% kept HA SER 77 - QB ALA 103 8.17 +/- 1.94 2.584% * 0.3307% (0.30 0.02 0.02) = 0.042% HA ASN 76 - QB ALA 103 8.93 +/- 2.41 5.915% * 0.1312% (0.12 0.02 0.02) = 0.038% HA LYS+ 78 - QB ALA 103 10.94 +/- 2.16 0.419% * 0.8099% (0.74 0.02 0.02) = 0.017% HB THR 46 - QB ALA 103 13.32 +/- 2.65 0.419% * 0.7041% (0.64 0.02 0.02) = 0.014% HA THR 79 - QB ALA 103 12.12 +/- 1.95 0.223% * 0.1496% (0.14 0.02 0.02) = 0.002% HA GLU- 10 - QB ALA 103 14.71 +/- 2.10 0.068% * 0.3986% (0.36 0.02 0.02) = 0.001% HA CYS 123 - QB ALA 103 38.26 +/- 8.04 0.001% * 0.2418% (0.22 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.04 A, kept. Peak 182 (4.37, 1.11, 21.80 ppm): 64 chemical-shift based assignments, quality = 0.234, support = 2.11, residual support = 15.0: O HB THR 61 - QG2 THR 61 2.16 +/- 0.01 78.591% * 9.5289% (0.18 2.29 17.15) = 85.228% kept HA TRP 51 - QG2 THR 96 6.14 +/- 2.49 4.510% * 9.1882% (0.53 0.75 0.02) = 4.716% kept HD3 PRO 52 - QG2 THR 96 5.87 +/- 2.15 3.157% * 10.6920% (0.33 1.43 3.10) = 3.841% kept HA VAL 73 - QG2 THR 96 7.41 +/- 2.81 5.261% * 4.0630% (0.94 0.19 0.02) = 2.433% kept HA LYS+ 60 - QG2 THR 61 5.17 +/- 0.29 0.438% * 37.7860% (0.82 2.00 12.39) = 1.885% kept HA VAL 73 - QG2 THR 95 7.24 +/- 2.63 1.516% * 9.2321% (0.27 1.48 1.76) = 1.593% kept HD3 PRO 52 - QG2 THR 95 6.68 +/- 1.62 0.317% * 7.5001% (0.09 3.48 20.01) = 0.270% HA VAL 94 - QG2 THR 95 4.26 +/- 1.07 4.570% * 0.0192% (0.04 0.02 11.12) = 0.010% HA TRP 51 - QG2 THR 95 6.94 +/- 2.14 0.628% * 0.0705% (0.15 0.02 0.02) = 0.005% HA1 GLY 26 - QG2 THR 96 18.60 +/- 5.06 0.133% * 0.2973% (0.64 0.02 0.02) = 0.004% HA ASN 57 - QG2 THR 61 8.00 +/- 1.94 0.085% * 0.3369% (0.73 0.02 0.02) = 0.003% HA2 GLY 26 - QG2 THR 96 18.57 +/- 4.92 0.068% * 0.4177% (0.91 0.02 0.02) = 0.003% HA VAL 94 - QG2 THR 96 6.11 +/- 1.29 0.362% * 0.0668% (0.14 0.02 8.41) = 0.003% HA1 GLY 26 - QG2 THR 95 18.49 +/- 5.03 0.124% * 0.0855% (0.19 0.02 0.02) = 0.001% HB3 HIS+ 4 - QG2 THR 79 22.42 +/- 7.62 0.030% * 0.2539% (0.55 0.02 0.02) = 0.001% HA ASN 57 - QG2 THR 95 14.80 +/- 3.60 0.049% * 0.0997% (0.22 0.02 0.02) = 0.001% HB3 HIS+ 4 - QG2 THR 96 18.68 +/- 5.23 0.010% * 0.4318% (0.94 0.02 0.02) = 0.000% HA VAL 73 - QG2 THR 79 10.76 +/- 2.08 0.014% * 0.2545% (0.55 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 95 18.48 +/- 4.74 0.025% * 0.1202% (0.26 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 79 13.61 +/- 3.49 0.046% * 0.0635% (0.14 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 61 11.35 +/- 1.91 0.007% * 0.2382% (0.52 0.02 0.02) = 0.000% HA HIS+ 3 - QG2 THR 96 19.80 +/- 5.33 0.006% * 0.2450% (0.53 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 96 14.56 +/- 2.69 0.003% * 0.3465% (0.75 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 61 11.69 +/- 1.87 0.006% * 0.1457% (0.32 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 96 17.09 +/- 3.38 0.007% * 0.1079% (0.23 0.02 0.02) = 0.000% HA VAL 73 - QG2 THR 61 14.58 +/- 2.54 0.002% * 0.4207% (0.91 0.02 0.02) = 0.000% HA HIS+ 3 - QG2 THR 79 23.35 +/- 6.99 0.004% * 0.1441% (0.31 0.02 0.02) = 0.000% HA MET 1 - QG2 THR 96 22.22 +/- 6.67 0.002% * 0.3465% (0.75 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 61 15.71 +/- 2.39 0.001% * 0.4060% (0.88 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 95 16.51 +/- 3.77 0.003% * 0.1117% (0.24 0.02 0.02) = 0.000% HA ALA 37 - QG2 THR 61 17.06 +/- 2.74 0.001% * 0.3514% (0.76 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 96 16.59 +/- 2.65 0.001% * 0.3881% (0.84 0.02 0.02) = 0.000% HA VAL 94 - QG2 THR 61 12.85 +/- 2.93 0.004% * 0.0649% (0.14 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 96 18.46 +/- 4.34 0.001% * 0.4177% (0.91 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 79 14.35 +/- 1.92 0.001% * 0.1441% (0.31 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 79 18.69 +/- 3.93 0.001% * 0.2038% (0.44 0.02 0.02) = 0.000% HA MET 1 - QG2 THR 79 25.08 +/- 7.97 0.001% * 0.2038% (0.44 0.02 0.02) = 0.000% HA VAL 94 - QG2 THR 79 13.06 +/- 2.24 0.004% * 0.0393% (0.09 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 79 13.39 +/- 1.55 0.002% * 0.0881% (0.19 0.02 0.02) = 0.000% HA ALA 37 - QG2 THR 96 19.38 +/- 4.77 0.000% * 0.3615% (0.78 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 95 17.98 +/- 4.64 0.001% * 0.1202% (0.26 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 96 15.84 +/- 3.11 0.001% * 0.0856% (0.19 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 95 14.39 +/- 2.90 0.003% * 0.0310% (0.07 0.02 0.02) = 0.000% HA ALA 37 - QG2 THR 95 19.00 +/- 4.82 0.001% * 0.1040% (0.23 0.02 0.02) = 0.000% HA MET 1 - QG2 THR 95 22.88 +/- 6.58 0.001% * 0.0997% (0.22 0.02 0.02) = 0.000% HB3 HIS+ 4 - QG2 THR 95 19.84 +/- 4.94 0.001% * 0.1242% (0.27 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 95 15.54 +/- 3.76 0.002% * 0.0246% (0.05 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 79 24.57 +/- 5.78 0.000% * 0.2456% (0.53 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 61 22.73 +/- 3.66 0.000% * 0.4060% (0.88 0.02 0.02) = 0.000% HA1 GLY 26 - QG2 THR 79 24.60 +/- 6.19 0.000% * 0.1748% (0.38 0.02 0.02) = 0.000% HA1 GLY 26 - QG2 THR 61 22.74 +/- 3.82 0.000% * 0.2890% (0.63 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 79 21.72 +/- 3.57 0.000% * 0.2282% (0.50 0.02 0.02) = 0.000% HA HIS+ 3 - QG2 THR 95 20.76 +/- 4.89 0.001% * 0.0705% (0.15 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 61 20.71 +/- 4.98 0.000% * 0.1049% (0.23 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 79 27.94 +/- 7.60 0.000% * 0.2282% (0.50 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 61 35.18 +/- 8.00 0.000% * 0.3773% (0.82 0.02 0.02) = 0.000% HA MET 1 - QG2 THR 61 28.66 +/- 6.14 0.000% * 0.3369% (0.73 0.02 0.02) = 0.000% HB3 HIS+ 4 - QG2 THR 61 26.22 +/- 3.98 0.000% * 0.4198% (0.91 0.02 0.02) = 0.000% HA HIS+ 3 - QG2 THR 61 26.38 +/- 4.92 0.000% * 0.2382% (0.52 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 96 30.90 +/- 5.40 0.000% * 0.3881% (0.84 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 79 21.39 +/- 3.08 0.000% * 0.0504% (0.11 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 79 27.40 +/- 3.81 0.000% * 0.2456% (0.53 0.02 0.02) = 0.000% HA ALA 37 - QG2 THR 79 28.54 +/- 3.95 0.000% * 0.2125% (0.46 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 95 32.01 +/- 6.10 0.000% * 0.1117% (0.24 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 183 (4.32, 3.94, 21.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 184 (4.31, 1.17, 21.82 ppm): 9 chemical-shift based assignments, quality = 0.0701, support = 2.14, residual support = 27.5: O T HA THR 106 - QG2 THR 106 2.94 +/- 0.38 98.717% * 91.2100% (0.07 10.00 2.14 27.55) = 99.987% kept T HA ILE 29 - QG2 THR 106 18.44 +/- 6.63 0.157% * 4.5681% (0.35 10.00 0.02 0.02) = 0.008% HA PRO 104 - QG2 THR 106 6.97 +/- 0.58 0.819% * 0.3691% (0.28 1.00 0.02 0.16) = 0.003% T HD3 PRO 52 - QG2 THR 106 12.59 +/- 1.56 0.023% * 1.7560% (0.13 10.00 0.02 0.02) = 0.000% HA VAL 73 - QG2 THR 106 11.71 +/- 2.81 0.095% * 0.3968% (0.30 1.00 0.02 0.02) = 0.000% HA PRO 112 - QG2 THR 106 12.34 +/- 2.35 0.060% * 0.4360% (0.34 1.00 0.02 0.02) = 0.000% HA LEU 90 - QG2 THR 106 18.16 +/- 5.14 0.110% * 0.1572% (0.12 1.00 0.02 0.02) = 0.000% T HA VAL 94 - QG2 THR 106 15.02 +/- 2.73 0.014% * 1.0261% (0.08 10.00 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 106 19.25 +/- 5.04 0.005% * 0.0807% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 185 (4.19, 3.95, 21.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 186 (4.17, 1.17, 21.83 ppm): 6 chemical-shift based assignments, quality = 0.171, support = 0.0199, residual support = 0.0199: T HD3 PRO 52 - QG2 THR 106 12.59 +/- 1.56 31.799% * 50.5021% (0.18 10.00 0.02 0.02) = 79.915% kept T HA LYS+ 44 - QG2 THR 106 19.52 +/- 4.79 7.912% * 37.8631% (0.14 10.00 0.02 0.02) = 14.907% kept HA VAL 73 - QG2 THR 106 11.71 +/- 2.81 46.775% * 1.5156% (0.06 1.00 0.02 0.02) = 3.528% kept HB2 SER 88 - QG2 THR 106 20.63 +/- 5.80 9.609% * 2.3498% (0.09 1.00 0.02 0.02) = 1.124% kept HA GLU- 64 - QG2 THR 106 20.21 +/- 4.76 3.789% * 2.6318% (0.10 1.00 0.02 0.02) = 0.496% HA MET 126 - QG2 THR 106 40.84 +/- 7.30 0.115% * 5.1375% (0.19 1.00 0.02 0.02) = 0.029% Distance limit 3.91 A violated in 20 structures by 5.80 A, eliminated. Peak unassigned. Peak 187 (4.11, 1.32, 21.78 ppm): 9 chemical-shift based assignments, quality = 0.639, support = 2.0, residual support = 6.79: HA ARG+ 53 - QB ALA 103 5.01 +/- 2.96 56.605% * 23.8185% (0.71 1.00 1.17 0.81) = 60.283% kept HD3 PRO 52 - QB ALA 103 5.84 +/- 0.83 12.667% * 53.9938% (0.46 1.00 4.06 20.60) = 30.580% kept HA VAL 105 - QB ALA 103 6.06 +/- 0.66 12.379% * 15.7613% (0.82 1.00 0.67 0.02) = 8.724% kept T HA THR 46 - QB ALA 103 12.15 +/- 2.54 0.678% * 5.0879% (0.88 10.00 0.02 0.02) = 0.154% HB THR 106 - QB ALA 103 7.50 +/- 1.08 5.969% * 0.4573% (0.79 1.00 0.02 0.02) = 0.122% HA ALA 70 - QB ALA 103 9.84 +/- 2.69 7.194% * 0.2887% (0.50 1.00 0.02 0.02) = 0.093% HA LYS+ 44 - QB ALA 103 13.47 +/- 2.65 2.388% * 0.3177% (0.55 1.00 0.02 0.02) = 0.034% HA2 GLY 71 - QB ALA 103 10.09 +/- 2.60 1.727% * 0.1009% (0.18 1.00 0.02 0.02) = 0.008% HD2 PRO 59 - QB ALA 103 10.69 +/- 2.55 0.393% * 0.1739% (0.30 1.00 0.02 0.02) = 0.003% Distance limit 4.74 A violated in 2 structures by 0.11 A, kept. Peak 188 (4.07, 3.93, 21.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 189 (3.95, 3.94, 63.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 190 (3.93, 0.70, 21.72 ppm): 22 chemical-shift based assignments, quality = 0.491, support = 2.56, residual support = 33.5: T HD3 PRO 52 - QG2 VAL 94 3.53 +/- 1.21 49.955% * 45.9506% (0.43 10.00 3.03 43.15) = 72.274% kept T HB THR 96 - QG2 VAL 94 4.36 +/- 1.22 16.597% * 45.6362% (0.65 10.00 1.32 8.41) = 23.848% kept HA LEU 74 - QG2 VAL 94 4.24 +/- 1.26 21.472% * 3.8095% (0.66 1.00 1.09 6.07) = 2.576% kept HA THR 96 - QG2 VAL 94 4.59 +/- 0.85 10.101% * 4.0919% (0.37 1.00 2.07 8.41) = 1.301% kept HB3 SER 77 - QG2 VAL 94 8.55 +/- 1.88 0.365% * 0.0472% (0.45 1.00 0.02 0.02) = 0.001% HA ILE 48 - QG2 VAL 94 9.12 +/- 2.01 1.016% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HB2 SER 77 - QG2 VAL 94 9.22 +/- 1.85 0.184% * 0.0340% (0.32 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - QG2 VAL 94 12.67 +/- 2.48 0.044% * 0.0630% (0.59 1.00 0.02 0.02) = 0.000% T HA LYS+ 44 - QD1 LEU 9 20.90 +/- 6.24 0.045% * 0.0523% (0.05 10.00 0.02 0.02) = 0.000% T HB THR 96 - QD1 LEU 9 15.70 +/- 3.88 0.022% * 0.0576% (0.05 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QD1 LEU 9 16.41 +/- 2.84 0.014% * 0.0382% (0.04 10.00 0.02 0.02) = 0.000% HB3 SER 77 - QD1 LEU 9 18.25 +/- 5.03 0.075% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HB2 SER 77 - QD1 LEU 9 18.75 +/- 5.11 0.053% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% T HA ILE 48 - QD1 LEU 9 19.56 +/- 4.65 0.012% * 0.0129% (0.01 10.00 0.02 0.02) = 0.000% HA THR 96 - QD1 LEU 9 15.26 +/- 3.96 0.025% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HA LEU 74 - QD1 LEU 9 16.55 +/- 2.69 0.014% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HA VAL 122 - QD1 LEU 9 39.46 +/-13.91 0.003% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 114 - QG2 VAL 94 24.95 +/- 4.57 0.001% * 0.0288% (0.27 1.00 0.02 0.02) = 0.000% HA1 GLY 114 - QD1 LEU 9 25.33 +/- 9.89 0.003% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HB3 CYS 121 - QD1 LEU 9 37.86 +/-12.68 0.001% * 0.0057% (0.05 1.00 0.02 0.02) = 0.000% HB3 CYS 121 - QG2 VAL 94 38.04 +/- 7.28 0.000% * 0.0686% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 122 - QG2 VAL 94 39.64 +/- 8.49 0.000% * 0.0646% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 196 (3.73, -0.11, 21.88 ppm): 7 chemical-shift based assignments, quality = 0.939, support = 3.45, residual support = 35.7: T HA LEU 43 - QD1 LEU 43 3.00 +/- 0.49 70.690% * 99.6932% (0.94 10.00 3.45 35.73) = 99.993% kept HA LYS+ 44 - QD1 LEU 43 3.93 +/- 0.80 29.076% * 0.0153% (0.14 1.00 0.02 5.50) = 0.006% HA ILE 48 - QD1 LEU 43 8.26 +/- 0.88 0.178% * 0.0976% (0.92 1.00 0.02 0.15) = 0.000% HD3 PRO 52 - QD1 LEU 43 12.23 +/- 1.67 0.022% * 0.0819% (0.77 1.00 0.02 0.02) = 0.000% HD3 PRO 104 - QD1 LEU 43 14.86 +/- 2.64 0.015% * 0.0750% (0.71 1.00 0.02 0.02) = 0.000% HB3 SER 27 - QD1 LEU 43 14.55 +/- 3.42 0.019% * 0.0230% (0.22 1.00 0.02 0.02) = 0.000% HB2 HIS+ 4 - QD1 LEU 43 23.33 +/- 6.38 0.001% * 0.0140% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 198 (2.81, 1.32, 21.80 ppm): 9 chemical-shift based assignments, quality = 0.799, support = 4.06, residual support = 20.6: HD3 PRO 52 - QB ALA 103 5.84 +/- 0.83 75.867% * 97.2838% (0.80 4.06 20.60) = 99.868% kept HA1 GLY 58 - QB ALA 103 9.74 +/- 3.04 10.690% * 0.4498% (0.75 0.02 0.02) = 0.065% HA2 GLY 58 - QB ALA 103 10.15 +/- 3.37 9.962% * 0.3631% (0.61 0.02 0.02) = 0.049% HE3 LYS+ 32 - QB ALA 103 14.83 +/- 3.89 2.100% * 0.4233% (0.71 0.02 0.02) = 0.012% HB2 LEU 90 - QB ALA 103 15.19 +/- 2.93 0.746% * 0.2781% (0.46 0.02 0.02) = 0.003% HE3 LYS+ 111 - QB ALA 103 18.06 +/- 3.39 0.308% * 0.5000% (0.84 0.02 0.02) = 0.002% HB3 ASN 89 - QB ALA 103 16.43 +/- 2.15 0.215% * 0.1177% (0.20 0.02 0.02) = 0.000% HB3 HIS+ 3 - QB ALA 103 21.44 +/- 3.55 0.098% * 0.1803% (0.30 0.02 0.02) = 0.000% HB3 ASN 119 - QB ALA 103 30.66 +/- 6.22 0.014% * 0.4040% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.49 A, kept. Peak 204 (2.11, -0.11, 21.86 ppm): 13 chemical-shift based assignments, quality = 0.662, support = 3.99, residual support = 35.7: O HB3 LEU 43 - QD1 LEU 43 2.94 +/- 0.40 29.821% * 68.4231% (0.99 3.53 35.73) = 50.008% kept O HB2 LEU 43 - QD1 LEU 43 2.45 +/- 0.41 69.223% * 29.4659% (0.34 4.45 35.73) = 49.990% kept HB VAL 47 - QD1 LEU 43 5.89 +/- 1.37 0.828% * 0.0969% (0.25 0.02 1.30) = 0.002% HB VAL 65 - QD1 LEU 43 13.11 +/- 3.65 0.041% * 0.2821% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD1 LEU 43 23.99 +/- 6.62 0.042% * 0.1199% (0.31 0.02 0.02) = 0.000% HG3 GLU- 56 - QD1 LEU 43 15.01 +/- 2.92 0.005% * 0.3885% (0.99 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 LEU 43 12.66 +/- 3.21 0.018% * 0.0776% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - QD1 LEU 43 12.23 +/- 1.67 0.005% * 0.1656% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD1 LEU 43 24.77 +/- 7.15 0.008% * 0.0969% (0.25 0.02 0.02) = 0.000% HB2 ASP- 28 - QD1 LEU 43 12.54 +/- 2.70 0.007% * 0.0969% (0.25 0.02 0.02) = 0.000% HB3 GLU- 75 - QD1 LEU 43 16.61 +/- 2.84 0.001% * 0.3738% (0.95 0.02 0.02) = 0.000% HB VAL 87 - QD1 LEU 43 25.14 +/- 4.52 0.000% * 0.2669% (0.68 0.02 0.02) = 0.000% HB VAL 125 - QD1 LEU 43 48.22 +/-12.58 0.000% * 0.1458% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 214 (1.62, -0.11, 21.89 ppm): 12 chemical-shift based assignments, quality = 0.634, support = 0.442, residual support = 0.14: HD3 LYS+ 32 - QD1 LEU 43 6.34 +/- 2.12 44.368% * 36.0158% (0.59 0.45 0.02) = 68.292% kept HB2 LEU 67 - QD1 LEU 43 10.86 +/- 3.67 15.289% * 46.0107% (0.78 0.44 0.42) = 30.065% kept HB3 LYS+ 32 - QD1 LEU 43 7.24 +/- 2.49 28.313% * 0.4584% (0.17 0.02 0.02) = 0.555% HG2 LYS+ 110 - QD1 LEU 43 24.61 +/- 7.09 3.659% * 2.3475% (0.87 0.02 0.02) = 0.367% HG12 ILE 101 - QD1 LEU 43 14.45 +/- 3.10 3.303% * 2.0960% (0.78 0.02 0.02) = 0.296% HB ILE 100 - QD1 LEU 43 18.10 +/- 4.06 1.652% * 2.1864% (0.81 0.02 0.02) = 0.154% HG3 LYS+ 110 - QD1 LEU 43 24.54 +/- 6.82 1.128% * 2.2705% (0.84 0.02 0.02) = 0.109% HB3 LEU 17 - QD1 LEU 43 11.98 +/- 2.31 0.971% * 1.9007% (0.70 0.02 0.02) = 0.079% HG LEU 23 - QD1 LEU 43 13.54 +/- 3.27 0.883% * 1.9007% (0.70 0.02 0.02) = 0.072% HD3 PRO 52 - QD1 LEU 43 12.23 +/- 1.67 0.392% * 0.4209% (0.16 0.02 0.02) = 0.007% HG3 LYS+ 78 - QD1 LEU 43 21.94 +/- 3.79 0.032% * 2.5944% (0.96 0.02 0.02) = 0.004% HD2 LYS+ 120 - QD1 LEU 43 40.11 +/-11.55 0.009% * 1.7980% (0.67 0.02 0.02) = 0.001% Distance limit 4.88 A violated in 6 structures by 0.70 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 223 (1.42, 1.15, 63.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 224 (1.42, -0.11, 21.88 ppm): 11 chemical-shift based assignments, quality = 0.88, support = 2.04, residual support = 4.44: HD3 LYS+ 44 - QD1 LEU 43 4.55 +/- 1.06 54.115% * 47.3878% (0.98 1.75 5.50) = 67.514% kept QB ALA 42 - QD1 LEU 43 5.15 +/- 0.39 24.816% * 49.3850% (0.67 2.66 2.25) = 32.266% kept QG2 THR 38 - QD1 LEU 43 6.35 +/- 1.08 14.309% * 0.4139% (0.75 0.02 0.02) = 0.156% QB ALA 37 - QD1 LEU 43 8.57 +/- 1.56 4.967% * 0.4139% (0.75 0.02 0.02) = 0.054% HD3 LYS+ 20 - QD1 LEU 43 11.48 +/- 2.82 1.104% * 0.1206% (0.22 0.02 0.02) = 0.004% HB3 LYS+ 60 - QD1 LEU 43 13.35 +/- 3.69 0.251% * 0.3285% (0.60 0.02 0.02) = 0.002% HG3 LYS+ 55 - QD1 LEU 43 14.77 +/- 3.51 0.164% * 0.4523% (0.82 0.02 0.02) = 0.002% HG3 LYS+ 108 - QD1 LEU 43 22.72 +/- 5.73 0.117% * 0.5415% (0.98 0.02 0.02) = 0.002% HG LEU 74 - QD1 LEU 43 13.26 +/- 1.82 0.112% * 0.2019% (0.37 0.02 0.02) = 0.001% HD3 LYS+ 113 - QD1 LEU 43 28.77 +/- 7.96 0.017% * 0.4697% (0.85 0.02 0.02) = 0.000% HG LEU 90 - QD1 LEU 43 19.12 +/- 3.80 0.028% * 0.2849% (0.52 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 227 (1.32, 1.32, 21.79 ppm): 1 diagonal assignment: QB ALA 103 - QB ALA 103 (0.84) kept Peak 245 (1.17, 1.17, 21.82 ppm): 1 diagonal assignment: QG2 THR 106 - QG2 THR 106 (0.35) kept Peak 246 (1.16, 0.81, 21.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (1.16, -0.11, 21.88 ppm): 8 chemical-shift based assignments, quality = 0.635, support = 0.02, residual support = 0.02: HG3 PRO 59 - QD1 LEU 43 12.89 +/- 4.72 11.059% * 19.7103% (0.98 0.02 0.02) = 32.000% kept HG3 LYS+ 32 - QD1 LEU 43 7.16 +/- 1.81 68.358% * 3.0412% (0.15 0.02 0.02) = 30.518% kept QG2 THR 106 - QD1 LEU 43 16.50 +/- 4.95 5.927% * 16.4635% (0.82 0.02 0.02) = 14.325% kept HB3 LYS+ 66 - QD1 LEU 43 12.22 +/- 2.51 6.373% * 13.5392% (0.67 0.02 0.02) = 12.666% kept HG LEU 74 - QD1 LEU 43 13.26 +/- 1.82 1.746% * 19.4385% (0.97 0.02 0.02) = 4.983% kept HB ILE 68 - QD1 LEU 43 12.44 +/- 2.09 5.366% * 3.9007% (0.19 0.02 0.02) = 3.073% kept HB2 LEU 74 - QD1 LEU 43 14.44 +/- 2.52 1.136% * 14.3126% (0.71 0.02 0.02) = 2.387% kept HD3 LYS+ 111 - QD1 LEU 43 27.17 +/- 6.53 0.034% * 9.5941% (0.48 0.02 0.02) = 0.048% Distance limit 5.10 A violated in 13 structures by 1.02 A, eliminated. Peak unassigned. Peak 258 (1.01, 1.17, 21.82 ppm): 4 chemical-shift based assignments, quality = 0.296, support = 0.02, residual support = 0.02: T HG LEU 74 - QG2 THR 106 11.89 +/- 1.35 21.093% * 76.5214% (0.30 10.00 0.02 0.02) = 72.782% kept HG13 ILE 100 - QG2 THR 106 10.49 +/- 2.77 43.154% * 7.1561% (0.28 1.00 0.02 0.02) = 13.925% kept QG1 VAL 99 - QG2 THR 106 11.47 +/- 1.51 20.025% * 8.8578% (0.34 1.00 0.02 0.02) = 7.998% kept HG2 LYS+ 20 - QG2 THR 106 15.96 +/- 5.80 15.729% * 7.4647% (0.29 1.00 0.02 0.02) = 5.294% kept Distance limit 3.17 A violated in 20 structures by 5.17 A, eliminated. Peak unassigned. Peak 260 (0.92, -0.11, 21.79 ppm): 17 chemical-shift based assignments, quality = 0.531, support = 1.19, residual support = 1.22: QG1 VAL 47 - QD1 LEU 43 4.07 +/- 0.70 79.492% * 47.0224% (0.53 1.21 1.30) = 91.058% kept QD1 LEU 67 - QD1 LEU 43 9.24 +/- 3.15 8.382% * 42.9805% (0.59 0.99 0.42) = 8.776% kept QG2 VAL 99 - QD1 LEU 43 13.32 +/- 4.01 2.494% * 1.1082% (0.75 0.02 0.02) = 0.067% QG1 VAL 105 - QD1 LEU 43 14.51 +/- 3.64 4.797% * 0.4935% (0.33 0.02 0.02) = 0.058% QD1 LEU 17 - QD1 LEU 43 10.63 +/- 1.82 0.796% * 0.5382% (0.36 0.02 0.02) = 0.010% QG2 VAL 62 - QD1 LEU 43 9.36 +/- 1.95 1.919% * 0.1852% (0.13 0.02 0.02) = 0.009% HG12 ILE 29 - QD1 LEU 43 11.37 +/- 2.94 1.404% * 0.2102% (0.14 0.02 0.02) = 0.007% HG13 ILE 68 - QD1 LEU 43 12.88 +/- 2.19 0.204% * 0.9613% (0.65 0.02 0.02) = 0.005% QG2 VAL 73 - QD1 LEU 43 12.89 +/- 1.89 0.137% * 1.1356% (0.77 0.02 0.02) = 0.004% QG2 VAL 105 - QD1 LEU 43 15.33 +/- 3.81 0.174% * 0.7281% (0.49 0.02 0.02) = 0.003% HG LEU 74 - QD1 LEU 43 13.26 +/- 1.82 0.109% * 0.7247% (0.49 0.02 0.02) = 0.002% QD1 ILE 100 - QD1 LEU 43 15.68 +/- 3.27 0.040% * 0.4131% (0.28 0.02 0.02) = 0.000% QG2 VAL 87 - QD1 LEU 43 20.98 +/- 4.03 0.015% * 0.9174% (0.62 0.02 0.02) = 0.000% HD3 LYS+ 120 - QD1 LEU 43 40.17 +/-11.87 0.009% * 1.1356% (0.77 0.02 0.02) = 0.000% QG1 VAL 80 - QD1 LEU 43 18.18 +/- 3.05 0.018% * 0.2993% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 78 - QD1 LEU 43 21.73 +/- 3.66 0.005% * 0.9613% (0.65 0.02 0.02) = 0.000% QG1 VAL 122 - QD1 LEU 43 36.45 +/-10.12 0.005% * 0.1852% (0.13 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.03 A, kept. Peak 266 (0.70, -0.10, 21.87 ppm): 10 chemical-shift based assignments, quality = 0.818, support = 0.421, residual support = 0.181: QD1 ILE 19 - QD1 LEU 43 7.81 +/- 2.45 16.768% * 19.4954% (0.86 0.31 0.02) = 37.222% kept HG LEU 67 - QD1 LEU 43 10.98 +/- 4.00 7.975% * 37.9107% (0.96 0.55 0.42) = 34.423% kept QG2 ILE 48 - QD1 LEU 43 7.20 +/- 1.16 7.606% * 20.9147% (0.56 0.51 0.15) = 18.113% kept HG12 ILE 19 - QD1 LEU 43 9.30 +/- 2.64 4.264% * 16.1748% (0.76 0.29 0.02) = 7.854% kept QG2 VAL 40 - QD1 LEU 43 5.39 +/- 1.30 52.670% * 0.2515% (0.17 0.02 0.02) = 1.508% kept QG1 VAL 62 - QD1 LEU 43 8.84 +/- 2.06 6.060% * 0.3993% (0.28 0.02 0.02) = 0.276% QG2 ILE 101 - QD1 LEU 43 12.49 +/- 2.46 2.327% * 0.9865% (0.68 0.02 0.02) = 0.261% HG2 PRO 59 - QD1 LEU 43 13.40 +/- 4.95 1.223% * 1.3586% (0.94 0.02 0.02) = 0.189% QG2 VAL 94 - QD1 LEU 43 11.21 +/- 2.03 0.707% * 1.1500% (0.80 0.02 0.02) = 0.093% HB2 LEU 9 - QD1 LEU 43 19.83 +/- 5.74 0.399% * 1.3586% (0.94 0.02 0.02) = 0.062% Distance limit 5.04 A violated in 2 structures by 0.22 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 272 (0.48, -0.11, 21.89 ppm): 1 chemical-shift based assignment, quality = 0.754, support = 3.86, residual support = 35.7: O QD2 LEU 43 - QD1 LEU 43 2.05 +/- 0.07 100.000% *100.0000% (0.75 3.86 35.73) = 100.000% kept Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 280 (-0.10, -0.11, 21.88 ppm): 1 diagonal assignment: QD1 LEU 43 - QD1 LEU 43 (0.98) kept Peak 283 (8.95, 1.09, 21.50 ppm): 15 chemical-shift based assignments, quality = 0.108, support = 2.23, residual support = 7.16: HN THR 96 - QG2 THR 96 2.65 +/- 0.73 59.230% * 17.4198% (0.08 2.15 8.57) = 64.113% kept HN THR 96 - QG2 THR 95 3.96 +/- 0.39 5.247% * 64.9026% (0.21 3.13 6.68) = 21.159% kept HN MET 97 - QG2 THR 96 3.44 +/- 0.86 29.763% * 7.2633% (0.06 1.34 1.84) = 13.433% kept HN MET 97 - QG2 THR 95 5.45 +/- 1.12 2.651% * 7.7188% (0.14 0.55 0.02) = 1.272% kept HN LEU 17 - QG2 THR 95 8.02 +/- 2.10 0.993% * 0.1930% (0.10 0.02 0.02) = 0.012% HN LEU 17 - QG2 THR 96 6.83 +/- 2.35 1.877% * 0.0752% (0.04 0.02 0.02) = 0.009% HN PHE 21 - QG2 THR 96 13.02 +/- 4.22 0.184% * 0.1504% (0.08 0.02 0.02) = 0.002% HN PHE 21 - QG2 THR 95 12.98 +/- 3.75 0.028% * 0.3860% (0.20 0.02 0.02) = 0.001% HN ARG+ 22 - QG2 THR 95 15.26 +/- 3.78 0.008% * 0.4266% (0.22 0.02 0.02) = 0.000% HN ARG+ 22 - QG2 THR 96 15.21 +/- 4.09 0.008% * 0.1662% (0.09 0.02 0.02) = 0.000% HN LEU 17 - QG2 THR 61 14.77 +/- 2.58 0.005% * 0.1474% (0.08 0.02 0.02) = 0.000% HN THR 96 - QG2 THR 61 15.06 +/- 2.33 0.002% * 0.3173% (0.16 0.02 0.02) = 0.000% HN ARG+ 22 - QG2 THR 61 20.29 +/- 3.17 0.001% * 0.3259% (0.17 0.02 0.02) = 0.000% HN MET 97 - QG2 THR 61 16.49 +/- 2.43 0.002% * 0.2127% (0.11 0.02 0.02) = 0.000% HN PHE 21 - QG2 THR 61 18.43 +/- 2.67 0.001% * 0.2949% (0.15 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 284 (8.80, 0.82, 21.52 ppm): 5 chemical-shift based assignments, quality = 0.248, support = 2.34, residual support = 11.1: HN THR 95 - QG1 VAL 94 3.28 +/- 0.76 72.980% * 93.1410% (0.25 2.35 11.12) = 99.434% kept HN SER 69 - QG1 VAL 94 4.80 +/- 1.48 26.738% * 1.4261% (0.45 0.02 0.02) = 0.558% HN ASN 57 - QG1 VAL 94 10.65 +/- 2.53 0.190% * 2.3098% (0.73 0.02 0.02) = 0.006% HN LYS+ 60 - QG1 VAL 94 13.06 +/- 2.97 0.059% * 1.1938% (0.38 0.02 0.02) = 0.001% HN LYS+ 32 - QG1 VAL 94 13.67 +/- 2.83 0.033% * 1.9293% (0.61 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 285 (8.60, 1.42, 21.47 ppm): 4 chemical-shift based assignments, quality = 0.492, support = 2.2, residual support = 8.23: HN THR 39 - QG2 THR 38 3.52 +/- 0.58 99.805% * 97.1094% (0.49 2.20 8.23) = 99.997% kept HN LYS+ 20 - QG2 THR 38 12.96 +/- 1.99 0.187% * 1.3404% (0.75 0.02 0.02) = 0.003% HN VAL 73 - QG2 THR 38 19.98 +/- 2.79 0.007% * 0.6656% (0.37 0.02 0.02) = 0.000% HN VAL 80 - QG2 THR 38 25.95 +/- 3.26 0.001% * 0.8846% (0.49 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 286 (8.47, 4.18, 62.80 ppm): 12 chemical-shift based assignments, quality = 0.0833, support = 4.46, residual support = 16.5: O HN LEU 74 - HA VAL 73 2.25 +/- 0.06 99.634% * 93.6179% (0.08 4.46 16.49) = 99.997% kept HN GLY 92 - HA VAL 73 9.30 +/- 2.89 0.225% * 0.7151% (0.14 0.02 0.02) = 0.002% HN GLU- 18 - HA VAL 73 8.30 +/- 1.76 0.087% * 0.4195% (0.08 0.02 0.02) = 0.000% HN GLU- 107 - HB2 SER 88 24.51 +/- 7.13 0.024% * 0.8022% (0.16 0.02 0.02) = 0.000% HN GLY 92 - HB2 SER 88 11.47 +/- 1.64 0.009% * 0.7811% (0.16 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 73 13.56 +/- 3.32 0.007% * 0.7345% (0.15 0.02 0.02) = 0.000% HN GLU- 10 - HB2 SER 88 27.25 +/- 6.99 0.011% * 0.3038% (0.06 0.02 0.02) = 0.000% HN LEU 74 - HB2 SER 88 17.26 +/- 2.43 0.001% * 0.4582% (0.09 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 73 17.82 +/- 3.17 0.001% * 0.2781% (0.06 0.02 0.02) = 0.000% HN LYS+ 113 - HB2 SER 88 34.44 +/- 7.89 0.000% * 0.7472% (0.15 0.02 0.02) = 0.000% HN GLU- 18 - HB2 SER 88 21.36 +/- 3.58 0.000% * 0.4582% (0.09 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 73 25.20 +/- 4.33 0.000% * 0.6841% (0.14 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 287 (8.23, 4.38, 63.07 ppm): 13 chemical-shift based assignments, quality = 0.347, support = 3.99, residual support = 17.6: HN VAL 94 - HA VAL 73 4.95 +/- 2.57 70.207% * 81.8374% (0.35 4.16 18.45) = 95.128% kept HN VAL 105 - HA VAL 73 9.00 +/- 3.44 24.126% * 12.1210% (0.32 0.67 0.15) = 4.842% kept HN GLN 16 - HA VAL 73 9.72 +/- 1.72 3.470% * 0.1416% (0.13 0.02 3.84) = 0.008% HN LEU 67 - HA VAL 73 10.81 +/- 1.74 0.496% * 0.7927% (0.70 0.02 0.02) = 0.007% HN GLU- 12 - HA VAL 73 14.06 +/- 2.90 0.483% * 0.7465% (0.66 0.02 0.02) = 0.006% HN THR 106 - HA VAL 73 11.81 +/- 3.02 0.531% * 0.3936% (0.35 0.02 0.02) = 0.003% HN SER 49 - HA VAL 73 12.88 +/- 1.70 0.177% * 0.7805% (0.69 0.02 0.02) = 0.002% HN LYS+ 81 - HA VAL 73 12.46 +/- 1.99 0.169% * 0.7927% (0.70 0.02 0.02) = 0.002% HN ALA 11 - HA VAL 73 15.56 +/- 2.65 0.236% * 0.2496% (0.22 0.02 0.02) = 0.001% HN GLY 58 - HA VAL 73 14.60 +/- 1.68 0.069% * 0.8087% (0.72 0.02 0.02) = 0.001% HN GLU- 45 - HA VAL 73 16.97 +/- 2.21 0.032% * 0.2017% (0.18 0.02 0.02) = 0.000% HN ASP- 115 - HA VAL 73 30.05 +/- 4.49 0.001% * 0.3325% (0.29 0.02 0.02) = 0.000% HN MET 118 - HA VAL 73 36.31 +/- 5.88 0.000% * 0.8015% (0.71 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 3 structures by 0.23 A, kept. Peak 288 (8.18, 3.81, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (8.22, 0.82, 21.52 ppm): 13 chemical-shift based assignments, quality = 0.994, support = 2.6, residual support = 9.58: HN VAL 94 - QG1 VAL 94 2.93 +/- 0.61 93.093% * 95.3359% (0.99 2.60 9.59) = 99.972% kept HN LEU 67 - QG1 VAL 94 7.05 +/- 2.28 4.209% * 0.2755% (0.37 0.02 0.02) = 0.013% HN SER 49 - QG1 VAL 94 8.60 +/- 2.13 1.449% * 0.4749% (0.64 0.02 0.02) = 0.008% HN ALA 11 - QG1 VAL 94 12.80 +/- 3.01 0.521% * 0.6944% (0.94 0.02 0.02) = 0.004% HN VAL 105 - QG1 VAL 94 10.49 +/- 2.25 0.156% * 0.7324% (0.99 0.02 0.02) = 0.001% HN GLU- 12 - QG1 VAL 94 11.40 +/- 2.74 0.328% * 0.2041% (0.28 0.02 0.02) = 0.001% HN GLU- 45 - QG1 VAL 94 12.06 +/- 2.59 0.091% * 0.6583% (0.89 0.02 0.02) = 0.001% HN GLY 58 - QG1 VAL 94 10.91 +/- 2.28 0.084% * 0.3573% (0.48 0.02 0.02) = 0.000% HN ALA 33 - QG1 VAL 94 14.51 +/- 3.14 0.042% * 0.2041% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 94 12.60 +/- 2.23 0.027% * 0.2755% (0.37 0.02 0.02) = 0.000% HN LYS+ 117 - QG1 VAL 94 29.76 +/- 5.90 0.000% * 0.3573% (0.48 0.02 0.02) = 0.000% HN MET 118 - QG1 VAL 94 31.94 +/- 6.15 0.000% * 0.3018% (0.41 0.02 0.02) = 0.000% HN ASN 119 - QG1 VAL 94 33.75 +/- 6.88 0.000% * 0.1286% (0.17 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 290 (8.08, 0.81, 21.29 ppm): 16 chemical-shift based assignments, quality = 0.186, support = 1.99, residual support = 7.61: HE22 GLN 16 - QG1 VAL 94 5.20 +/- 1.96 41.087% * 82.4028% (0.20 2.06 8.03) = 94.050% kept HN ASN 15 - QG2 VAL 13 4.83 +/- 1.23 46.579% * 3.5495% (0.02 0.95 0.73) = 4.593% kept HE22 GLN 16 - QG2 VAL 13 6.40 +/- 0.91 9.817% * 4.8827% (0.04 0.60 1.90) = 1.332% kept HN ASN 15 - QG1 VAL 94 9.07 +/- 2.89 2.082% * 0.3691% (0.09 0.02 0.02) = 0.021% HN LYS+ 110 - QG1 VAL 94 18.89 +/- 2.57 0.034% * 1.7998% (0.44 0.02 0.02) = 0.002% HN LYS+ 110 - QG2 VAL 13 18.01 +/- 4.89 0.136% * 0.3660% (0.09 0.02 0.02) = 0.001% HN HIS+ 5 - QG2 VAL 13 15.55 +/- 2.74 0.067% * 0.2754% (0.07 0.02 0.02) = 0.001% HN HIS+ 5 - QG1 VAL 94 20.47 +/- 3.33 0.010% * 1.3542% (0.33 0.02 0.02) = 0.000% HN HIS+ 3 - QG2 VAL 13 15.70 +/- 3.46 0.085% * 0.1055% (0.03 0.02 0.02) = 0.000% HN GLY 2 - QG2 VAL 13 17.43 +/- 4.20 0.072% * 0.1055% (0.03 0.02 0.02) = 0.000% HN HIS+ 3 - QG1 VAL 94 20.43 +/- 3.94 0.009% * 0.5185% (0.13 0.02 0.02) = 0.000% HN GLY 2 - QG1 VAL 94 21.96 +/- 4.73 0.008% * 0.5185% (0.13 0.02 0.02) = 0.000% HN CYS 121 - QG1 VAL 94 37.71 +/- 8.02 0.001% * 1.7641% (0.43 0.02 0.02) = 0.000% HN VAL 122 - QG2 VAL 13 38.37 +/-10.62 0.008% * 0.2754% (0.07 0.02 0.02) = 0.000% HN CYS 121 - QG2 VAL 13 36.23 +/-10.32 0.005% * 0.3588% (0.09 0.02 0.02) = 0.000% HN VAL 122 - QG1 VAL 94 39.95 +/- 8.21 0.001% * 1.3542% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 291 (7.74, 3.81, 62.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 292 (7.33, 1.42, 21.50 ppm): 7 chemical-shift based assignments, quality = 0.565, support = 0.785, residual support = 1.44: QD PHE 34 - QG2 THR 38 4.95 +/- 0.51 70.629% * 18.4090% (0.49 0.69 1.44) = 59.407% kept QE PHE 34 - QG2 THR 38 6.07 +/- 0.63 23.525% * 27.6061% (0.67 0.75 1.44) = 29.672% kept HZ PHE 34 - QG2 THR 38 7.91 +/- 0.75 4.616% * 51.6517% (0.67 1.40 1.44) = 10.893% kept HN VAL 47 - QG2 THR 38 10.64 +/- 1.59 1.134% * 0.4762% (0.44 0.02 0.02) = 0.025% HE21 GLN 16 - QG2 THR 38 17.21 +/- 2.30 0.051% * 0.7041% (0.65 0.02 0.02) = 0.002% HZ2 TRP 51 - QG2 THR 38 18.41 +/- 2.90 0.041% * 0.7362% (0.67 0.02 0.02) = 0.001% HN ARG+ 84 - QG2 THR 38 25.33 +/- 2.45 0.005% * 0.4168% (0.38 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 293 (4.99, 4.18, 62.74 ppm): 6 chemical-shift based assignments, quality = 0.0958, support = 0.0198, residual support = 0.0198: HA ILE 68 - HA VAL 73 6.78 +/- 1.45 98.509% * 22.4166% (0.10 0.02 0.02) = 98.839% kept HA ILE 68 - HB2 SER 88 19.00 +/- 3.19 0.631% * 22.4365% (0.10 0.02 0.02) = 0.634% HA ILE 68 - HA LYS+ 110 23.99 +/- 3.83 0.207% * 24.2868% (0.10 0.02 0.02) = 0.225% HA PHE 34 - HA VAL 73 19.57 +/- 2.31 0.314% * 10.0055% (0.04 0.02 0.02) = 0.140% HA PHE 34 - HA LYS+ 110 29.52 +/- 9.39 0.282% * 10.8403% (0.05 0.02 0.02) = 0.137% HA PHE 34 - HB2 SER 88 29.31 +/- 5.47 0.057% * 10.0144% (0.04 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 15 structures by 1.44 A, eliminated. Peak unassigned. Peak 294 (4.79, 0.83, 21.45 ppm): 6 chemical-shift based assignments, quality = 0.232, support = 2.86, residual support = 37.1: HD3 PRO 52 - QG1 VAL 94 3.72 +/- 1.72 88.087% * 42.6666% (0.13 3.22 43.15) = 85.960% kept HA ASN 15 - QG1 VAL 94 8.81 +/- 2.82 11.839% * 51.8445% (0.84 0.63 0.02) = 14.039% kept HA LYS+ 113 - QG1 VAL 94 23.81 +/- 4.80 0.024% * 1.8461% (0.93 0.02 0.02) = 0.001% HA GLU- 107 - QG1 VAL 94 15.24 +/- 2.14 0.044% * 0.4603% (0.23 0.02 0.02) = 0.000% HA PRO 116 - QG1 VAL 94 28.57 +/- 5.77 0.003% * 1.7042% (0.86 0.02 0.02) = 0.000% HA ASP- 115 - QG1 VAL 94 27.76 +/- 4.77 0.003% * 1.4783% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 295 (4.28, 0.82, 21.51 ppm): 16 chemical-shift based assignments, quality = 0.535, support = 2.68, residual support = 33.3: HD3 PRO 52 - QG1 VAL 94 3.72 +/- 1.72 50.141% * 35.9197% (0.40 3.22 43.15) = 55.487% kept HA VAL 73 - QG1 VAL 94 4.59 +/- 1.82 31.401% * 41.0557% (0.68 2.15 18.45) = 39.718% kept HA PRO 52 - QG1 VAL 94 5.70 +/- 1.81 8.193% * 18.6540% (0.89 0.75 43.15) = 4.709% kept HA GLU- 18 - QG1 VAL 94 7.39 +/- 1.92 5.646% * 0.1892% (0.34 0.02 0.02) = 0.033% HA ALA 91 - QG1 VAL 94 7.99 +/- 0.96 1.497% * 0.5120% (0.92 0.02 0.02) = 0.024% HD3 PRO 59 - QG1 VAL 94 11.34 +/- 2.65 0.420% * 0.4974% (0.89 0.02 0.02) = 0.006% HA GLU- 75 - QG1 VAL 94 7.58 +/- 1.67 0.588% * 0.2700% (0.48 0.02 0.02) = 0.005% HA LEU 90 - QG1 VAL 94 10.25 +/- 1.21 0.330% * 0.4441% (0.80 0.02 0.02) = 0.005% HA ARG+ 84 - QG1 VAL 94 11.32 +/- 2.12 0.277% * 0.4441% (0.80 0.02 0.02) = 0.004% HA VAL 65 - QG1 VAL 94 10.74 +/- 2.63 0.246% * 0.4633% (0.83 0.02 0.02) = 0.004% HA GLU- 56 - QG1 VAL 94 10.37 +/- 3.19 0.505% * 0.1542% (0.28 0.02 0.02) = 0.002% HA SER 85 - QG1 VAL 94 12.44 +/- 1.94 0.144% * 0.4974% (0.89 0.02 0.02) = 0.002% HA THR 106 - QG1 VAL 94 12.89 +/- 2.17 0.072% * 0.5247% (0.94 0.02 0.02) = 0.001% HA PRO 104 - QG1 VAL 94 10.04 +/- 2.20 0.167% * 0.1892% (0.34 0.02 0.02) = 0.001% HA ILE 29 - QG1 VAL 94 14.49 +/- 3.32 0.368% * 0.0751% (0.13 0.02 0.02) = 0.001% HA2 GLY 114 - QG1 VAL 94 25.78 +/- 4.94 0.003% * 0.1098% (0.20 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.02 A, kept. Peak 296 (4.26, 0.69, 21.58 ppm): 19 chemical-shift based assignments, quality = 0.36, support = 3.22, residual support = 29.0: HA VAL 73 - QG2 VAL 94 4.15 +/- 1.95 38.387% * 49.0412% (0.41 3.49 18.45) = 56.553% kept HD3 PRO 52 - QG2 VAL 94 3.53 +/- 1.21 44.358% * 30.4300% (0.29 3.03 43.15) = 40.549% kept HA PRO 52 - QG2 VAL 94 5.94 +/- 1.49 5.762% * 13.8823% (0.54 0.75 43.15) = 2.403% kept HA GLU- 18 - QG2 VAL 94 7.14 +/- 2.45 6.897% * 2.1167% (0.68 0.09 0.02) = 0.439% HA GLU- 75 - QG2 VAL 94 6.75 +/- 1.52 2.926% * 0.4844% (0.70 0.02 0.02) = 0.043% HA GLU- 56 - QG2 VAL 94 10.82 +/- 2.65 0.276% * 0.4472% (0.65 0.02 0.02) = 0.004% HA ALA 91 - QG2 VAL 94 8.71 +/- 0.58 0.298% * 0.3517% (0.51 0.02 0.02) = 0.003% HA ARG+ 84 - QG2 VAL 94 10.76 +/- 2.25 0.199% * 0.4202% (0.61 0.02 0.02) = 0.003% HD3 PRO 59 - QG2 VAL 94 12.09 +/- 2.57 0.148% * 0.3702% (0.54 0.02 0.02) = 0.002% HA VAL 65 - QG2 VAL 94 11.69 +/- 2.17 0.075% * 0.4046% (0.58 0.02 0.02) = 0.001% HA GLU- 54 - QG2 VAL 94 9.22 +/- 1.69 0.318% * 0.0656% (0.09 0.02 0.02) = 0.001% HA THR 106 - QG2 VAL 94 12.28 +/- 2.21 0.126% * 0.1495% (0.22 0.02 0.02) = 0.001% HA SER 85 - QG2 VAL 94 12.30 +/- 2.11 0.047% * 0.3702% (0.54 0.02 0.02) = 0.001% HA HIS+ 4 - QG2 VAL 94 18.37 +/- 3.37 0.029% * 0.3517% (0.51 0.02 0.02) = 0.000% HA PRO 59 - QG2 VAL 94 14.05 +/- 2.54 0.037% * 0.2549% (0.37 0.02 0.02) = 0.000% HA LEU 90 - QG2 VAL 94 10.81 +/- 1.24 0.088% * 0.0848% (0.12 0.02 0.02) = 0.000% HA LYS+ 108 - QG2 VAL 94 16.15 +/- 3.02 0.010% * 0.2742% (0.40 0.02 0.02) = 0.000% HA HIS+ 8 - QG2 VAL 94 15.94 +/- 2.97 0.019% * 0.0959% (0.14 0.02 0.02) = 0.000% HA2 GLY 114 - QG2 VAL 94 25.10 +/- 4.62 0.001% * 0.4046% (0.58 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 297 (4.03, 1.42, 21.49 ppm): 6 chemical-shift based assignments, quality = 0.602, support = 1.31, residual support = 10.7: O T HB THR 38 - QG2 THR 38 2.17 +/- 0.01 97.375% * 97.1466% (0.60 10.00 1.31 10.72) = 99.999% kept HB THR 39 - QG2 THR 38 5.05 +/- 1.03 2.608% * 0.0232% (0.09 1.00 0.02 8.23) = 0.001% T HA LYS+ 44 - QG2 THR 38 9.84 +/- 1.20 0.016% * 1.6210% (0.66 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QG2 THR 38 16.90 +/- 1.83 0.001% * 0.9965% (0.40 10.00 0.02 0.02) = 0.000% HB3 SER 77 - QG2 THR 38 22.36 +/- 3.40 0.000% * 0.1157% (0.47 1.00 0.02 0.02) = 0.000% HB3 SER 85 - QG2 THR 38 25.30 +/- 2.18 0.000% * 0.0971% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 298 (4.00, 1.08, 21.52 ppm): 32 chemical-shift based assignments, quality = 0.168, support = 1.43, residual support = 10.5: O HB THR 95 - QG2 THR 95 2.16 +/- 0.01 90.926% * 5.7948% (0.18 1.00 1.33 10.96) = 84.909% kept T HD3 PRO 52 - QG2 THR 96 5.87 +/- 2.15 4.387% * 15.3876% (0.05 10.00 1.43 3.10) = 10.878% kept T HD3 PRO 52 - QG2 THR 95 6.68 +/- 1.62 0.337% * 76.4158% (0.16 10.00 3.48 20.01) = 4.144% kept HB3 SER 77 - QG2 THR 95 11.24 +/- 3.12 3.239% * 0.1178% (0.25 1.00 0.02 0.02) = 0.061% HB THR 95 - QG2 THR 96 5.54 +/- 0.96 0.641% * 0.0246% (0.05 1.00 0.02 6.68) = 0.003% HB3 SER 77 - QG2 THR 79 6.90 +/- 1.10 0.149% * 0.0502% (0.11 1.00 0.02 0.02) = 0.001% HA1 GLY 92 - QG2 THR 95 8.42 +/- 1.69 0.076% * 0.0871% (0.18 1.00 0.02 0.02) = 0.001% HB3 SER 77 - QG2 THR 96 10.90 +/- 3.11 0.118% * 0.0332% (0.07 1.00 0.02 0.02) = 0.001% HA LYS+ 44 - QG2 THR 61 9.11 +/- 1.96 0.046% * 0.0797% (0.17 1.00 0.02 0.02) = 0.001% T HD3 PRO 52 - QG2 THR 61 11.69 +/- 1.87 0.007% * 0.4832% (0.10 10.00 0.02 0.02) = 0.001% HA LYS+ 44 - QG2 THR 95 13.07 +/- 3.92 0.010% * 0.1260% (0.27 1.00 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 61 13.00 +/- 4.59 0.021% * 0.0551% (0.12 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QG2 THR 79 13.39 +/- 1.55 0.002% * 0.3257% (0.07 10.00 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 79 13.04 +/- 3.53 0.011% * 0.0371% (0.08 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 61 14.37 +/- 2.62 0.003% * 0.0800% (0.17 1.00 0.02 0.02) = 0.000% HB THR 95 - QG2 THR 79 14.14 +/- 3.67 0.006% * 0.0371% (0.08 1.00 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 96 10.74 +/- 1.27 0.007% * 0.0246% (0.05 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - QG2 THR 96 13.70 +/- 3.34 0.005% * 0.0356% (0.08 1.00 0.02 0.02) = 0.000% HB THR 95 - QG2 THR 61 14.49 +/- 3.18 0.003% * 0.0551% (0.12 1.00 0.02 0.02) = 0.000% HB3 SER 77 - QG2 THR 61 16.87 +/- 3.13 0.001% * 0.0745% (0.16 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 95 18.09 +/- 4.01 0.001% * 0.1265% (0.27 1.00 0.02 0.02) = 0.000% HB3 HIS+ 5 - QG2 THR 79 23.32 +/- 7.66 0.002% * 0.0536% (0.11 1.00 0.02 0.02) = 0.000% HB3 HIS+ 5 - QG2 THR 96 20.19 +/- 5.06 0.001% * 0.0355% (0.07 1.00 0.02 0.02) = 0.000% HB3 HIS+ 5 - QG2 THR 95 21.08 +/- 4.68 0.000% * 0.1256% (0.27 1.00 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 95 18.69 +/- 4.82 0.001% * 0.0476% (0.10 1.00 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 61 16.49 +/- 2.57 0.001% * 0.0301% (0.06 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 96 18.62 +/- 3.28 0.000% * 0.0357% (0.08 1.00 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 96 19.07 +/- 4.76 0.001% * 0.0134% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - QG2 THR 79 21.55 +/- 3.56 0.000% * 0.0537% (0.11 1.00 0.02 0.02) = 0.000% HB3 HIS+ 5 - QG2 THR 61 26.65 +/- 5.33 0.000% * 0.0795% (0.17 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 79 27.22 +/- 3.64 0.000% * 0.0539% (0.11 1.00 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 79 27.99 +/- 3.92 0.000% * 0.0203% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 299 (3.83, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 300 (2.25, 1.08, 21.47 ppm): 24 chemical-shift based assignments, quality = 0.0692, support = 2.64, residual support = 13.1: T HD3 PRO 52 - QG2 THR 95 6.68 +/- 1.62 10.782% * 79.2344% (0.10 10.00 3.48 20.01) = 59.799% kept T HD3 PRO 52 - QG2 THR 96 5.87 +/- 2.15 30.602% * 17.0693% (0.03 10.00 1.43 3.10) = 36.564% kept HA1 GLY 58 - QG2 THR 61 5.76 +/- 1.82 24.754% * 2.0192% (0.05 1.00 1.00 0.38) = 3.499% kept HB3 PRO 52 - QG2 THR 95 8.22 +/- 2.25 6.985% * 0.0466% (0.06 1.00 0.02 20.01) = 0.023% HA1 GLY 58 - QG2 THR 95 13.36 +/- 3.86 4.864% * 0.0627% (0.08 1.00 0.02 0.02) = 0.021% HB VAL 80 - QG2 THR 95 12.03 +/- 4.07 1.979% * 0.1505% (0.18 1.00 0.02 0.02) = 0.021% HG3 GLU- 75 - QG2 THR 95 10.00 +/- 2.59 3.628% * 0.0794% (0.10 1.00 0.02 0.02) = 0.020% HG2 GLU- 56 - QG2 THR 61 8.96 +/- 2.61 3.213% * 0.0813% (0.10 1.00 0.02 0.02) = 0.018% HG3 GLU- 75 - QG2 THR 96 9.27 +/- 3.23 4.565% * 0.0240% (0.03 1.00 0.02 0.02) = 0.008% T HD3 PRO 52 - QG2 THR 61 11.69 +/- 1.87 0.202% * 0.5113% (0.06 10.00 0.02 0.02) = 0.007% HB VAL 80 - QG2 THR 96 12.64 +/- 3.84 1.826% * 0.0454% (0.05 1.00 0.02 0.02) = 0.006% HG3 GLU- 10 - QG2 THR 96 13.10 +/- 3.92 2.089% * 0.0365% (0.04 1.00 0.02 0.02) = 0.005% HB3 PRO 52 - QG2 THR 96 7.84 +/- 2.19 2.739% * 0.0141% (0.02 1.00 0.02 3.10) = 0.003% HB3 PRO 52 - QG2 THR 61 10.58 +/- 2.33 0.843% * 0.0300% (0.04 1.00 0.02 0.02) = 0.002% HG2 GLU- 56 - QG2 THR 95 13.14 +/- 3.52 0.139% * 0.1260% (0.15 1.00 0.02 0.02) = 0.001% HG3 GLU- 10 - QG2 THR 95 14.17 +/- 3.25 0.133% * 0.1208% (0.15 1.00 0.02 0.02) = 0.001% HG2 GLU- 56 - QG2 THR 96 12.26 +/- 3.64 0.341% * 0.0380% (0.05 1.00 0.02 0.02) = 0.001% HG3 GLU- 75 - QG2 THR 61 17.05 +/- 3.96 0.179% * 0.0512% (0.06 1.00 0.02 0.02) = 0.001% HB VAL 80 - QG2 THR 61 20.19 +/- 3.91 0.044% * 0.0971% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 THR 96 13.46 +/- 2.13 0.078% * 0.0189% (0.02 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - QG2 THR 61 21.33 +/- 4.26 0.013% * 0.0779% (0.09 1.00 0.02 0.02) = 0.000% HG3 MET 118 - QG2 THR 61 36.40 +/- 9.62 0.002% * 0.0217% (0.03 1.00 0.02 0.02) = 0.000% HG3 MET 118 - QG2 THR 95 33.46 +/- 7.07 0.001% * 0.0336% (0.04 1.00 0.02 0.02) = 0.000% HG3 MET 118 - QG2 THR 96 32.53 +/- 6.20 0.001% * 0.0101% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.02 A, kept. Peak 301 (2.19, 4.38, 63.05 ppm): 16 chemical-shift based assignments, quality = 0.443, support = 3.04, residual support = 15.3: T HD3 PRO 52 - HA VAL 73 5.99 +/- 0.89 28.542% * 38.4540% (0.37 10.00 4.06 23.93) = 62.304% kept T HB3 PRO 104 - HA VAL 73 7.44 +/- 3.03 10.432% * 49.4119% (0.67 10.00 1.43 1.29) = 29.262% kept T HB3 GLU- 75 - HA VAL 73 6.67 +/- 1.07 10.383% * 8.9206% (0.20 10.00 0.87 0.48) = 5.258% kept HG2 PRO 104 - HA VAL 73 6.19 +/- 2.75 34.120% * 1.5488% (0.17 1.00 1.74 1.29) = 3.000% kept T HB2 ASP- 82 - HA VAL 73 10.91 +/- 2.71 4.512% * 0.5488% (0.53 10.00 0.02 0.02) = 0.141% HG2 GLN 16 - HA VAL 73 8.64 +/- 2.10 4.051% * 0.0667% (0.64 1.00 0.02 3.84) = 0.015% HG3 GLN 16 - HA VAL 73 8.92 +/- 2.12 5.345% * 0.0328% (0.32 1.00 0.02 3.84) = 0.010% T HG3 GLU- 54 - HA VAL 73 12.79 +/- 1.64 0.241% * 0.4846% (0.47 10.00 0.02 0.02) = 0.007% HB2 GLU- 50 - HA VAL 73 11.25 +/- 2.06 1.821% * 0.0123% (0.12 1.00 0.02 0.02) = 0.001% T HG3 GLU- 107 - HA VAL 73 15.35 +/- 3.77 0.169% * 0.1081% (0.10 10.00 0.02 0.02) = 0.001% HG2 GLN 102 - HA VAL 73 12.20 +/- 2.32 0.235% * 0.0517% (0.50 1.00 0.02 0.02) = 0.001% T HG3 GLU- 109 - HA VAL 73 18.45 +/- 4.18 0.033% * 0.1779% (0.17 10.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 73 14.79 +/- 1.72 0.103% * 0.0248% (0.24 1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA VAL 73 26.25 +/- 4.40 0.013% * 0.0611% (0.59 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA VAL 73 57.77 +/-10.20 0.000% * 0.0737% (0.71 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA VAL 73 57.61 +/-10.44 0.000% * 0.0222% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 2 structures by 0.20 A, kept. Peak 311 (1.42, 1.42, 21.48 ppm): 1 diagonal assignment: QG2 THR 38 - QG2 THR 38 (0.67) kept Peak 328 (0.92, 4.38, 62.87 ppm): 19 chemical-shift based assignments, quality = 0.845, support = 3.0, residual support = 12.7: O QG2 VAL 73 - HA VAL 73 2.74 +/- 0.41 54.329% * 35.7025% (0.96 2.81 15.11) = 68.306% kept QD1 LEU 17 - HA VAL 73 3.78 +/- 1.38 24.145% * 28.5350% (0.59 3.70 6.62) = 24.262% kept HG LEU 74 - HA VAL 73 4.37 +/- 0.63 5.686% * 24.3026% (0.59 3.11 16.49) = 4.866% kept HG13 ILE 68 - HA VAL 73 4.95 +/- 1.45 7.440% * 9.7247% (0.62 1.18 0.02) = 2.548% kept HG12 ILE 68 - HA VAL 73 5.08 +/- 1.46 7.684% * 0.0503% (0.19 0.02 0.02) = 0.014% QG1 VAL 105 - HA VAL 73 8.77 +/- 3.07 0.338% * 0.1440% (0.55 0.02 0.15) = 0.002% QG2 VAL 99 - HA VAL 73 10.47 +/- 1.91 0.076% * 0.2521% (0.96 0.02 0.02) = 0.001% HG2 LYS+ 78 - HA VAL 73 11.48 +/- 2.76 0.079% * 0.1645% (0.62 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 73 9.86 +/- 2.97 0.082% * 0.1140% (0.43 0.02 0.15) = 0.000% QD1 LEU 67 - HA VAL 73 10.28 +/- 1.46 0.032% * 0.1440% (0.55 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 73 12.75 +/- 2.47 0.037% * 0.0634% (0.24 0.02 0.02) = 0.000% QG1 VAL 80 - HA VAL 73 10.56 +/- 2.20 0.044% * 0.0392% (0.15 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 73 12.93 +/- 1.98 0.009% * 0.1238% (0.47 0.02 0.02) = 0.000% QD1 ILE 100 - HA VAL 73 12.07 +/- 1.70 0.012% * 0.0764% (0.29 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 73 16.22 +/- 2.40 0.003% * 0.1542% (0.59 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 73 15.70 +/- 2.21 0.002% * 0.0503% (0.19 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 73 18.98 +/- 2.96 0.001% * 0.0707% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA VAL 73 19.10 +/- 2.73 0.001% * 0.0344% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 120 - HA VAL 73 43.36 +/- 8.22 0.000% * 0.2537% (0.96 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 342 (0.82, 0.82, 21.38 ppm): 1 diagonal assignment: QG1 VAL 94 - QG1 VAL 94 (0.75) kept Peak 345 (0.70, 0.69, 21.63 ppm): 1 diagonal assignment: QG2 VAL 94 - QG2 VAL 94 (0.59) kept Peak 362 (9.09, 4.19, 62.54 ppm): 4 chemical-shift based assignments, quality = 0.0241, support = 0.02, residual support = 0.02: HN GLU- 54 - HA VAL 73 10.00 +/- 1.01 77.118% * 14.5083% (0.02 0.02 0.02) = 73.029% kept HN LYS+ 66 - HA VAL 73 13.07 +/- 1.89 20.706% * 16.4309% (0.02 0.02 0.02) = 22.207% kept HN GLU- 54 - HA LYS+ 110 22.01 +/- 3.67 1.592% * 32.3846% (0.05 0.02 0.02) = 3.365% kept HN LYS+ 66 - HA LYS+ 110 27.77 +/- 5.23 0.585% * 36.6762% (0.06 0.02 0.02) = 1.399% kept Distance limit 4.96 A violated in 20 structures by 4.57 A, eliminated. Peak unassigned. Peak 363 (8.44, 4.01, 62.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 364 (8.34, 4.06, 62.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 365 (8.27, 4.13, 62.46 ppm): 18 chemical-shift based assignments, quality = 0.188, support = 3.9, residual support = 25.6: O HN THR 106 - HA VAL 105 2.27 +/- 0.08 95.395% * 39.5103% (0.16 4.06 27.25) = 93.803% kept HN ASN 89 - HB2 SER 88 3.94 +/- 0.47 4.528% * 54.9778% (0.59 1.55 1.10) = 6.196% kept HN ALA 91 - HB2 SER 88 9.03 +/- 1.04 0.032% * 0.1487% (0.12 0.02 0.02) = 0.000% HN THR 106 - HB2 SER 88 23.22 +/- 6.32 0.010% * 0.3658% (0.30 0.02 0.02) = 0.000% HN ASP- 28 - HA VAL 105 21.00 +/- 7.14 0.008% * 0.2428% (0.20 0.02 0.02) = 0.000% HN GLN 16 - HA VAL 105 14.06 +/- 2.90 0.005% * 0.3472% (0.29 0.02 0.02) = 0.000% HN ASN 89 - HA VAL 105 21.61 +/- 5.74 0.004% * 0.3787% (0.31 0.02 0.02) = 0.000% HN GLN 16 - HB2 SER 88 21.87 +/- 4.29 0.002% * 0.6518% (0.54 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 105 18.03 +/- 4.88 0.009% * 0.0792% (0.07 0.02 0.02) = 0.000% HN HIS+ 8 - HA VAL 105 22.19 +/- 6.70 0.002% * 0.2589% (0.21 0.02 0.02) = 0.000% HN HIS+ 7 - HA VAL 105 23.34 +/- 6.72 0.001% * 0.3787% (0.31 0.02 0.02) = 0.000% HN LEU 9 - HA VAL 105 21.49 +/- 6.34 0.002% * 0.1235% (0.10 0.02 0.02) = 0.000% HN ASP- 28 - HB2 SER 88 29.84 +/- 8.50 0.000% * 0.4558% (0.38 0.02 0.02) = 0.000% HN LEU 9 - HB2 SER 88 28.62 +/- 6.79 0.000% * 0.2319% (0.19 0.02 0.02) = 0.000% HN HIS+ 7 - HB2 SER 88 30.60 +/- 7.17 0.000% * 0.7108% (0.59 0.02 0.02) = 0.000% HN HIS+ 8 - HB2 SER 88 29.48 +/- 7.12 0.000% * 0.4861% (0.40 0.02 0.02) = 0.000% HN ASP- 115 - HA VAL 105 24.41 +/- 3.73 0.000% * 0.2266% (0.19 0.02 0.02) = 0.000% HN ASP- 115 - HB2 SER 88 38.60 +/- 8.21 0.000% * 0.4254% (0.35 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 366 (8.07, 4.01, 62.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (7.80, 4.16, 62.61 ppm): 6 chemical-shift based assignments, quality = 0.524, support = 2.69, residual support = 27.9: HN VAL 87 - HB2 SER 88 4.03 +/- 0.50 99.820% * 97.4334% (0.52 2.69 27.94) = 99.999% kept HN ALA 93 - HB2 SER 88 12.25 +/- 1.29 0.149% * 0.7701% (0.56 0.02 0.02) = 0.001% HN LYS+ 55 - HB2 SER 88 21.82 +/- 4.07 0.010% * 0.5060% (0.37 0.02 0.02) = 0.000% HE22 GLN 16 - HB2 SER 88 20.62 +/- 2.92 0.010% * 0.3499% (0.25 0.02 0.02) = 0.000% HE21 GLN 16 - HB2 SER 88 20.53 +/- 2.40 0.008% * 0.2438% (0.18 0.02 0.02) = 0.000% HN THR 46 - HB2 SER 88 26.33 +/- 4.89 0.003% * 0.6968% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 368 (7.58, 0.70, 21.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 369 (4.57, 4.19, 62.62 ppm): 12 chemical-shift based assignments, quality = 0.0534, support = 2.78, residual support = 18.4: HA LYS+ 72 - HA VAL 73 4.35 +/- 0.03 73.586% * 30.2588% (0.07 1.00 2.27 16.24) = 69.419% kept T HD3 PRO 52 - HA VAL 73 5.99 +/- 0.89 15.002% * 63.4395% (0.02 10.00 4.06 23.93) = 29.671% kept HA LEU 17 - HA VAL 73 7.02 +/- 1.66 10.227% * 2.8301% (0.02 1.00 0.93 6.62) = 0.902% HA LEU 9 - HA LYS+ 110 22.66 +/-10.73 0.365% * 0.4496% (0.12 1.00 0.02 0.02) = 0.005% HA THR 79 - HA VAL 73 11.80 +/- 1.97 0.676% * 0.0680% (0.02 1.00 0.02 0.02) = 0.001% T HD3 PRO 52 - HA LYS+ 110 21.61 +/- 3.07 0.009% * 1.3694% (0.04 10.00 0.02 0.02) = 0.000% HA LYS+ 72 - HA LYS+ 110 20.82 +/- 4.04 0.019% * 0.5766% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 25 - HA LYS+ 110 30.30 +/-10.56 0.019% * 0.3568% (0.09 1.00 0.02 0.02) = 0.000% HA THR 79 - HA LYS+ 110 19.71 +/- 5.99 0.034% * 0.1467% (0.04 1.00 0.02 0.02) = 0.000% HA ASP- 25 - HA VAL 73 25.64 +/- 4.45 0.026% * 0.1653% (0.04 1.00 0.02 0.02) = 0.000% HA LEU 9 - HA VAL 73 19.22 +/- 3.33 0.021% * 0.2083% (0.05 1.00 0.02 0.02) = 0.000% HA LEU 17 - HA LYS+ 110 21.45 +/- 4.16 0.017% * 0.1310% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 370 (4.48, 4.19, 62.59 ppm): 1 diagonal assignment: HA VAL 73 - HA VAL 73 (0.03) kept Peak 371 (4.35, 4.19, 62.46 ppm): 14 chemical-shift based assignments, quality = 0.0659, support = 0.0197, residual support = 0.0197: HA VAL 73 - HA LYS+ 110 20.53 +/- 3.60 15.597% * 11.9549% (0.08 0.02 0.02) = 23.002% kept HA HIS+ 3 - HA LYS+ 110 26.82 +/-12.75 14.995% * 11.7681% (0.08 0.02 0.02) = 21.769% kept HA LYS+ 117 - HA LYS+ 110 20.36 +/- 1.33 10.727% * 8.3762% (0.06 0.02 0.02) = 11.084% kept HB3 HIS+ 4 - HA LYS+ 110 25.71 +/-11.77 14.783% * 5.4670% (0.04 0.02 0.02) = 9.970% kept HA1 GLY 26 - HA LYS+ 110 28.42 +/-10.10 6.393% * 10.9360% (0.08 0.02 0.02) = 8.625% kept HA2 GLY 26 - HA LYS+ 110 28.26 +/-10.31 9.107% * 6.9037% (0.05 0.02 0.02) = 7.756% kept HA VAL 94 - HA LYS+ 110 24.12 +/- 3.39 4.338% * 10.1853% (0.07 0.02 0.02) = 5.451% kept HD3 PRO 52 - HA LYS+ 110 21.61 +/- 3.07 7.183% * 4.3734% (0.03 0.02 0.02) = 3.876% kept HA MET 1 - HA LYS+ 110 29.45 +/-12.56 2.444% * 9.7642% (0.07 0.02 0.02) = 2.944% kept HB THR 61 - HA LYS+ 110 30.13 +/- 6.04 1.312% * 10.9360% (0.08 0.02 0.02) = 1.770% kept HA THR 38 - HA LYS+ 110 33.80 +/-10.14 3.126% * 3.3904% (0.02 0.02 0.02) = 1.307% kept HA LYS+ 60 - HA LYS+ 110 29.84 +/- 6.49 3.800% * 2.4132% (0.02 0.02 0.02) = 1.131% kept HA ASN 57 - HA LYS+ 110 25.73 +/- 5.60 4.378% * 1.6503% (0.01 0.02 0.02) = 0.891% HA ALA 37 - HA LYS+ 110 34.94 +/-10.53 1.817% * 1.8815% (0.01 0.02 0.02) = 0.422% Distance limit 4.75 A violated in 19 structures by 7.51 A, eliminated. Peak unassigned. Peak 372 (4.33, 0.92, 21.14 ppm): 20 chemical-shift based assignments, quality = 0.272, support = 0.541, residual support = 0.0362: HD3 PRO 52 - QG2 VAL 105 11.12 +/- 2.06 18.282% * 55.5793% (0.23 0.68 0.02) = 79.307% kept HA VAL 73 - QG2 VAL 105 9.86 +/- 2.97 38.564% * 4.1961% (0.58 0.02 0.15) = 12.630% kept HA ILE 29 - QG2 VAL 105 16.90 +/- 6.01 15.608% * 1.5208% (0.21 0.02 0.02) = 1.853% kept HA VAL 94 - QG2 VAL 105 13.37 +/- 2.61 5.482% * 4.1156% (0.57 0.02 0.02) = 1.761% kept HA PRO 112 - QG2 VAL 105 13.39 +/- 1.77 6.446% * 2.7042% (0.37 0.02 0.02) = 1.361% kept HA VAL 94 - QG2 VAL 87 15.43 +/- 2.03 2.646% * 3.9660% (0.55 0.02 0.02) = 0.819% HA PRO 112 - QG2 VAL 87 28.13 +/- 6.98 3.031% * 2.6058% (0.36 0.02 0.02) = 0.616% HA VAL 73 - QG2 VAL 87 16.22 +/- 2.40 1.722% * 4.0435% (0.56 0.02 0.02) = 0.544% HA1 GLY 26 - QG2 VAL 105 19.63 +/- 6.60 3.072% * 1.5208% (0.21 0.02 0.02) = 0.365% HB THR 61 - QG2 VAL 105 18.94 +/- 3.72 0.772% * 3.8674% (0.53 0.02 0.02) = 0.233% HA HIS+ 3 - QG2 VAL 105 21.78 +/- 6.45 0.798% * 1.9989% (0.28 0.02 0.02) = 0.125% HD3 PRO 52 - QG2 VAL 87 18.28 +/- 1.93 0.683% * 1.5816% (0.22 0.02 0.02) = 0.084% HA MET 1 - QG2 VAL 87 29.41 +/- 8.80 0.961% * 1.0713% (0.15 0.02 0.02) = 0.080% HA MET 1 - QG2 VAL 105 23.57 +/- 7.45 0.759% * 1.1117% (0.15 0.02 0.02) = 0.066% HB THR 61 - QG2 VAL 87 24.07 +/- 4.58 0.164% * 3.7267% (0.51 0.02 0.02) = 0.048% HA HIS+ 3 - QG2 VAL 87 28.00 +/- 6.80 0.231% * 1.9262% (0.27 0.02 0.02) = 0.035% HA1 GLY 26 - QG2 VAL 87 27.65 +/- 8.43 0.296% * 1.4655% (0.20 0.02 0.02) = 0.034% HA ILE 29 - QG2 VAL 87 25.43 +/- 6.74 0.218% * 1.4655% (0.20 0.02 0.02) = 0.025% HA LYS+ 117 - QG2 VAL 105 23.52 +/- 3.24 0.227% * 0.7808% (0.11 0.02 0.02) = 0.014% HA LYS+ 117 - QG2 VAL 87 35.86 +/- 9.17 0.036% * 0.7524% (0.10 0.02 0.02) = 0.002% Distance limit 5.32 A violated in 17 structures by 2.22 A, eliminated. Peak unassigned. Peak 373 (4.15, 4.38, 21.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 374 (4.17, 4.16, 62.60 ppm): 1 diagonal assignment: HB2 SER 88 - HB2 SER 88 (0.12) kept Peak 376 (4.01, 4.18, 62.57 ppm): 16 chemical-shift based assignments, quality = 0.0277, support = 2.8, residual support = 15.1: T HD3 PRO 52 - HA VAL 73 5.99 +/- 0.89 28.712% * 62.6483% (0.02 10.00 4.06 23.93) = 62.402% kept T HB3 SER 77 - HA VAL 73 7.23 +/- 2.89 34.444% * 30.3709% (0.03 10.00 0.69 0.30) = 36.291% kept HB THR 95 - HA VAL 73 8.23 +/- 3.45 22.792% * 1.6299% (0.01 1.00 1.39 1.76) = 1.289% kept HA1 GLY 92 - HA VAL 73 8.67 +/- 3.07 13.283% * 0.0235% (0.01 1.00 0.02 0.02) = 0.011% T HA LYS+ 44 - HA VAL 73 16.78 +/- 2.22 0.083% * 1.0331% (0.04 10.00 0.02 0.02) = 0.003% T HD3 PRO 52 - HB2 SER 88 19.61 +/- 2.29 0.021% * 2.3425% (0.09 10.00 0.02 0.02) = 0.002% HA1 GLY 92 - HB2 SER 88 12.46 +/- 1.98 0.505% * 0.0879% (0.03 1.00 0.02 0.02) = 0.002% HB3 SER 77 - HB2 SER 88 17.47 +/- 2.94 0.050% * 0.3281% (0.13 1.00 0.02 0.02) = 0.001% HB THR 95 - HB2 SER 88 17.17 +/- 3.26 0.070% * 0.0879% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB2 SER 88 26.57 +/- 5.55 0.008% * 0.3863% (0.15 1.00 0.02 0.02) = 0.000% HB3 HIS+ 5 - HB2 SER 88 33.20 +/- 7.93 0.005% * 0.2395% (0.09 1.00 0.02 0.02) = 0.000% HB THR 38 - HB2 SER 88 33.08 +/- 4.94 0.002% * 0.3426% (0.13 1.00 0.02 0.02) = 0.000% HB THR 39 - HA VAL 73 23.37 +/- 2.74 0.010% * 0.0683% (0.03 1.00 0.02 0.02) = 0.000% HB THR 38 - HA VAL 73 24.11 +/- 3.12 0.007% * 0.0916% (0.04 1.00 0.02 0.02) = 0.000% HB3 HIS+ 5 - HA VAL 73 25.09 +/- 4.81 0.009% * 0.0641% (0.02 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 88 32.35 +/- 4.88 0.002% * 0.2555% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 3 structures by 0.12 A, kept. Peak 377 (4.01, 4.00, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 379 (4.01, 0.82, 21.27 ppm): 16 chemical-shift based assignments, quality = 0.279, support = 3.22, residual support = 43.1: T HD3 PRO 52 - QG1 VAL 94 3.72 +/- 1.72 65.977% * 98.6259% (0.28 10.00 3.22 43.15) = 99.976% kept HA1 GLY 92 - QG1 VAL 94 5.85 +/- 1.10 15.847% * 0.0370% (0.10 1.00 0.02 0.02) = 0.009% HB THR 95 - QG1 VAL 94 5.50 +/- 0.67 10.697% * 0.0370% (0.10 1.00 0.02 11.12) = 0.006% T HD3 PRO 52 - QG2 VAL 13 8.90 +/- 1.41 0.602% * 0.3721% (0.11 10.00 0.02 0.02) = 0.003% HB3 SER 77 - QG1 VAL 94 9.15 +/- 1.99 1.607% * 0.1382% (0.39 1.00 0.02 0.02) = 0.003% HB THR 95 - QG2 VAL 13 9.59 +/- 2.82 4.092% * 0.0140% (0.04 1.00 0.02 0.02) = 0.001% HA LYS+ 44 - QG1 VAL 94 11.99 +/- 2.86 0.133% * 0.1626% (0.46 1.00 0.02 0.02) = 0.000% HB3 SER 77 - QG2 VAL 13 12.24 +/- 3.03 0.350% * 0.0521% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 VAL 13 12.67 +/- 3.81 0.537% * 0.0140% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - QG2 VAL 13 15.07 +/- 3.72 0.109% * 0.0614% (0.17 1.00 0.02 0.02) = 0.000% HB THR 38 - QG1 VAL 94 18.26 +/- 2.60 0.007% * 0.1442% (0.41 1.00 0.02 0.02) = 0.000% HB3 HIS+ 5 - QG1 VAL 94 20.99 +/- 3.58 0.009% * 0.1008% (0.28 1.00 0.02 0.02) = 0.000% HB THR 39 - QG1 VAL 94 17.53 +/- 1.99 0.007% * 0.1076% (0.30 1.00 0.02 0.02) = 0.000% HB THR 38 - QG2 VAL 13 19.91 +/- 4.64 0.009% * 0.0544% (0.15 1.00 0.02 0.02) = 0.000% HB3 HIS+ 5 - QG2 VAL 13 16.55 +/- 2.58 0.011% * 0.0381% (0.11 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 VAL 13 19.61 +/- 3.60 0.008% * 0.0406% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 3 structures by 0.23 A, kept. Peak 380 (3.89, 4.16, 62.57 ppm): 11 chemical-shift based assignments, quality = 0.359, support = 2.5, residual support = 8.15: HD2 PRO 86 - HB2 SER 88 4.16 +/- 0.62 81.589% * 67.9589% (0.37 1.00 2.54 8.74) = 92.558% kept HB2 SER 85 - HB2 SER 88 5.59 +/- 1.15 18.256% * 24.4134% (0.17 1.00 2.05 0.88) = 7.440% kept T HD3 PRO 52 - HB2 SER 88 19.61 +/- 2.29 0.013% * 4.7614% (0.33 10.00 0.02 0.02) = 0.001% HB2 SER 77 - HB2 SER 88 17.52 +/- 3.13 0.050% * 0.4527% (0.32 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HB2 SER 88 17.47 +/- 2.94 0.042% * 0.2469% (0.17 1.00 0.02 0.02) = 0.000% HA THR 96 - HB2 SER 88 20.50 +/- 3.29 0.013% * 0.3962% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HB2 SER 88 26.57 +/- 5.55 0.005% * 0.5446% (0.38 1.00 0.02 0.02) = 0.000% HB THR 96 - HB2 SER 88 20.64 +/- 3.61 0.024% * 0.0947% (0.07 1.00 0.02 0.02) = 0.000% HA ILE 48 - HB2 SER 88 23.24 +/- 5.12 0.009% * 0.2260% (0.16 1.00 0.02 0.02) = 0.000% HD2 PRO 116 - HB2 SER 88 38.92 +/- 8.29 0.001% * 0.4807% (0.34 1.00 0.02 0.02) = 0.000% HA VAL 125 - HB2 SER 88 58.55 +/-15.45 0.000% * 0.4245% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 381 (3.85, 3.94, 62.41 ppm): 12 chemical-shift based assignments, quality = 0.165, support = 0.0198, residual support = 0.0198: HA VAL 125 - HA VAL 122 10.03 +/- 0.31 97.419% * 1.9824% (0.14 1.00 0.02 0.02) = 85.481% kept T HA LYS+ 44 - HA VAL 122 51.24 +/-14.88 0.528% * 52.5353% (0.37 10.00 0.02 0.02) = 12.280% kept HD2 PRO 116 - HA VAL 122 21.09 +/- 2.20 1.514% * 1.5594% (0.11 1.00 0.02 0.02) = 1.045% kept HA VAL 87 - HA VAL 122 51.90 +/-14.46 0.094% * 7.1298% (0.50 1.00 0.02 0.02) = 0.296% HD3 PRO 86 - HA VAL 122 49.22 +/-12.85 0.069% * 8.7278% (0.61 1.00 0.02 0.02) = 0.268% HA ILE 48 - HA VAL 122 48.99 +/-13.20 0.095% * 4.3113% (0.30 1.00 0.02 0.02) = 0.181% HB3 SER 88 - HA VAL 122 52.15 +/-13.58 0.041% * 7.7236% (0.54 1.00 0.02 0.02) = 0.139% HD3 PRO 52 - HA VAL 122 46.48 +/-10.51 0.030% * 6.3230% (0.44 1.00 0.02 0.02) = 0.085% HA VAL 13 - HA VAL 122 45.78 +/-12.35 0.068% * 2.7482% (0.19 1.00 0.02 0.02) = 0.083% HB2 SER 85 - HA VAL 122 49.93 +/-12.46 0.046% * 3.9920% (0.28 1.00 0.02 0.02) = 0.082% HD2 PRO 86 - HA VAL 122 50.14 +/-13.08 0.061% * 1.2050% (0.08 1.00 0.02 0.02) = 0.032% HA2 GLY 92 - HA VAL 122 49.78 +/-11.68 0.035% * 1.7621% (0.12 1.00 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 20 structures by 4.49 A, eliminated. Peak unassigned. Peak 382 (3.85, 4.02, 62.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 383 (3.77, 4.19, 62.60 ppm): 12 chemical-shift based assignments, quality = 0.0421, support = 3.49, residual support = 18.6: T HD3 PRO 52 - HA VAL 73 5.99 +/- 0.89 54.748% * 68.6526% (0.05 10.00 4.06 23.93) = 76.468% kept T HD3 PRO 104 - HA VAL 73 6.74 +/- 2.30 42.151% * 27.4211% (0.02 10.00 1.64 1.29) = 23.515% kept T HB3 SER 27 - HA VAL 73 20.89 +/- 4.52 0.413% * 0.7991% (0.06 10.00 0.02 0.02) = 0.007% HB3 SER 27 - HA LYS+ 110 26.23 +/-10.08 1.369% * 0.2053% (0.14 1.00 0.02 0.02) = 0.006% T HD3 PRO 52 - HA LYS+ 110 21.61 +/- 3.07 0.033% * 1.7635% (0.12 10.00 0.02 0.02) = 0.001% HA ILE 48 - HA VAL 73 12.48 +/- 2.23 0.752% * 0.0755% (0.05 1.00 0.02 0.02) = 0.001% T HA LYS+ 44 - HA LYS+ 110 29.62 +/- 7.16 0.061% * 0.5428% (0.04 10.00 0.02 0.02) = 0.001% T HA LYS+ 44 - HA VAL 73 16.78 +/- 2.22 0.131% * 0.2113% (0.01 10.00 0.02 0.02) = 0.001% HD3 PRO 104 - HA LYS+ 110 17.51 +/- 1.98 0.078% * 0.0859% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 43 - HA LYS+ 110 30.52 +/- 7.90 0.171% * 0.0353% (0.02 1.00 0.02 0.02) = 0.000% HA ILE 48 - HA LYS+ 110 25.89 +/- 5.13 0.021% * 0.1938% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 43 - HA VAL 73 18.45 +/- 2.13 0.072% * 0.0137% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 384 (3.68, 4.19, 62.62 ppm): 12 chemical-shift based assignments, quality = 0.0584, support = 3.36, residual support = 23.9: T HD3 PRO 52 - HA VAL 73 5.99 +/- 0.89 54.520% * 70.0837% (0.06 10.00 4.06 23.93) = 78.950% kept T HD2 PRO 52 - HA VAL 73 6.50 +/- 1.10 36.997% * 27.5130% (0.06 10.00 0.75 23.93) = 21.032% kept HA LYS+ 81 - HA VAL 73 13.03 +/- 2.61 4.076% * 0.0829% (0.07 1.00 0.02 0.02) = 0.007% HA SER 27 - HA LYS+ 110 26.86 +/-10.42 1.378% * 0.1586% (0.13 1.00 0.02 0.02) = 0.005% T HD3 PRO 52 - HA LYS+ 110 21.61 +/- 3.07 0.069% * 1.3172% (0.11 10.00 0.02 0.02) = 0.002% HA ILE 48 - HA VAL 73 12.48 +/- 2.23 0.937% * 0.0844% (0.07 1.00 0.02 0.02) = 0.002% HB2 HIS+ 4 - HA LYS+ 110 25.84 +/-11.75 1.494% * 0.0354% (0.03 1.00 0.02 0.02) = 0.001% HA LYS+ 81 - HA LYS+ 110 21.95 +/- 5.50 0.168% * 0.1558% (0.13 1.00 0.02 0.02) = 0.001% HA SER 27 - HA VAL 73 21.83 +/- 4.25 0.260% * 0.0844% (0.07 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA LYS+ 110 22.32 +/- 3.13 0.049% * 0.1379% (0.11 1.00 0.02 0.02) = 0.000% T HB2 HIS+ 4 - HA VAL 73 24.14 +/- 4.73 0.032% * 0.1883% (0.02 10.00 0.02 0.02) = 0.000% HA ILE 48 - HA LYS+ 110 25.89 +/- 5.13 0.022% * 0.1585% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.32 A, kept. Peak 385 (3.66, 3.64, 62.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 386 (3.45, 0.70, 21.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 389 (2.13, 4.15, 62.59 ppm): 9 chemical-shift based assignments, quality = 0.422, support = 0.0197, residual support = 0.0197: T HD3 PRO 52 - HB2 SER 88 19.61 +/- 2.29 8.393% * 46.5157% (0.32 10.00 0.02 0.02) = 39.173% kept HB3 LYS+ 78 - HB2 SER 88 15.81 +/- 4.75 40.987% * 5.5717% (0.38 1.00 0.02 0.02) = 22.915% kept HB3 GLU- 75 - HB2 SER 88 18.37 +/- 3.33 18.160% * 8.7992% (0.60 1.00 0.02 0.02) = 16.034% kept HB2 ASP- 28 - HB2 SER 88 27.93 +/- 7.28 7.046% * 9.7759% (0.67 1.00 0.02 0.02) = 6.912% kept HB VAL 47 - HB2 SER 88 25.49 +/- 5.71 6.581% * 9.7759% (0.67 1.00 0.02 0.02) = 6.455% kept HG3 GLU- 56 - HB2 SER 88 23.38 +/- 7.06 12.780% * 4.7479% (0.32 1.00 0.02 0.02) = 6.088% kept HG3 GLN 102 - HB2 SER 88 25.92 +/- 4.25 1.369% * 8.0932% (0.55 1.00 0.02 0.02) = 1.112% kept HA1 GLY 58 - HB2 SER 88 24.22 +/- 4.62 3.695% * 2.3669% (0.16 1.00 0.02 0.02) = 0.877% HB3 LEU 43 - HB2 SER 88 29.42 +/- 5.20 0.991% * 4.3537% (0.30 1.00 0.02 0.02) = 0.433% Distance limit 5.04 A violated in 20 structures by 7.15 A, eliminated. Peak unassigned. Peak 390 (2.04, 4.13, 62.49 ppm): 28 chemical-shift based assignments, quality = 0.742, support = 3.75, residual support = 8.73: HG3 PRO 86 - HB2 SER 88 4.17 +/- 0.49 84.750% * 86.5801% (0.74 1.00 3.76 8.74) = 99.918% kept T HB2 LYS+ 44 - HA VAL 105 21.63 +/- 5.03 4.156% * 0.4988% (0.08 10.00 0.02 0.02) = 0.028% T HB3 LYS+ 110 - HB2 SER 88 30.14 +/- 8.29 0.418% * 3.9275% (0.63 10.00 0.02 0.02) = 0.022% HB3 GLU- 107 - HB2 SER 88 24.82 +/- 7.85 3.146% * 0.3230% (0.52 1.00 0.02 0.02) = 0.014% HB3 GLU- 107 - HA VAL 105 7.09 +/- 0.89 5.301% * 0.1110% (0.18 1.00 0.02 0.82) = 0.008% T HB3 LYS+ 110 - HA VAL 105 14.22 +/- 2.26 0.163% * 1.3498% (0.22 10.00 0.02 0.02) = 0.003% T HD3 PRO 52 - HA VAL 105 11.87 +/- 2.04 0.326% * 0.6178% (0.10 10.00 0.02 0.02) = 0.003% HB3 GLU- 10 - HB2 SER 88 26.01 +/- 7.03 0.213% * 0.4660% (0.75 1.00 0.02 0.02) = 0.001% HB3 GLU- 75 - HA VAL 105 10.71 +/- 3.19 0.750% * 0.1107% (0.18 1.00 0.02 0.02) = 0.001% HG3 ARG+ 53 - HA VAL 105 11.67 +/- 2.91 0.435% * 0.0551% (0.09 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 SER 88 19.61 +/- 2.29 0.010% * 1.7976% (0.29 10.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HA VAL 105 19.77 +/- 4.57 0.061% * 0.1602% (0.26 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HB2 SER 88 18.37 +/- 3.33 0.024% * 0.3222% (0.52 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HA VAL 105 20.65 +/- 5.22 0.043% * 0.1584% (0.26 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 44 - HB2 SER 88 27.26 +/- 6.08 0.005% * 1.4513% (0.23 10.00 0.02 0.02) = 0.000% HB VAL 62 - HA VAL 105 18.81 +/- 4.61 0.035% * 0.1560% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 105 21.51 +/- 4.83 0.028% * 0.1584% (0.26 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HA VAL 105 20.17 +/- 5.52 0.047% * 0.0850% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 62 - HB2 SER 88 23.69 +/- 5.10 0.006% * 0.4538% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HB2 SER 88 26.79 +/- 4.71 0.003% * 0.4609% (0.74 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA VAL 105 17.79 +/- 2.90 0.034% * 0.0283% (0.05 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB2 SER 88 21.44 +/- 2.57 0.006% * 0.1604% (0.26 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HB2 SER 88 26.36 +/- 4.69 0.003% * 0.2474% (0.40 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA VAL 105 18.81 +/- 2.98 0.021% * 0.0360% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HB2 SER 88 32.99 +/- 7.89 0.005% * 0.0823% (0.13 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HB2 SER 88 33.94 +/- 7.78 0.003% * 0.1047% (0.17 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA VAL 105 25.75 +/- 4.01 0.009% * 0.0249% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HB2 SER 88 39.76 +/- 8.63 0.000% * 0.0726% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 391 (2.05, 0.91, 21.27 ppm): 42 chemical-shift based assignments, quality = 0.312, support = 3.85, residual support = 13.7: T HG3 PRO 86 - QG2 VAL 87 3.43 +/- 0.77 70.429% * 76.2165% (0.31 10.00 3.91 14.06) = 97.348% kept HB3 GLU- 107 - QG2 VAL 105 4.63 +/- 1.18 26.590% * 5.3333% (0.28 1.00 1.56 0.82) = 2.572% kept T HD3 PRO 52 - QG2 VAL 105 11.12 +/- 2.06 0.252% * 13.7046% (0.17 10.00 0.68 0.02) = 0.063% T HB3 LYS+ 110 - QG2 VAL 87 26.02 +/- 7.06 0.725% * 0.6324% (0.26 10.00 0.02 0.02) = 0.008% T HG3 PRO 86 - QG2 VAL 105 18.30 +/- 4.52 0.211% * 1.0200% (0.42 10.00 0.02 0.02) = 0.004% T HB3 LYS+ 110 - QG2 VAL 105 10.88 +/- 1.53 0.164% * 0.8463% (0.35 10.00 0.02 0.02) = 0.003% HB3 GLU- 75 - QG2 VAL 105 9.55 +/- 3.47 0.860% * 0.0735% (0.30 1.00 0.02 0.02) = 0.001% T HB2 LYS+ 44 - QG2 VAL 105 19.19 +/- 3.80 0.109% * 0.2938% (0.12 10.00 0.02 0.02) = 0.001% HG3 ARG+ 53 - QG2 VAL 105 10.85 +/- 2.95 0.417% * 0.0397% (0.16 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 105 16.55 +/- 5.08 0.082% * 0.1055% (0.43 1.00 0.02 0.02) = 0.000% HB VAL 62 - QG2 VAL 105 17.04 +/- 3.90 0.019% * 0.1000% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 87 22.10 +/- 6.08 0.031% * 0.0511% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 87 22.55 +/- 5.73 0.014% * 0.0788% (0.32 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 105 18.37 +/- 4.12 0.010% * 0.1048% (0.43 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QG2 VAL 87 18.28 +/- 1.93 0.003% * 0.3024% (0.12 10.00 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 105 17.97 +/- 4.37 0.011% * 0.0514% (0.21 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - QG2 VAL 105 13.60 +/- 2.02 0.020% * 0.0163% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 87 16.85 +/- 2.36 0.006% * 0.0549% (0.23 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 44 - QG2 VAL 87 24.76 +/- 5.68 0.001% * 0.2196% (0.09 10.00 0.02 0.02) = 0.000% HB2 PRO 112 - QG2 VAL 105 14.43 +/- 2.11 0.013% * 0.0209% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 87 24.39 +/- 4.60 0.002% * 0.0783% (0.32 1.00 0.02 0.02) = 0.000% HB VAL 62 - QG2 VAL 87 21.99 +/- 4.42 0.002% * 0.0747% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 87 24.03 +/- 4.49 0.002% * 0.0384% (0.16 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - QG2 VAL 105 20.14 +/- 2.85 0.004% * 0.0143% (0.06 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - QG2 VAL 87 19.75 +/- 2.37 0.002% * 0.0296% (0.12 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - QG2 VAL 87 28.20 +/- 6.85 0.004% * 0.0122% (0.05 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - QG2 VAL 87 28.91 +/- 6.91 0.003% * 0.0156% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - QG2 VAL 122 17.23 +/- 1.83 0.005% * 0.0054% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - QG2 VAL 122 40.04 +/-12.53 0.001% * 0.0400% (0.16 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QG2 VAL 122 39.66 +/- 8.80 0.000% * 0.1533% (0.06 10.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - QG2 VAL 122 29.10 +/- 3.87 0.001% * 0.0321% (0.13 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - QG2 VAL 122 42.93 +/-11.70 0.000% * 0.0386% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - QG2 VAL 122 43.89 +/-12.98 0.001% * 0.0111% (0.05 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - QG2 VAL 122 24.36 +/- 3.60 0.001% * 0.0079% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 62 - QG2 VAL 122 43.39 +/-11.25 0.000% * 0.0379% (0.16 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 122 44.04 +/-12.39 0.000% * 0.0397% (0.16 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - QG2 VAL 122 25.31 +/- 3.83 0.001% * 0.0062% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 122 32.75 +/- 5.05 0.000% * 0.0259% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 122 38.60 +/- 8.07 0.000% * 0.0278% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 122 43.77 +/-12.35 0.000% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - QG2 VAL 87 33.46 +/- 8.32 0.000% * 0.0107% (0.04 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - QG2 VAL 122 38.54 +/- 9.09 0.000% * 0.0150% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 392 (2.02, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 393 (1.98, 4.18, 62.64 ppm): 24 chemical-shift based assignments, quality = 0.0341, support = 3.14, residual support = 16.8: T HD3 PRO 52 - HA VAL 73 5.99 +/- 0.89 22.503% * 55.9150% (0.02 10.00 4.06 23.93) = 63.109% kept HG2 PRO 86 - HB2 SER 88 5.72 +/- 0.49 18.211% * 19.0798% (0.07 1.00 2.10 8.74) = 17.427% kept HG3 PRO 104 - HA VAL 73 6.50 +/- 3.11 34.707% * 7.9647% (0.05 1.00 1.22 1.29) = 13.864% kept T HB3 GLU- 75 - HA VAL 73 6.67 +/- 1.07 10.279% * 10.6873% (0.01 10.00 0.87 0.48) = 5.510% kept T HB VAL 105 - HB2 SER 88 22.06 +/- 5.69 0.485% * 1.3291% (0.05 10.00 0.02 0.02) = 0.032% HB3 GLU- 109 - HB2 SER 88 28.03 +/- 8.24 1.830% * 0.1645% (0.06 1.00 0.02 0.02) = 0.015% HB VAL 13 - HA VAL 73 10.83 +/- 3.19 7.327% * 0.0363% (0.01 1.00 0.02 0.02) = 0.013% T HB2 HIS+ 14 - HA VAL 73 13.02 +/- 2.69 0.419% * 0.4531% (0.02 10.00 0.02 0.02) = 0.010% HB VAL 105 - HA VAL 73 10.22 +/- 3.82 2.930% * 0.0406% (0.02 1.00 0.02 0.15) = 0.006% HB2 LYS+ 108 - HA VAL 73 16.30 +/- 3.93 0.565% * 0.1597% (0.06 1.00 0.02 0.02) = 0.005% HB2 HIS+ 14 - HB2 SER 88 23.30 +/- 6.05 0.427% * 0.1482% (0.06 1.00 0.02 0.02) = 0.003% T HG2 PRO 86 - HA VAL 73 16.72 +/- 2.95 0.079% * 0.5559% (0.02 10.00 0.02 0.02) = 0.002% HB2 LYS+ 108 - HB2 SER 88 26.63 +/- 7.42 0.057% * 0.5225% (0.21 1.00 0.02 0.02) = 0.002% T HD3 PRO 52 - HB2 SER 88 19.61 +/- 2.29 0.011% * 1.8289% (0.07 10.00 0.02 0.02) = 0.001% HG3 PRO 104 - HB2 SER 88 20.09 +/- 3.99 0.017% * 0.4268% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 13 - HB2 SER 88 22.51 +/- 5.55 0.041% * 0.1187% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HB2 SER 88 18.37 +/- 3.33 0.042% * 0.0800% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 73 18.53 +/- 3.53 0.031% * 0.0503% (0.02 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 73 18.82 +/- 2.74 0.028% * 0.0251% (0.01 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HB2 SER 88 24.89 +/- 6.16 0.007% * 0.0822% (0.03 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 73 30.79 +/- 5.62 0.003% * 0.0323% (0.01 1.00 0.02 0.02) = 0.000% HB VAL 122 - HB2 SER 88 52.88 +/-13.68 0.000% * 0.1482% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HB2 SER 88 39.34 +/- 8.84 0.000% * 0.1055% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA VAL 73 46.97 +/- 9.34 0.000% * 0.0453% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.97, 4.00, 62.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 396 (1.64, 4.15, 62.61 ppm): 14 chemical-shift based assignments, quality = 0.325, support = 0.0197, residual support = 0.0197: HG3 ARG+ 84 - HB2 SER 88 12.16 +/- 1.19 48.168% * 5.6516% (0.29 0.02 0.02) = 47.126% kept HG3 LYS+ 78 - HB2 SER 88 15.55 +/- 5.47 27.759% * 6.1632% (0.32 0.02 0.02) = 29.617% kept HB2 LEU 67 - HB2 SER 88 21.06 +/- 4.36 3.699% * 10.5059% (0.54 0.02 0.02) = 6.727% kept HB3 ARG+ 22 - HB2 SER 88 29.14 +/- 7.59 1.651% * 9.9824% (0.52 0.02 0.02) = 2.853% kept HB3 MET 97 - HB2 SER 88 23.22 +/- 3.48 1.386% * 8.8930% (0.46 0.02 0.02) = 2.134% kept HD3 LYS+ 66 - HB2 SER 88 19.66 +/- 4.04 4.748% * 2.4075% (0.12 0.02 0.02) = 1.979% kept HG12 ILE 101 - HB2 SER 88 22.95 +/- 2.39 1.085% * 10.5059% (0.54 0.02 0.02) = 1.973% kept HB2 HIS+ 8 - HB2 SER 88 29.21 +/- 7.03 1.677% * 5.6516% (0.29 0.02 0.02) = 1.641% kept HG LEU 23 - HB2 SER 88 31.34 +/- 7.49 0.790% * 11.4825% (0.60 0.02 0.02) = 1.570% kept HG3 LYS+ 110 - HB2 SER 88 30.16 +/- 8.31 3.814% * 2.1211% (0.11 0.02 0.02) = 1.400% kept HD3 PRO 52 - HB2 SER 88 19.61 +/- 2.29 3.177% * 2.3210% (0.12 0.02 0.02) = 1.277% kept HB ILE 100 - HB2 SER 88 27.21 +/- 3.29 0.357% * 9.9824% (0.52 0.02 0.02) = 0.617% HG2 LYS+ 110 - HB2 SER 88 30.59 +/- 7.96 1.459% * 2.4075% (0.12 0.02 0.02) = 0.608% HD2 LYS+ 120 - HB2 SER 88 49.44 +/-12.39 0.232% * 11.9245% (0.62 0.02 0.02) = 0.480% Distance limit 5.50 A violated in 19 structures by 4.71 A, eliminated. Peak unassigned. Peak 409 (0.92, 4.16, 62.64 ppm): 18 chemical-shift based assignments, quality = 0.255, support = 5.64, residual support = 27.9: QG2 VAL 87 - HB2 SER 88 3.46 +/- 0.39 94.795% * 93.3652% (0.26 5.64 27.94) = 99.985% kept QG2 VAL 105 - HB2 SER 88 19.06 +/- 5.58 4.781% * 0.2278% (0.18 0.02 0.02) = 0.012% QG1 VAL 105 - HB2 SER 88 18.50 +/- 5.08 0.187% * 0.5359% (0.41 0.02 0.02) = 0.001% HG2 LYS+ 78 - HB2 SER 88 15.24 +/- 4.84 0.122% * 0.3592% (0.28 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 SER 88 14.86 +/- 2.81 0.036% * 0.7234% (0.56 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 SER 88 16.02 +/- 2.46 0.015% * 0.5640% (0.43 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 SER 88 17.74 +/- 3.15 0.015% * 0.3034% (0.23 0.02 0.02) = 0.000% HG LEU 74 - HB2 SER 88 18.18 +/- 1.91 0.005% * 0.4626% (0.36 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 SER 88 19.82 +/- 4.38 0.008% * 0.2770% (0.21 0.02 0.02) = 0.000% HG13 ILE 68 - HB2 SER 88 18.70 +/- 3.34 0.005% * 0.3592% (0.28 0.02 0.02) = 0.000% QG2 VAL 99 - HB2 SER 88 21.26 +/- 2.51 0.002% * 0.7315% (0.56 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 SER 88 21.64 +/- 4.71 0.007% * 0.2518% (0.19 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 SER 88 24.28 +/- 5.75 0.007% * 0.2278% (0.18 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 SER 88 18.09 +/- 3.30 0.007% * 0.2278% (0.18 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 SER 88 29.14 +/- 7.27 0.003% * 0.3034% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB2 SER 88 25.65 +/- 6.19 0.003% * 0.1643% (0.13 0.02 0.02) = 0.000% QD1 ILE 100 - HB2 SER 88 23.30 +/- 3.32 0.002% * 0.1922% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 120 - HB2 SER 88 49.77 +/-12.25 0.000% * 0.7234% (0.56 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 410 (0.93, 3.58, 62.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 411 (0.92, 3.51, 62.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 412 (0.92, 3.26, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 413 (0.92, 3.19, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 419 (0.92, 0.92, 21.24 ppm): 2 diagonal assignments: QG2 VAL 87 - QG2 VAL 87 (0.11) kept QG2 VAL 105 - QG2 VAL 105 (0.09) kept Peak 424 (0.85, 4.01, 62.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 425 (0.73, 4.19, 62.61 ppm): 24 chemical-shift based assignments, quality = 0.0222, support = 2.35, residual support = 12.1: HG LEU 74 - HA VAL 73 4.37 +/- 0.63 41.567% * 38.9232% (0.01 3.11 16.49) = 73.228% kept QD1 ILE 68 - HA VAL 73 4.38 +/- 1.15 47.639% * 8.7414% (0.06 0.12 0.02) = 18.848% kept QG2 ILE 101 - HA VAL 73 6.98 +/- 1.65 7.545% * 22.3502% (0.03 0.66 0.11) = 7.632% kept QD1 LEU 9 - HA LYS+ 110 19.58 +/- 9.02 0.819% * 2.6000% (0.11 0.02 0.02) = 0.096% QG2 VAL 40 - HA LYS+ 110 28.65 +/- 8.14 0.590% * 2.7978% (0.12 0.02 0.02) = 0.075% QD2 LEU 9 - HA LYS+ 110 19.73 +/- 8.86 0.419% * 2.8734% (0.12 0.02 0.02) = 0.054% HG3 LYS+ 66 - HA VAL 73 10.01 +/- 1.96 0.486% * 1.1538% (0.05 0.02 0.02) = 0.025% QG2 ILE 48 - HA VAL 73 10.27 +/- 1.99 0.428% * 0.8547% (0.04 0.02 0.02) = 0.017% QG2 ILE 101 - HA LYS+ 110 15.95 +/- 3.42 0.147% * 1.2998% (0.06 0.02 0.02) = 0.009% QD1 ILE 68 - HA LYS+ 110 18.85 +/- 3.61 0.054% * 2.8734% (0.12 0.02 0.02) = 0.007% QD2 LEU 9 - HA VAL 73 16.41 +/- 3.50 0.029% * 1.4964% (0.06 0.02 0.02) = 0.002% HB2 LEU 9 - HA LYS+ 110 22.97 +/-10.33 0.075% * 0.5737% (0.02 0.02 0.02) = 0.002% QD1 LEU 9 - HA VAL 73 16.50 +/- 3.80 0.027% * 1.3540% (0.06 0.02 0.02) = 0.002% HG LEU 67 - HA VAL 73 11.96 +/- 1.42 0.113% * 0.2644% (0.01 0.02 0.02) = 0.001% QG2 VAL 40 - HA VAL 73 19.41 +/- 2.80 0.011% * 1.4570% (0.06 0.02 0.02) = 0.001% QG2 ILE 48 - HA LYS+ 110 21.60 +/- 4.78 0.008% * 1.6413% (0.07 0.02 0.02) = 0.001% HG2 PRO 59 - HA VAL 73 16.47 +/- 2.42 0.019% * 0.2988% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA LYS+ 110 25.27 +/- 4.96 0.002% * 2.2156% (0.10 0.02 0.02) = 0.000% HG LEU 74 - HA LYS+ 110 20.81 +/- 2.77 0.009% * 0.4812% (0.02 0.02 0.02) = 0.000% HB2 LEU 9 - HA VAL 73 18.49 +/- 3.90 0.011% * 0.2988% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 120 - HA LYS+ 110 29.75 +/- 2.47 0.000% * 2.8734% (0.12 0.02 0.02) = 0.000% HG2 PRO 59 - HA LYS+ 110 27.24 +/- 5.57 0.002% * 0.5737% (0.02 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 110 27.91 +/- 4.15 0.001% * 0.5077% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 120 - HA VAL 73 42.74 +/- 7.76 0.000% * 1.4964% (0.06 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.02 A, kept. Peak 427 (0.55, 4.19, 62.60 ppm): 4 chemical-shift based assignments, quality = 0.0493, support = 0.02, residual support = 0.105: T QD1 ILE 101 - HA VAL 73 6.31 +/- 1.47 80.879% * 26.7294% (0.05 10.00 0.02 0.11) = 93.882% kept T QD1 ILE 101 - HA LYS+ 110 16.01 +/- 3.26 1.459% * 64.5934% (0.11 10.00 0.02 0.02) = 4.091% kept HG13 ILE 101 - HA VAL 73 8.46 +/- 1.74 17.157% * 2.5398% (0.04 1.00 0.02 0.11) = 1.892% kept HG13 ILE 101 - HA LYS+ 110 18.73 +/- 3.84 0.506% * 6.1375% (0.11 1.00 0.02 0.02) = 0.135% Distance limit 5.50 A violated in 10 structures by 0.89 A, eliminated. Peak unassigned. Peak 430 (0.29, 0.93, 21.26 ppm): 2 chemical-shift based assignments, quality = 0.132, support = 0.02, residual support = 0.02: QD2 LEU 23 - QG2 VAL 105 17.23 +/- 5.03 70.703% * 51.4209% (0.13 0.02 0.02) = 71.867% kept QD2 LEU 23 - QG2 VAL 87 23.11 +/- 5.88 29.297% * 48.5791% (0.13 0.02 0.02) = 28.133% kept Distance limit 4.02 A violated in 20 structures by 11.49 A, eliminated. Peak unassigned. Peak 431 (0.18, 0.93, 21.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 432 (0.06, 0.93, 21.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 433 (-0.06, 0.93, 21.22 ppm): 2 chemical-shift based assignments, quality = 0.228, support = 0.02, residual support = 0.02: T QD1 LEU 74 - QG2 VAL 105 8.65 +/- 2.02 92.701% * 50.8262% (0.23 10.00 0.02 0.02) = 92.921% kept T QD1 LEU 74 - QG2 VAL 87 14.61 +/- 1.78 7.299% * 49.1738% (0.22 10.00 0.02 0.02) = 7.079% kept Distance limit 4.45 A violated in 19 structures by 4.10 A, eliminated. Peak unassigned. Peak 434 (-0.17, 0.93, 21.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 435 (-0.29, 0.93, 21.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 436 (-0.39, 0.93, 21.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 437 (-0.52, 0.93, 21.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 438 (-0.63, 0.93, 21.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 439 (8.23, 0.92, 20.86 ppm): 24 chemical-shift based assignments, quality = 0.149, support = 4.33, residual support = 24.0: HN THR 106 - QG2 VAL 105 2.71 +/- 0.60 77.167% * 41.0787% (0.12 4.73 27.25) = 74.125% kept HN VAL 105 - QG2 VAL 105 3.51 +/- 0.49 22.624% * 48.9078% (0.22 3.17 14.54) = 25.873% kept HN GLY 58 - QG2 VAL 105 15.01 +/- 4.09 0.075% * 0.4909% (0.35 0.02 0.02) = 0.001% HN LYS+ 81 - QG2 VAL 87 12.48 +/- 1.58 0.017% * 0.6946% (0.50 0.02 0.02) = 0.000% HN VAL 105 - QG2 VAL 87 19.84 +/- 3.92 0.016% * 0.4698% (0.33 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 105 12.44 +/- 3.82 0.015% * 0.4562% (0.33 0.02 0.02) = 0.000% HN VAL 94 - QG2 VAL 105 12.33 +/- 2.16 0.020% * 0.3291% (0.23 0.02 0.02) = 0.000% HN GLU- 12 - QG2 VAL 105 14.73 +/- 4.19 0.011% * 0.4073% (0.29 0.02 0.02) = 0.000% HN LEU 67 - QG2 VAL 105 15.00 +/- 2.78 0.009% * 0.4562% (0.33 0.02 0.02) = 0.000% HN SER 49 - QG2 VAL 105 15.43 +/- 2.99 0.006% * 0.5087% (0.36 0.02 0.02) = 0.000% HN VAL 94 - QG2 VAL 87 14.94 +/- 1.73 0.006% * 0.5011% (0.36 0.02 0.02) = 0.000% HN THR 106 - QG2 VAL 87 20.96 +/- 4.88 0.010% * 0.2642% (0.19 0.02 0.02) = 0.000% HN GLU- 12 - QG2 VAL 87 20.99 +/- 5.23 0.004% * 0.6202% (0.44 0.02 0.02) = 0.000% HN ALA 11 - QG2 VAL 105 15.70 +/- 4.27 0.006% * 0.2281% (0.16 0.02 0.02) = 0.000% HN LEU 67 - QG2 VAL 87 19.50 +/- 3.26 0.002% * 0.6946% (0.50 0.02 0.02) = 0.000% HN GLU- 45 - QG2 VAL 105 18.48 +/- 3.77 0.004% * 0.1909% (0.14 0.02 0.02) = 0.000% HN SER 49 - QG2 VAL 87 21.78 +/- 3.95 0.001% * 0.7746% (0.55 0.02 0.02) = 0.000% HN ALA 11 - QG2 VAL 87 22.43 +/- 5.09 0.002% * 0.3473% (0.25 0.02 0.02) = 0.000% HN GLY 58 - QG2 VAL 87 22.30 +/- 3.77 0.001% * 0.7475% (0.53 0.02 0.02) = 0.000% HN GLU- 45 - QG2 VAL 87 24.39 +/- 4.67 0.001% * 0.2907% (0.21 0.02 0.02) = 0.000% HN ASP- 115 - QG2 VAL 87 32.58 +/- 7.75 0.001% * 0.2154% (0.15 0.02 0.02) = 0.000% HN MET 118 - QG2 VAL 105 24.45 +/- 3.71 0.000% * 0.4696% (0.33 0.02 0.02) = 0.000% HN ASP- 115 - QG2 VAL 105 19.10 +/- 2.77 0.001% * 0.1414% (0.10 0.02 0.02) = 0.000% HN MET 118 - QG2 VAL 87 36.73 +/- 9.71 0.000% * 0.7150% (0.51 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 440 (4.80, 0.91, 20.89 ppm): 14 chemical-shift based assignments, quality = 0.343, support = 0.703, residual support = 0.811: HA GLU- 107 - QG2 VAL 105 4.60 +/- 0.66 91.395% * 62.5591% (0.35 0.70 0.82) = 98.596% kept HD3 PRO 52 - QG2 VAL 105 11.12 +/- 2.06 4.995% * 14.9184% (0.09 0.68 0.02) = 1.285% kept HA ASN 15 - QG2 VAL 105 13.27 +/- 3.82 2.225% * 1.7769% (0.35 0.02 0.02) = 0.068% HA GLU- 107 - QG2 VAL 87 22.38 +/- 6.14 0.737% * 2.3604% (0.46 0.02 0.02) = 0.030% HA LYS+ 113 - QG2 VAL 87 29.93 +/- 7.47 0.147% * 3.4825% (0.68 0.02 0.02) = 0.009% HA LYS+ 113 - QG2 VAL 105 15.48 +/- 2.35 0.117% * 2.6215% (0.51 0.02 0.02) = 0.005% HA MET 97 - QG2 VAL 105 14.68 +/- 2.92 0.196% * 0.6987% (0.14 0.02 0.02) = 0.002% HA ASN 15 - QG2 VAL 87 20.22 +/- 4.29 0.055% * 2.3604% (0.46 0.02 0.02) = 0.002% HA MET 97 - QG2 VAL 87 19.80 +/- 3.63 0.054% * 0.9282% (0.18 0.02 0.02) = 0.001% HA PRO 116 - QG2 VAL 105 20.84 +/- 3.34 0.018% * 1.9036% (0.37 0.02 0.02) = 0.001% HA ASP- 115 - QG2 VAL 105 20.06 +/- 2.22 0.016% * 1.4071% (0.27 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 VAL 87 18.28 +/- 1.93 0.033% * 0.5853% (0.11 0.02 0.02) = 0.000% HA PRO 116 - QG2 VAL 87 33.91 +/- 8.54 0.006% * 2.5288% (0.49 0.02 0.02) = 0.000% HA ASP- 115 - QG2 VAL 87 33.35 +/- 7.76 0.007% * 1.8692% (0.37 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 442 (4.13, 0.92, 21.03 ppm): 16 chemical-shift based assignments, quality = 0.588, support = 5.59, residual support = 27.9: T HB2 SER 88 - QG2 VAL 87 3.46 +/- 0.39 76.880% * 79.4469% (0.59 10.00 5.64 27.94) = 98.727% kept HB THR 106 - QG2 VAL 105 4.67 +/- 0.52 17.240% * 4.0846% (0.32 1.00 1.91 27.25) = 1.138% kept T HD3 PRO 52 - QG2 VAL 105 11.12 +/- 2.06 0.355% * 13.8451% (0.30 10.00 0.68 0.02) = 0.079% T HB2 SER 88 - QG2 VAL 105 19.06 +/- 5.58 4.913% * 0.6782% (0.51 10.00 0.02 0.02) = 0.054% T HA LYS+ 44 - QG2 VAL 105 18.30 +/- 3.38 0.067% * 0.4145% (0.31 10.00 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 105 11.20 +/- 3.13 0.330% * 0.0525% (0.39 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 VAL 105 12.44 +/- 3.32 0.094% * 0.0796% (0.59 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 105 16.39 +/- 3.41 0.045% * 0.0805% (0.60 1.00 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 VAL 87 17.54 +/- 4.98 0.032% * 0.0932% (0.69 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QG2 VAL 87 18.28 +/- 1.93 0.004% * 0.4790% (0.36 10.00 0.02 0.02) = 0.000% T HA LYS+ 44 - QG2 VAL 87 24.16 +/- 5.11 0.003% * 0.4856% (0.36 10.00 0.02 0.02) = 0.000% HB THR 106 - QG2 VAL 87 21.37 +/- 5.09 0.011% * 0.0500% (0.37 1.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 105 16.99 +/- 3.87 0.019% * 0.0251% (0.19 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 87 19.52 +/- 2.73 0.003% * 0.0615% (0.46 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 87 23.23 +/- 3.65 0.001% * 0.0943% (0.70 1.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 87 23.29 +/- 4.70 0.002% * 0.0294% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 443 (4.07, 4.28, 62.58 ppm): 14 chemical-shift based assignments, quality = 0.0854, support = 3.52, residual support = 20.2: T HD3 PRO 52 - HA VAL 73 5.99 +/- 0.89 36.564% * 76.3562% (0.09 10.00 4.06 23.93) = 84.150% kept T HB3 SER 77 - HA VAL 73 7.23 +/- 2.89 34.684% * 14.7892% (0.05 10.00 0.69 0.30) = 15.461% kept HA LYS+ 63 - HA VAL 65 6.91 +/- 0.46 10.791% * 0.5492% (0.66 1.00 0.02 0.02) = 0.179% HA LYS+ 44 - HA VAL 65 13.05 +/- 3.14 4.993% * 0.5651% (0.68 1.00 0.02 0.02) = 0.085% T HB2 SER 49 - HA VAL 73 12.52 +/- 2.62 1.295% * 1.3662% (0.16 10.00 0.02 0.02) = 0.053% T HD3 PRO 52 - HA VAL 65 12.50 +/- 1.07 0.387% * 3.7995% (0.46 10.00 0.02 0.02) = 0.044% HB3 SER 77 - HA VAL 65 17.83 +/- 3.93 1.352% * 0.2126% (0.26 1.00 0.02 0.02) = 0.009% HB2 SER 49 - HA VAL 65 12.86 +/- 2.15 0.422% * 0.6798% (0.82 1.00 0.02 0.02) = 0.009% HA ALA 70 - HA VAL 73 7.70 +/- 1.38 8.660% * 0.0213% (0.03 1.00 0.02 0.02) = 0.006% T HA LYS+ 44 - HA VAL 73 16.78 +/- 2.22 0.087% * 1.1356% (0.14 10.00 0.02 0.02) = 0.003% HB3 SER 85 - HA VAL 73 13.41 +/- 2.61 0.471% * 0.0517% (0.06 1.00 0.02 0.02) = 0.001% HA ALA 70 - HA VAL 65 14.57 +/- 1.47 0.140% * 0.1058% (0.13 1.00 0.02 0.02) = 0.000% HA LYS+ 63 - HA VAL 73 18.58 +/- 3.28 0.113% * 0.1104% (0.13 1.00 0.02 0.02) = 0.000% HB3 SER 85 - HA VAL 65 20.74 +/- 4.12 0.040% * 0.2574% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.09 A, kept. Peak 445 (4.02, 0.83, 20.87 ppm): 7 chemical-shift based assignments, quality = 0.449, support = 0.0197, residual support = 0.0197: T HD3 PRO 52 - QG2 VAL 13 8.90 +/- 1.41 60.994% * 61.9595% (0.44 10.00 0.02 0.02) = 93.168% kept HB3 SER 77 - QG2 VAL 13 12.24 +/- 3.03 17.722% * 7.8830% (0.57 1.00 0.02 0.02) = 3.444% kept HA LYS+ 44 - QG2 VAL 13 15.07 +/- 3.72 8.427% * 10.1578% (0.73 1.00 0.02 0.02) = 2.110% kept HB3 SER 85 - QG2 VAL 13 16.41 +/- 4.15 6.928% * 3.2607% (0.23 1.00 0.02 0.02) = 0.557% HB THR 38 - QG2 VAL 13 19.91 +/- 4.64 1.501% * 10.5410% (0.76 1.00 0.02 0.02) = 0.390% HB3 HIS+ 5 - QG2 VAL 13 16.55 +/- 2.58 3.140% * 2.9373% (0.21 1.00 0.02 0.02) = 0.227% HB THR 39 - QG2 VAL 13 19.61 +/- 3.60 1.288% * 3.2607% (0.23 1.00 0.02 0.02) = 0.104% Distance limit 5.34 A violated in 18 structures by 2.86 A, eliminated. Peak unassigned. Peak 446 (3.90, 4.33, 62.26 ppm): 26 chemical-shift based assignments, quality = 0.531, support = 3.22, residual support = 43.1: T HD3 PRO 52 - HA VAL 94 5.33 +/- 1.53 50.444% * 98.1518% (0.53 10.00 3.22 43.15) = 99.930% kept HA THR 96 - HA VAL 94 6.80 +/- 0.30 8.848% * 0.1346% (0.73 1.00 0.02 8.41) = 0.024% HA LEU 74 - HA VAL 94 6.50 +/- 1.50 20.559% * 0.0497% (0.27 1.00 0.02 6.07) = 0.021% HB THR 96 - HA VAL 94 6.99 +/- 0.90 10.641% * 0.0600% (0.32 1.00 0.02 8.41) = 0.013% HA ILE 48 - HA VAL 94 10.61 +/- 3.09 5.554% * 0.0421% (0.23 1.00 0.02 0.02) = 0.005% HB2 SER 77 - HA VAL 94 11.97 +/- 2.44 0.944% * 0.1407% (0.76 1.00 0.02 0.02) = 0.003% HB3 SER 77 - HA VAL 94 11.20 +/- 2.60 1.449% * 0.0651% (0.35 1.00 0.02 0.02) = 0.002% HA LYS+ 44 - HA VAL 94 14.52 +/- 3.45 0.444% * 0.1196% (0.65 1.00 0.02 0.02) = 0.001% T HD3 PRO 52 - HA ILE 29 17.07 +/- 1.95 0.046% * 0.5690% (0.31 10.00 0.02 0.02) = 0.001% HA THR 96 - HA ILE 29 17.69 +/- 4.79 0.223% * 0.0780% (0.42 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - HA VAL 94 15.10 +/- 2.28 0.185% * 0.0547% (0.30 1.00 0.02 0.02) = 0.000% HB2 SER 77 - HA ILE 29 22.30 +/- 5.35 0.117% * 0.0816% (0.44 1.00 0.02 0.02) = 0.000% HB THR 96 - HA ILE 29 18.10 +/- 4.95 0.266% * 0.0348% (0.19 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HA ILE 29 16.52 +/- 3.14 0.068% * 0.0693% (0.38 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HA ILE 29 21.95 +/- 4.95 0.087% * 0.0378% (0.20 1.00 0.02 0.02) = 0.000% HA LEU 74 - HA ILE 29 18.54 +/- 3.14 0.052% * 0.0288% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 48 - HA ILE 29 17.63 +/- 3.14 0.036% * 0.0244% (0.13 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - HA ILE 29 28.00 +/- 6.85 0.025% * 0.0317% (0.17 1.00 0.02 0.02) = 0.000% HD2 PRO 116 - HA ILE 29 33.12 +/-11.16 0.006% * 0.0261% (0.14 1.00 0.02 0.02) = 0.000% HD2 PRO 116 - HA VAL 94 33.43 +/- 5.77 0.001% * 0.0450% (0.24 1.00 0.02 0.02) = 0.000% HB3 CYS 121 - HA ILE 29 45.34 +/-13.36 0.001% * 0.0211% (0.11 1.00 0.02 0.02) = 0.000% HA VAL 122 - HA ILE 29 47.29 +/-14.51 0.001% * 0.0148% (0.08 1.00 0.02 0.02) = 0.000% HB3 CYS 121 - HA VAL 94 46.76 +/- 9.10 0.000% * 0.0364% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 122 - HA VAL 94 48.62 +/-10.47 0.000% * 0.0255% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 125 - HA ILE 29 54.10 +/-15.00 0.000% * 0.0211% (0.11 1.00 0.02 0.02) = 0.000% HA VAL 125 - HA VAL 94 55.43 +/-11.57 0.000% * 0.0364% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.51 A, kept. Peak 518 (8.47, 4.31, 61.93 ppm): 18 chemical-shift based assignments, quality = 0.282, support = 3.26, residual support = 9.62: O HN GLU- 107 - HA THR 106 2.20 +/- 0.06 97.539% * 91.2167% (0.28 3.26 9.63) = 99.991% kept HN LEU 74 - HA VAL 94 5.63 +/- 1.94 1.840% * 0.3122% (0.16 0.02 6.07) = 0.006% HN GLU- 18 - HA VAL 94 7.88 +/- 2.58 0.410% * 0.3122% (0.16 0.02 0.02) = 0.001% HN GLY 92 - HA VAL 94 6.50 +/- 0.44 0.166% * 0.5322% (0.27 0.02 0.02) = 0.001% HN GLU- 107 - HA ILE 29 22.14 +/- 7.10 0.013% * 1.0046% (0.51 0.02 0.02) = 0.000% HN GLY 92 - HA ILE 29 21.03 +/- 5.66 0.003% * 0.9782% (0.49 0.02 0.02) = 0.000% HN LEU 74 - HA THR 106 11.92 +/- 2.66 0.009% * 0.3197% (0.16 0.02 0.02) = 0.000% HN GLU- 18 - HA ILE 29 12.38 +/- 1.36 0.004% * 0.5739% (0.29 0.02 0.02) = 0.000% HN GLU- 18 - HA THR 106 14.44 +/- 3.54 0.007% * 0.3197% (0.16 0.02 0.02) = 0.000% HN GLY 92 - HA THR 106 18.70 +/- 4.41 0.002% * 0.5450% (0.27 0.02 0.02) = 0.000% HN LYS+ 113 - HA THR 106 16.78 +/- 2.73 0.001% * 0.5213% (0.26 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 94 17.62 +/- 2.73 0.001% * 0.5466% (0.28 0.02 0.02) = 0.000% HN GLU- 10 - HA THR 106 20.34 +/- 5.83 0.002% * 0.2119% (0.11 0.02 0.02) = 0.000% HN LEU 74 - HA ILE 29 18.60 +/- 2.94 0.000% * 0.5739% (0.29 0.02 0.02) = 0.000% HN GLU- 10 - HA ILE 29 20.46 +/- 4.34 0.001% * 0.3804% (0.19 0.02 0.02) = 0.000% HN GLU- 10 - HA VAL 94 17.81 +/- 3.43 0.001% * 0.2070% (0.10 0.02 0.02) = 0.000% HN LYS+ 113 - HA ILE 29 29.28 +/- 9.75 0.000% * 0.9357% (0.47 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 94 28.38 +/- 4.81 0.000% * 0.5090% (0.26 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 519 (8.25, 4.31, 61.89 ppm): 33 chemical-shift based assignments, quality = 0.217, support = 4.25, residual support = 27.5: O HN THR 106 - HA THR 106 2.91 +/- 0.04 96.788% * 88.6809% (0.22 4.25 27.55) = 99.989% kept HN LEU 67 - HA VAL 94 8.80 +/- 2.30 1.240% * 0.3046% (0.16 0.02 0.02) = 0.004% HN GLN 16 - HA VAL 94 9.35 +/- 2.48 0.928% * 0.3220% (0.17 0.02 8.03) = 0.003% HN GLY 58 - HA THR 106 16.82 +/- 4.99 0.376% * 0.2382% (0.12 0.02 0.02) = 0.001% HN LYS+ 81 - HA VAL 94 14.59 +/- 3.24 0.214% * 0.3046% (0.16 0.02 0.02) = 0.001% HN SER 49 - HA VAL 94 10.70 +/- 2.68 0.190% * 0.1823% (0.10 0.02 0.02) = 0.000% HN THR 106 - HA ILE 29 20.73 +/- 7.14 0.037% * 0.7289% (0.38 0.02 0.02) = 0.000% HN LYS+ 81 - HA THR 106 15.62 +/- 4.05 0.035% * 0.2890% (0.15 0.02 0.02) = 0.000% HN GLU- 12 - HA VAL 94 13.94 +/- 2.82 0.022% * 0.3551% (0.19 0.02 0.02) = 0.000% HN GLN 16 - HA ILE 29 14.85 +/- 2.60 0.014% * 0.5340% (0.28 0.02 0.02) = 0.000% HN GLY 58 - HA VAL 94 13.81 +/- 2.54 0.028% * 0.2511% (0.13 0.02 0.02) = 0.000% HN GLU- 12 - HA ILE 29 18.49 +/- 3.79 0.010% * 0.5888% (0.31 0.02 0.02) = 0.000% HN GLN 16 - HA THR 106 14.94 +/- 3.06 0.015% * 0.3055% (0.16 0.02 0.02) = 0.000% HN ASN 89 - HA THR 106 23.05 +/- 6.40 0.039% * 0.1049% (0.05 0.02 0.02) = 0.000% HN GLU- 12 - HA THR 106 17.56 +/- 4.05 0.009% * 0.3369% (0.18 0.02 0.02) = 0.000% HN THR 106 - HA VAL 94 15.94 +/- 2.95 0.007% * 0.4396% (0.23 0.02 0.02) = 0.000% HN SER 49 - HA ILE 29 16.11 +/- 3.30 0.007% * 0.3023% (0.16 0.02 0.02) = 0.000% HN HIS+ 7 - HA THR 106 23.13 +/- 7.96 0.007% * 0.2552% (0.13 0.02 0.02) = 0.000% HN LEU 67 - HA THR 106 17.64 +/- 3.17 0.006% * 0.2890% (0.15 0.02 0.02) = 0.000% HN ASN 89 - HA VAL 94 14.17 +/- 1.70 0.011% * 0.1106% (0.06 0.02 0.02) = 0.000% HN LEU 67 - HA ILE 29 19.62 +/- 3.67 0.002% * 0.5051% (0.26 0.02 0.02) = 0.000% HN SER 49 - HA THR 106 18.53 +/- 4.04 0.006% * 0.1730% (0.09 0.02 0.02) = 0.000% HN HIS+ 7 - HA ILE 29 24.02 +/- 6.52 0.002% * 0.4460% (0.23 0.02 0.02) = 0.000% HN HIS+ 7 - HA VAL 94 21.96 +/- 4.11 0.003% * 0.2690% (0.14 0.02 0.02) = 0.000% HN ASN 89 - HA ILE 29 27.31 +/- 7.54 0.004% * 0.1834% (0.10 0.02 0.02) = 0.000% HN ASP- 115 - HA THR 106 22.16 +/- 3.46 0.001% * 0.4060% (0.21 0.02 0.02) = 0.000% HN ASP- 115 - HA ILE 29 33.02 +/-10.71 0.001% * 0.7097% (0.37 0.02 0.02) = 0.000% HN GLY 58 - HA ILE 29 22.88 +/- 3.89 0.001% * 0.4163% (0.22 0.02 0.02) = 0.000% HN LYS+ 81 - HA ILE 29 25.81 +/- 4.09 0.000% * 0.5051% (0.26 0.02 0.02) = 0.000% HN MET 118 - HA ILE 29 37.89 +/-12.69 0.000% * 0.4757% (0.25 0.02 0.02) = 0.000% HN MET 118 - HA THR 106 28.95 +/- 4.64 0.000% * 0.2722% (0.14 0.02 0.02) = 0.000% HN ASP- 115 - HA VAL 94 33.03 +/- 5.36 0.000% * 0.4280% (0.22 0.02 0.02) = 0.000% HN MET 118 - HA VAL 94 38.97 +/- 7.10 0.000% * 0.2869% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 520 (8.07, 0.84, 20.68 ppm): 6 chemical-shift based assignments, quality = 0.201, support = 0.903, residual support = 0.871: HN ASN 15 - QG2 VAL 13 4.83 +/- 1.23 77.890% * 61.7201% (0.21 0.95 0.73) = 87.593% kept HE22 GLN 16 - QG2 VAL 13 6.40 +/- 0.91 21.416% * 31.7334% (0.17 0.60 1.90) = 12.383% kept HN LYS+ 110 - QG2 VAL 13 18.01 +/- 4.89 0.451% * 1.8666% (0.29 0.02 0.02) = 0.015% HN HIS+ 5 - QG2 VAL 13 15.55 +/- 2.74 0.219% * 2.1518% (0.34 0.02 0.02) = 0.009% HN CYS 121 - QG2 VAL 13 36.23 +/-10.32 0.012% * 1.9298% (0.30 0.02 0.02) = 0.000% HN VAL 122 - QG2 VAL 13 38.37 +/-10.62 0.012% * 0.5983% (0.09 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.15 A, kept. Peak 521 (7.81, 0.91, 20.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 525 (4.32, 4.31, 61.98 ppm): 2 diagonal assignments: HA ILE 29 - HA ILE 29 (0.59) kept HA VAL 94 - HA VAL 94 (0.11) kept Peak 526 (4.20, 4.31, 61.92 ppm): 39 chemical-shift based assignments, quality = 0.0965, support = 3.24, residual support = 40.5: T HD3 PRO 52 - HA VAL 94 5.33 +/- 1.53 35.471% * 81.1374% (0.10 10.00 3.22 43.15) = 90.107% kept HA VAL 73 - HA VAL 94 5.70 +/- 2.63 36.139% * 7.9085% (0.05 1.00 3.74 18.45) = 8.948% kept HA GLU- 109 - HA THR 106 8.33 +/- 2.28 14.647% * 1.9060% (0.23 1.00 0.21 0.02) = 0.874% HA GLU- 109 - HA ILE 29 24.43 +/- 9.00 4.463% * 0.2820% (0.35 1.00 0.02 0.02) = 0.039% HB3 HIS+ 14 - HA VAL 94 12.41 +/- 3.43 3.673% * 0.1215% (0.15 1.00 0.02 0.02) = 0.014% HB3 SER 49 - HA VAL 94 10.87 +/- 3.00 2.432% * 0.0603% (0.08 1.00 0.02 0.02) = 0.005% T HD3 PRO 52 - HA THR 106 13.24 +/- 1.30 0.073% * 1.1081% (0.14 10.00 0.02 0.02) = 0.003% HA GLU- 12 - HA VAL 94 13.77 +/- 2.95 0.987% * 0.0664% (0.08 1.00 0.02 0.02) = 0.002% HA ASP- 82 - HA THR 106 14.90 +/- 4.25 0.211% * 0.2331% (0.29 1.00 0.02 0.02) = 0.002% T HD3 PRO 52 - HA ILE 29 17.07 +/- 1.95 0.018% * 1.6925% (0.21 10.00 0.02 0.02) = 0.001% HA VAL 73 - HA THR 106 12.17 +/- 3.18 0.467% * 0.0578% (0.07 1.00 0.02 0.02) = 0.001% HA LYS+ 110 - HA THR 106 11.38 +/- 1.77 0.329% * 0.0746% (0.09 1.00 0.02 0.02) = 0.001% HA ASP- 82 - HA VAL 94 13.96 +/- 3.35 0.107% * 0.1707% (0.21 1.00 0.02 0.02) = 0.001% HB3 HIS+ 14 - HA ILE 29 16.23 +/- 3.28 0.061% * 0.2535% (0.32 1.00 0.02 0.02) = 0.000% HA ALA 11 - HA VAL 94 15.48 +/- 2.81 0.154% * 0.1001% (0.13 1.00 0.02 0.02) = 0.000% T HA GLU- 12 - HA THR 106 17.78 +/- 3.75 0.013% * 0.9066% (0.11 10.00 0.02 0.02) = 0.000% HA GLU- 64 - HA VAL 94 16.12 +/- 2.70 0.053% * 0.1734% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HA VAL 94 14.52 +/- 3.45 0.194% * 0.0454% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 11 - HA ILE 29 18.85 +/- 4.05 0.039% * 0.2089% (0.26 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HA THR 106 22.12 +/- 4.69 0.116% * 0.0619% (0.08 1.00 0.02 0.02) = 0.000% HB3 HIS+ 14 - HA THR 106 16.92 +/- 3.70 0.040% * 0.1659% (0.21 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HA ILE 29 16.30 +/- 4.55 0.051% * 0.1259% (0.16 1.00 0.02 0.02) = 0.000% HA LYS+ 110 - HA ILE 29 26.18 +/- 8.98 0.056% * 0.1139% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 11 - HA THR 106 18.32 +/- 4.66 0.027% * 0.1368% (0.17 1.00 0.02 0.02) = 0.000% HA GLU- 12 - HA ILE 29 18.43 +/- 3.51 0.019% * 0.1385% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 42 - HA ILE 29 17.87 +/- 3.66 0.024% * 0.1026% (0.13 1.00 0.02 0.02) = 0.000% HA GLU- 64 - HA THR 106 22.94 +/- 5.09 0.010% * 0.2368% (0.30 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HA ILE 29 16.52 +/- 3.14 0.025% * 0.0946% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 42 - HA VAL 94 16.86 +/- 3.30 0.044% * 0.0492% (0.06 1.00 0.02 0.02) = 0.000% HB3 SER 49 - HA THR 106 18.19 +/- 3.93 0.025% * 0.0824% (0.10 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HA ILE 29 25.34 +/- 5.17 0.005% * 0.3561% (0.45 1.00 0.02 0.02) = 0.000% HA GLU- 64 - HA ILE 29 25.28 +/- 4.28 0.004% * 0.3617% (0.45 1.00 0.02 0.02) = 0.000% T HA LYS+ 110 - HA VAL 94 24.12 +/- 3.39 0.003% * 0.5459% (0.07 10.00 0.02 0.02) = 0.000% HA VAL 73 - HA ILE 29 18.84 +/- 2.76 0.011% * 0.0882% (0.11 1.00 0.02 0.02) = 0.000% HA GLU- 109 - HA VAL 94 22.16 +/- 3.16 0.004% * 0.1352% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 42 - HA THR 106 24.66 +/- 4.88 0.006% * 0.0672% (0.08 1.00 0.02 0.02) = 0.000% HA MET 126 - HA ILE 29 56.98 +/-14.74 0.000% * 0.2955% (0.37 1.00 0.02 0.02) = 0.000% HA MET 126 - HA THR 106 49.55 +/- 8.24 0.000% * 0.1934% (0.24 1.00 0.02 0.02) = 0.000% HA MET 126 - HA VAL 94 58.48 +/-11.23 0.000% * 0.1416% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 4 structures by 0.33 A, kept. Peak 527 (3.86, 0.91, 20.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 528 (2.11, 0.91, 20.59 ppm): 14 chemical-shift based assignments, quality = 0.0884, support = 2.71, residual support = 13.1: O T HB VAL 87 - QG2 VAL 87 2.12 +/- 0.02 99.595% * 97.9566% (0.09 10.00 2.71 13.08) = 100.000% kept HB2 LYS+ 110 - QG2 VAL 87 25.48 +/- 7.09 0.330% * 0.0403% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - QG2 VAL 87 26.52 +/- 7.08 0.072% * 0.0320% (0.03 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QG2 VAL 87 18.28 +/- 1.93 0.000% * 0.6906% (0.06 10.00 0.02 0.02) = 0.000% HG3 GLU- 56 - QG2 VAL 87 21.83 +/- 5.50 0.001% * 0.1601% (0.14 1.00 0.02 0.02) = 0.000% T HB VAL 47 - QG2 VAL 87 23.31 +/- 4.92 0.000% * 0.4985% (0.04 10.00 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 87 16.85 +/- 2.36 0.001% * 0.1538% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 65 - QG2 VAL 87 20.98 +/- 4.77 0.000% * 0.1045% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - QG2 VAL 87 24.25 +/- 6.41 0.000% * 0.0498% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - QG2 VAL 87 26.39 +/- 5.02 0.000% * 0.1583% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 43 - QG2 VAL 87 25.91 +/- 4.88 0.000% * 0.0449% (0.04 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 87 22.61 +/- 3.54 0.000% * 0.0326% (0.03 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - QG2 VAL 87 23.18 +/- 3.42 0.000% * 0.0283% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 125 - QG2 VAL 87 49.09 +/-13.88 0.000% * 0.0498% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 529 (1.87, 4.27, 61.86 ppm): 20 chemical-shift based assignments, quality = 0.0636, support = 1.39, residual support = 0.0239: T HD3 PRO 52 - HA SER 49 8.93 +/- 0.90 8.138% * 93.2961% (0.06 10.00 1.45 0.02) = 95.764% kept HB2 PRO 104 - HA THR 106 6.69 +/- 0.97 53.225% * 0.4533% (0.21 1.00 0.02 0.16) = 3.044% kept HB3 LYS+ 72 - HA SER 49 14.01 +/- 3.86 9.531% * 0.2828% (0.13 1.00 0.02 0.02) = 0.340% T HD3 PRO 52 - HA THR 106 13.24 +/- 1.30 1.120% * 1.9302% (0.09 10.00 0.02 0.02) = 0.273% HB3 GLN 16 - HA SER 49 12.65 +/- 3.00 5.343% * 0.1590% (0.07 1.00 0.02 0.02) = 0.107% HB3 LYS+ 72 - HA THR 106 13.07 +/- 2.46 1.745% * 0.4250% (0.20 1.00 0.02 0.02) = 0.094% HB2 LYS+ 66 - HA SER 49 10.12 +/- 1.88 6.147% * 0.1163% (0.05 1.00 0.02 0.02) = 0.090% HB3 PRO 59 - HA SER 49 13.40 +/- 4.51 8.318% * 0.0719% (0.03 1.00 0.02 0.02) = 0.075% HB2 PRO 104 - HA SER 49 14.43 +/- 4.12 1.844% * 0.3016% (0.14 1.00 0.02 0.02) = 0.070% HB3 GLN 16 - HA THR 106 14.42 +/- 2.81 1.508% * 0.2390% (0.11 1.00 0.02 0.02) = 0.045% HB3 ARG+ 84 - HA THR 106 18.48 +/- 4.80 0.512% * 0.5356% (0.25 1.00 0.02 0.02) = 0.035% HB2 GLU- 10 - HA THR 106 20.13 +/- 5.37 0.680% * 0.3411% (0.16 1.00 0.02 0.02) = 0.029% HB2 LYS+ 66 - HA THR 106 17.26 +/- 4.24 0.424% * 0.1747% (0.08 1.00 0.02 0.02) = 0.009% HB3 PRO 59 - HA THR 106 19.83 +/- 5.25 0.601% * 0.1081% (0.05 1.00 0.02 0.02) = 0.008% HG3 PRO 112 - HA THR 106 15.17 +/- 2.56 0.544% * 0.1081% (0.05 1.00 0.02 0.02) = 0.007% HB2 GLU- 10 - HA SER 49 20.12 +/- 4.56 0.168% * 0.2270% (0.11 1.00 0.02 0.02) = 0.005% HB3 ARG+ 84 - HA SER 49 22.12 +/- 3.85 0.060% * 0.3563% (0.17 1.00 0.02 0.02) = 0.003% HG3 LYS+ 120 - HA THR 106 35.56 +/- 6.14 0.012% * 0.4814% (0.22 1.00 0.02 0.02) = 0.001% HG3 PRO 112 - HA SER 49 28.83 +/- 7.20 0.077% * 0.0719% (0.03 1.00 0.02 0.02) = 0.001% HG3 LYS+ 120 - HA SER 49 46.27 +/-12.04 0.005% * 0.3203% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 14 structures by 1.00 A, eliminated. Peak unassigned. Peak 531 (1.18, 4.31, 62.00 ppm): 18 chemical-shift based assignments, quality = 0.306, support = 2.05, residual support = 26.1: O T QG2 THR 106 - HA THR 106 2.94 +/- 0.38 79.990% * 64.9939% (0.30 10.00 2.14 27.55) = 93.404% kept T HG LEU 74 - HA VAL 94 5.13 +/- 1.34 12.095% * 30.2920% (0.37 10.00 0.75 6.07) = 6.582% kept HB ILE 68 - HA VAL 94 6.02 +/- 1.43 3.881% * 0.0570% (0.26 1.00 0.02 0.02) = 0.004% T QG2 THR 106 - HA ILE 29 18.44 +/- 6.63 0.128% * 1.4109% (0.65 10.00 0.02 0.02) = 0.003% HB2 LEU 74 - HA VAL 94 6.57 +/- 1.57 2.144% * 0.0823% (0.38 1.00 0.02 6.07) = 0.003% HB3 LYS+ 66 - HA VAL 94 9.75 +/- 2.69 1.600% * 0.0828% (0.38 1.00 0.02 0.02) = 0.002% T QG2 THR 106 - HA VAL 94 15.02 +/- 2.73 0.008% * 0.7852% (0.36 10.00 0.02 0.02) = 0.000% T HG LEU 74 - HA ILE 29 17.51 +/- 2.57 0.003% * 1.4514% (0.67 10.00 0.02 0.02) = 0.000% HB2 LEU 74 - HA THR 106 11.61 +/- 2.19 0.045% * 0.0681% (0.32 1.00 0.02 0.02) = 0.000% HG3 PRO 59 - HA VAL 94 15.38 +/- 3.64 0.041% * 0.0537% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA THR 106 12.40 +/- 1.40 0.017% * 0.0669% (0.31 1.00 0.02 0.02) = 0.000% HG3 PRO 59 - HA THR 106 19.53 +/- 4.81 0.022% * 0.0444% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 74 - HA ILE 29 18.11 +/- 3.37 0.004% * 0.1478% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA THR 106 17.26 +/- 3.89 0.006% * 0.0686% (0.32 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA ILE 29 20.87 +/- 3.86 0.003% * 0.1488% (0.69 1.00 0.02 0.02) = 0.000% HB ILE 68 - HA THR 106 15.01 +/- 2.56 0.008% * 0.0472% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 68 - HA ILE 29 18.64 +/- 3.34 0.002% * 0.1025% (0.48 1.00 0.02 0.02) = 0.000% HG3 PRO 59 - HA ILE 29 23.27 +/- 5.48 0.002% * 0.0965% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 533 (0.94, 4.31, 61.90 ppm): 33 chemical-shift based assignments, quality = 0.409, support = 5.07, residual support = 71.4: O QG2 ILE 29 - HA ILE 29 2.81 +/- 0.44 50.378% * 48.0953% (0.40 5.24 71.79) = 67.508% kept O HG12 ILE 29 - HA ILE 29 3.29 +/- 0.50 24.906% * 46.1145% (0.42 4.80 71.79) = 32.000% kept HG LEU 74 - HA VAL 94 5.13 +/- 1.34 5.801% * 2.7442% (0.16 0.75 6.07) = 0.444% HG12 ILE 68 - HA VAL 94 5.96 +/- 1.73 7.117% * 0.1020% (0.22 0.02 0.02) = 0.020% QD1 LEU 17 - HA VAL 94 5.39 +/- 1.97 6.952% * 0.0967% (0.21 0.02 0.02) = 0.019% QG1 VAL 105 - HA THR 106 5.10 +/- 0.61 1.895% * 0.1058% (0.23 0.02 27.25) = 0.006% QG2 VAL 73 - HA VAL 94 6.47 +/- 2.36 1.605% * 0.0405% (0.09 0.02 18.45) = 0.002% QG2 VAL 73 - HA THR 106 9.39 +/- 3.36 0.816% * 0.0430% (0.09 0.02 0.02) = 0.001% QG2 VAL 62 - HA VAL 94 11.00 +/- 3.12 0.184% * 0.1057% (0.23 0.02 0.02) = 0.001% QG2 VAL 62 - HA ILE 29 17.60 +/- 4.20 0.070% * 0.1902% (0.42 0.02 0.02) = 0.000% QD1 LEU 17 - HA THR 106 10.17 +/- 2.49 0.101% * 0.1028% (0.23 0.02 0.02) = 0.000% QG2 ILE 29 - HA THR 106 17.74 +/- 6.12 0.026% * 0.1084% (0.24 0.02 0.02) = 0.000% QG1 VAL 105 - HA ILE 29 16.84 +/- 5.37 0.014% * 0.1791% (0.39 0.02 0.02) = 0.000% HG12 ILE 68 - HA THR 106 14.34 +/- 2.90 0.022% * 0.1084% (0.24 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 94 12.33 +/- 2.66 0.020% * 0.0996% (0.22 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 94 14.78 +/- 3.34 0.016% * 0.1020% (0.22 0.02 0.02) = 0.000% QD1 LEU 17 - HA ILE 29 13.08 +/- 1.85 0.009% * 0.1740% (0.38 0.02 0.02) = 0.000% QG2 VAL 62 - HA THR 106 16.44 +/- 4.25 0.010% * 0.1124% (0.25 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 94 10.65 +/- 1.53 0.020% * 0.0443% (0.10 0.02 0.02) = 0.000% HG12 ILE 29 - HA THR 106 21.44 +/- 7.47 0.007% * 0.1136% (0.25 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 94 17.96 +/- 4.29 0.006% * 0.1069% (0.24 0.02 0.02) = 0.000% HG LEU 74 - HA THR 106 12.40 +/- 1.40 0.007% * 0.0778% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA ILE 29 23.46 +/- 4.91 0.002% * 0.1683% (0.37 0.02 0.02) = 0.000% QG2 VAL 99 - HA ILE 29 15.96 +/- 3.02 0.003% * 0.0798% (0.18 0.02 0.02) = 0.000% HG12 ILE 68 - HA ILE 29 18.91 +/- 3.51 0.001% * 0.1835% (0.40 0.02 0.02) = 0.000% QG2 VAL 99 - HA THR 106 13.72 +/- 1.76 0.004% * 0.0471% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA VAL 94 16.88 +/- 2.79 0.002% * 0.0936% (0.21 0.02 0.02) = 0.000% QG2 VAL 73 - HA ILE 29 15.72 +/- 2.58 0.003% * 0.0728% (0.16 0.02 0.02) = 0.000% HG LEU 74 - HA ILE 29 17.51 +/- 2.57 0.001% * 0.1316% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA THR 106 23.87 +/- 4.69 0.000% * 0.0994% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 120 - HA ILE 29 44.34 +/-14.47 0.000% * 0.0728% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 120 - HA THR 106 36.40 +/- 6.78 0.000% * 0.0430% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 120 - HA VAL 94 45.65 +/- 9.72 0.000% * 0.0405% (0.09 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 538 (0.85, 0.84, 20.67 ppm): 1 diagonal assignment: QG2 VAL 13 - QG2 VAL 13 (0.32) kept Peak 539 (0.71, 0.80, 61.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (9.04, 4.31, 61.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 546 (8.81, 4.26, 61.69 ppm): 12 chemical-shift based assignments, quality = 0.212, support = 3.27, residual support = 17.2: O HN LYS+ 60 - HA PRO 59 3.34 +/- 0.24 89.747% * 96.7039% (0.21 3.27 17.23) = 99.982% kept HN ASN 57 - HA PRO 59 7.33 +/- 0.53 0.944% * 0.8316% (0.30 0.02 0.02) = 0.009% HN SER 69 - HA SER 49 9.61 +/- 3.37 8.456% * 0.0676% (0.02 0.02 0.02) = 0.007% HN LYS+ 32 - HA SER 49 13.38 +/- 4.19 0.370% * 0.3063% (0.11 0.02 0.02) = 0.001% HN LYS+ 60 - HA SER 49 12.37 +/- 3.14 0.292% * 0.2346% (0.08 0.02 0.02) = 0.001% HN ASN 57 - HA SER 49 12.54 +/- 2.32 0.070% * 0.3296% (0.12 0.02 0.02) = 0.000% HN LYS+ 32 - HA PRO 59 21.84 +/- 4.67 0.020% * 0.7728% (0.28 0.02 0.02) = 0.000% HN ASN 57 - HA THR 106 15.99 +/- 4.61 0.027% * 0.2048% (0.07 0.02 0.02) = 0.000% HN SER 69 - HA PRO 59 15.25 +/- 2.60 0.022% * 0.1705% (0.06 0.02 0.02) = 0.000% HN LYS+ 32 - HA THR 106 21.96 +/- 5.92 0.013% * 0.1903% (0.07 0.02 0.02) = 0.000% HN SER 69 - HA THR 106 15.03 +/- 2.60 0.035% * 0.0420% (0.02 0.02 0.02) = 0.000% HN LYS+ 60 - HA THR 106 20.60 +/- 4.85 0.004% * 0.1458% (0.05 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.23, 4.22, 61.70 ppm): 26 chemical-shift based assignments, quality = 0.438, support = 4.48, residual support = 19.0: O HN SER 49 - HA SER 49 2.44 +/- 0.27 96.224% * 94.9219% (0.44 4.48 19.01) = 99.988% kept HN LEU 67 - HA SER 49 8.26 +/- 2.80 1.498% * 0.4175% (0.43 0.02 0.02) = 0.007% HN GLY 58 - HA PRO 59 5.24 +/- 0.50 1.317% * 0.2223% (0.23 0.02 0.02) = 0.003% HN GLU- 45 - HA SER 49 7.67 +/- 1.82 0.460% * 0.1203% (0.12 0.02 0.02) = 0.001% HN SER 49 - HA PRO 59 12.44 +/- 3.43 0.204% * 0.2184% (0.23 0.02 0.02) = 0.000% HN VAL 94 - HA SER 49 11.07 +/- 2.78 0.099% * 0.2276% (0.23 0.02 0.02) = 0.000% HN GLY 58 - HA SER 49 11.80 +/- 2.53 0.044% * 0.4316% (0.45 0.02 0.02) = 0.000% HN LEU 67 - HA PRO 59 10.18 +/- 2.06 0.054% * 0.2150% (0.22 0.02 0.02) = 0.000% HN VAL 105 - HA SER 49 15.38 +/- 3.78 0.013% * 0.2106% (0.22 0.02 0.02) = 0.000% HN GLN 16 - HA SER 49 12.79 +/- 3.25 0.033% * 0.0667% (0.07 0.02 0.02) = 0.000% HN GLU- 12 - HA SER 49 17.91 +/- 3.51 0.005% * 0.3880% (0.40 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 59 14.49 +/- 3.65 0.027% * 0.0619% (0.06 0.02 0.02) = 0.000% HN THR 106 - HA PRO 59 19.86 +/- 5.06 0.008% * 0.0999% (0.10 0.02 0.02) = 0.000% HN THR 106 - HA SER 49 17.92 +/- 4.74 0.003% * 0.1940% (0.20 0.02 0.02) = 0.000% HN ALA 11 - HA SER 49 19.06 +/- 4.29 0.004% * 0.1476% (0.15 0.02 0.02) = 0.000% HN VAL 94 - HA PRO 59 16.74 +/- 2.76 0.002% * 0.1172% (0.12 0.02 0.02) = 0.000% HN VAL 105 - HA PRO 59 18.32 +/- 4.04 0.002% * 0.1084% (0.11 0.02 0.02) = 0.000% HN LYS+ 81 - HA SER 49 21.53 +/- 3.51 0.000% * 0.4175% (0.43 0.02 0.02) = 0.000% HN LYS+ 81 - HA PRO 59 24.22 +/- 4.29 0.000% * 0.2150% (0.22 0.02 0.02) = 0.000% HN GLU- 12 - HA PRO 59 23.49 +/- 3.84 0.000% * 0.1998% (0.21 0.02 0.02) = 0.000% HN ALA 11 - HA PRO 59 24.61 +/- 4.73 0.000% * 0.0760% (0.08 0.02 0.02) = 0.000% HN GLN 16 - HA PRO 59 19.57 +/- 3.09 0.001% * 0.0344% (0.04 0.02 0.02) = 0.000% HN MET 118 - HA SER 49 40.58 +/-10.09 0.000% * 0.4240% (0.44 0.02 0.02) = 0.000% HN MET 118 - HA PRO 59 39.76 +/-10.63 0.000% * 0.2184% (0.23 0.02 0.02) = 0.000% HN ASP- 115 - HA SER 49 34.80 +/- 7.62 0.000% * 0.1624% (0.17 0.02 0.02) = 0.000% HN ASP- 115 - HA PRO 59 34.37 +/- 8.88 0.000% * 0.0836% (0.09 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 548 (7.83, 1.39, 20.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 549 (4.24, 4.23, 61.64 ppm): 2 diagonal assignments: HA PRO 59 - HA PRO 59 (0.50) kept HA SER 49 - HA SER 49 (0.25) kept Peak 550 (4.04, 4.23, 61.72 ppm): 12 chemical-shift based assignments, quality = 0.207, support = 2.19, residual support = 18.7: O HB2 SER 49 - HA SER 49 2.78 +/- 0.25 99.313% * 7.4679% (0.21 1.00 2.21 19.01) = 98.353% kept T HD3 PRO 52 - HA SER 49 8.93 +/- 0.90 0.104% * 74.6526% (0.32 10.00 1.45 0.02) = 1.025% kept T HA LYS+ 44 - HA SER 49 8.49 +/- 1.30 0.287% * 16.1073% (0.50 10.00 0.20 0.02) = 0.614% T HA LYS+ 44 - HA PRO 59 13.77 +/- 4.32 0.064% * 0.7659% (0.24 10.00 0.02 0.02) = 0.006% HB2 SER 49 - HA PRO 59 13.77 +/- 3.91 0.164% * 0.0317% (0.10 1.00 0.02 0.02) = 0.001% T HD3 PRO 52 - HA PRO 59 14.25 +/- 1.68 0.009% * 0.4825% (0.15 10.00 0.02 0.02) = 0.001% HB THR 38 - HA SER 49 16.57 +/- 3.32 0.043% * 0.0614% (0.19 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HA SER 49 16.38 +/- 3.24 0.009% * 0.0950% (0.29 1.00 0.02 0.02) = 0.000% HB3 SER 85 - HA SER 49 21.06 +/- 4.95 0.002% * 0.1784% (0.55 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HA PRO 59 19.41 +/- 3.14 0.003% * 0.0446% (0.14 1.00 0.02 0.02) = 0.000% HB3 SER 85 - HA PRO 59 24.31 +/- 5.14 0.001% * 0.0838% (0.26 1.00 0.02 0.02) = 0.000% HB THR 38 - HA PRO 59 22.86 +/- 4.21 0.001% * 0.0288% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 551 (3.79, 3.78, 61.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 552 (3.34, 4.29, 61.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 553 (2.03, 4.27, 61.68 ppm): 51 chemical-shift based assignments, quality = 0.0854, support = 2.2, residual support = 11.1: HB3 GLU- 107 - HA THR 106 4.73 +/- 0.43 37.281% * 25.9242% (0.10 1.00 2.20 9.63) = 84.043% kept HB VAL 105 - HA THR 106 5.45 +/- 0.48 18.425% * 6.8353% (0.02 1.00 2.58 27.25) = 10.952% kept T HD3 PRO 52 - HA SER 49 8.93 +/- 0.90 1.053% * 46.8497% (0.03 10.00 1.45 0.02) = 4.292% kept HB3 GLU- 45 - HA SER 49 6.64 +/- 1.93 12.182% * 0.1587% (0.07 1.00 0.02 0.02) = 0.168% HB2 GLU- 45 - HA SER 49 7.33 +/- 2.27 12.954% * 0.1112% (0.05 1.00 0.02 0.02) = 0.125% HG2 GLU- 64 - HA PRO 59 9.01 +/- 3.29 7.318% * 0.1895% (0.08 1.00 0.02 0.02) = 0.121% HB VAL 62 - HA PRO 59 9.52 +/- 2.15 1.998% * 0.4983% (0.21 1.00 0.02 0.02) = 0.087% T HB2 HIS+ 14 - HA SER 49 15.69 +/- 4.09 1.792% * 0.3402% (0.01 10.00 0.02 0.02) = 0.053% HB VAL 62 - HA SER 49 9.22 +/- 2.55 2.933% * 0.1542% (0.06 1.00 0.02 0.24) = 0.039% HB3 GLU- 45 - HA PRO 59 14.62 +/- 3.60 0.473% * 0.5129% (0.21 1.00 0.02 0.02) = 0.021% HB2 GLU- 45 - HA PRO 59 14.77 +/- 3.51 0.598% * 0.3594% (0.15 1.00 0.02 0.02) = 0.019% T HD3 PRO 52 - HA PRO 59 14.25 +/- 1.68 0.085% * 2.0845% (0.09 10.00 0.02 0.02) = 0.015% HB2 LYS+ 44 - HA PRO 59 14.19 +/- 4.18 0.258% * 0.4035% (0.17 1.00 0.02 0.02) = 0.009% T HB3 GLU- 75 - HA SER 49 15.40 +/- 2.76 0.093% * 0.9792% (0.04 10.00 0.02 0.02) = 0.008% T HD3 PRO 52 - HA THR 106 13.24 +/- 1.30 0.093% * 0.8912% (0.04 10.00 0.02 0.02) = 0.007% HB3 GLU- 75 - HA THR 106 12.01 +/- 3.48 0.565% * 0.1353% (0.06 1.00 0.02 0.02) = 0.007% HB2 LYS+ 44 - HA SER 49 9.96 +/- 2.02 0.539% * 0.1248% (0.05 1.00 0.02 0.02) = 0.006% HB3 LYS+ 110 - HA THR 106 11.49 +/- 2.02 0.283% * 0.2354% (0.10 1.00 0.02 0.02) = 0.006% HB3 LYS+ 110 - HA PRO 59 27.15 +/- 6.90 0.104% * 0.5507% (0.23 1.00 0.02 0.02) = 0.005% T HB3 GLU- 75 - HA PRO 59 19.27 +/- 2.71 0.012% * 3.1650% (0.13 10.00 0.02 0.02) = 0.003% HB3 GLU- 107 - HA PRO 59 22.32 +/- 5.18 0.061% * 0.5507% (0.23 1.00 0.02 0.02) = 0.003% HB VAL 62 - HA THR 106 19.95 +/- 4.87 0.115% * 0.2130% (0.09 1.00 0.02 0.02) = 0.002% HB2 LYS+ 44 - HA THR 106 23.23 +/- 5.00 0.095% * 0.1725% (0.07 1.00 0.02 0.02) = 0.001% HG3 PRO 86 - HA THR 106 22.77 +/- 5.55 0.077% * 0.2061% (0.09 1.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HA PRO 59 22.03 +/- 3.76 0.010% * 1.0995% (0.05 10.00 0.02 0.02) = 0.001% HB3 PRO 112 - HA THR 106 15.34 +/- 2.43 0.047% * 0.1250% (0.05 1.00 0.02 0.02) = 0.001% HB3 GLU- 10 - HA THR 106 19.87 +/- 5.01 0.036% * 0.1632% (0.07 1.00 0.02 0.02) = 0.001% HB3 GLU- 10 - HA SER 49 19.79 +/- 4.87 0.040% * 0.1181% (0.05 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA SER 49 14.17 +/- 2.03 0.081% * 0.0586% (0.02 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA THR 106 16.37 +/- 2.49 0.033% * 0.1441% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HA THR 106 21.81 +/- 5.36 0.020% * 0.2193% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA PRO 59 29.26 +/- 7.50 0.015% * 0.2923% (0.12 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA PRO 59 19.80 +/- 3.87 0.031% * 0.1237% (0.05 1.00 0.02 0.02) = 0.000% T HG2 PRO 116 - HA PRO 59 35.72 +/- 9.27 0.001% * 2.7044% (0.11 10.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA THR 106 16.96 +/- 3.86 0.068% * 0.0470% (0.02 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA PRO 59 30.04 +/- 7.65 0.008% * 0.3370% (0.14 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA THR 106 23.61 +/- 3.97 0.023% * 0.1156% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA SER 49 16.69 +/- 3.90 0.068% * 0.0383% (0.02 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA THR 106 21.99 +/- 5.17 0.058% * 0.0367% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HA THR 106 22.32 +/- 5.09 0.013% * 0.1537% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HA SER 49 20.72 +/- 4.33 0.011% * 0.1704% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HA PRO 59 25.43 +/- 4.96 0.004% * 0.3816% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HA PRO 59 26.87 +/- 5.10 0.002% * 0.4819% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HA SER 49 24.31 +/- 5.10 0.006% * 0.1491% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA SER 49 25.99 +/- 5.99 0.005% * 0.1704% (0.07 1.00 0.02 0.02) = 0.000% T HG2 PRO 116 - HA SER 49 36.13 +/- 9.03 0.001% * 0.8367% (0.03 10.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA THR 106 23.53 +/- 4.83 0.008% * 0.0810% (0.03 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA SER 49 29.81 +/- 7.08 0.007% * 0.1043% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA SER 49 28.86 +/- 6.80 0.006% * 0.0904% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA SER 49 24.28 +/- 5.05 0.007% * 0.0265% (0.01 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA PRO 59 26.73 +/- 4.98 0.002% * 0.0857% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 554 (1.96, 4.30, 61.72 ppm): 12 chemical-shift based assignments, quality = 0.0544, support = 1.14, residual support = 0.86: HB2 LYS+ 108 - HA THR 106 5.96 +/- 0.57 62.391% * 48.1769% (0.04 1.00 1.28 0.97) = 88.051% kept HB3 GLU- 109 - HA THR 106 9.30 +/- 1.76 10.442% * 24.7330% (0.14 1.00 0.21 0.02) = 7.566% kept HG3 PRO 104 - HA THR 106 7.68 +/- 1.02 17.455% * 7.7319% (0.12 1.00 0.08 0.16) = 3.953% kept T HD3 PRO 52 - HA THR 106 13.24 +/- 1.30 0.673% * 8.0886% (0.05 10.00 0.02 0.02) = 0.160% HB2 GLU- 75 - HA THR 106 12.02 +/- 4.08 6.145% * 0.8337% (0.05 1.00 0.02 0.02) = 0.150% HB3 LYS+ 55 - HA THR 106 14.19 +/- 3.60 1.356% * 1.2859% (0.08 1.00 0.02 0.02) = 0.051% HB VAL 13 - HA THR 106 15.85 +/- 3.50 0.493% * 2.2562% (0.13 1.00 0.02 0.02) = 0.033% HG3 PRO 31 - HA THR 106 22.38 +/- 6.99 0.432% * 1.4824% (0.09 1.00 0.02 0.02) = 0.019% HG3 PRO 116 - HA THR 106 22.93 +/- 4.36 0.189% * 2.1919% (0.13 1.00 0.02 0.02) = 0.012% HG2 PRO 112 - HA THR 106 15.62 +/- 2.67 0.323% * 0.4837% (0.03 1.00 0.02 0.02) = 0.005% HB2 PRO 116 - HA THR 106 24.76 +/- 4.50 0.097% * 0.3771% (0.02 1.00 0.02 0.02) = 0.001% HB VAL 122 - HA THR 106 40.15 +/- 7.65 0.004% * 2.3587% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.17 A, kept. Not enough quality. Peak unassigned. Peak 555 (1.04, 0.89, 20.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 556 (0.87, 2.09, 20.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 557 (0.84, 4.27, 61.72 ppm): 45 chemical-shift based assignments, quality = 0.0729, support = 0.0187, residual support = 0.0187: QD1 ILE 100 - HA THR 106 9.61 +/- 2.91 14.619% * 2.4763% (0.11 1.00 0.02 0.02) = 24.435% kept QG1 VAL 94 - HA SER 49 8.56 +/- 2.01 22.636% * 1.0302% (0.05 1.00 0.02 0.02) = 15.739% kept T QG1 VAL 94 - HA THR 106 12.89 +/- 2.17 1.355% * 9.3526% (0.04 10.00 0.02 0.02) = 8.552% kept QD2 LEU 17 - HA SER 49 9.38 +/- 2.37 14.438% * 0.5432% (0.02 1.00 0.02 0.02) = 5.293% kept HB ILE 101 - HA THR 106 11.10 +/- 2.29 3.712% * 2.0815% (0.09 1.00 0.02 0.02) = 5.214% kept QD1 LEU 90 - HA THR 106 16.68 +/- 5.36 5.994% * 1.1172% (0.05 1.00 0.02 0.02) = 4.520% kept QG1 VAL 13 - HA SER 49 11.50 +/- 2.39 2.496% * 1.7756% (0.08 1.00 0.02 0.02) = 2.991% kept QD2 LEU 17 - HA THR 106 10.56 +/- 2.87 8.941% * 0.4932% (0.02 1.00 0.02 0.02) = 2.976% kept HG LEU 74 - HA SER 49 10.48 +/- 1.85 3.931% * 1.1213% (0.05 1.00 0.02 0.02) = 2.975% kept QG2 VAL 13 - HA SER 49 12.55 +/- 2.66 1.446% * 2.7387% (0.12 1.00 0.02 0.02) = 2.673% kept QG2 ILE 100 - HA THR 106 11.06 +/- 2.75 3.761% * 1.0245% (0.05 1.00 0.02 0.02) = 2.600% kept QD1 ILE 29 - HA THR 106 18.90 +/- 6.37 1.850% * 1.9044% (0.09 1.00 0.02 0.02) = 2.379% kept QD1 ILE 29 - HA SER 49 14.49 +/- 3.50 1.569% * 2.0977% (0.10 1.00 0.02 0.02) = 2.221% kept QG1 VAL 13 - HA THR 106 12.91 +/- 2.90 2.034% * 1.6121% (0.07 1.00 0.02 0.02) = 2.213% kept QD1 ILE 100 - HA SER 49 15.47 +/- 2.76 0.894% * 2.7275% (0.12 1.00 0.02 0.02) = 1.646% kept QG1 VAL 94 - HA PRO 59 13.29 +/- 2.68 1.224% * 1.8861% (0.09 1.00 0.02 0.02) = 1.558% kept QG2 VAL 13 - HA THR 106 14.08 +/- 2.93 0.889% * 2.4864% (0.11 1.00 0.02 0.02) = 1.492% kept QD1 ILE 100 - HA PRO 59 18.58 +/- 3.37 0.401% * 4.9938% (0.23 1.00 0.02 0.02) = 1.353% kept HB ILE 101 - HA SER 49 13.26 +/- 1.88 0.859% * 2.2926% (0.10 1.00 0.02 0.02) = 1.330% kept QG2 ILE 100 - HA PRO 59 18.04 +/- 3.67 0.850% * 2.0660% (0.09 1.00 0.02 0.02) = 1.185% kept QD1 LEU 90 - HA SER 49 15.12 +/- 3.60 1.060% * 1.2306% (0.06 1.00 0.02 0.02) = 0.880% HG LEU 74 - HA THR 106 12.40 +/- 1.40 1.227% * 1.0180% (0.05 1.00 0.02 0.02) = 0.843% QG2 ILE 100 - HA SER 49 14.89 +/- 2.49 0.916% * 1.1284% (0.05 1.00 0.02 0.02) = 0.698% HB ILE 101 - HA PRO 59 17.31 +/- 2.60 0.238% * 4.1976% (0.19 1.00 0.02 0.02) = 0.675% QD1 LEU 90 - HA PRO 59 17.26 +/- 4.15 0.405% * 2.2531% (0.10 1.00 0.02 0.02) = 0.616% QG1 VAL 13 - HA PRO 59 16.45 +/- 2.68 0.275% * 3.2510% (0.15 1.00 0.02 0.02) = 0.604% QG2 VAL 13 - HA PRO 59 17.80 +/- 2.95 0.157% * 5.0143% (0.23 1.00 0.02 0.02) = 0.530% HG LEU 74 - HA PRO 59 15.58 +/- 1.57 0.293% * 2.0529% (0.09 1.00 0.02 0.02) = 0.405% QD1 ILE 29 - HA PRO 59 21.33 +/- 4.83 0.154% * 3.8406% (0.18 1.00 0.02 0.02) = 0.400% QD2 LEU 17 - HA PRO 59 14.87 +/- 2.27 0.558% * 0.9945% (0.05 1.00 0.02 0.02) = 0.375% HG2 LYS+ 113 - HA THR 106 18.65 +/- 3.88 0.213% * 1.1172% (0.05 1.00 0.02 0.02) = 0.161% HG3 LYS+ 113 - HA THR 106 18.03 +/- 3.57 0.269% * 0.6929% (0.03 1.00 0.02 0.02) = 0.126% HG2 LYS+ 113 - HA PRO 59 31.93 +/- 8.28 0.067% * 2.2531% (0.10 1.00 0.02 0.02) = 0.101% HG2 LYS+ 113 - HA SER 49 31.83 +/- 7.93 0.073% * 1.2306% (0.06 1.00 0.02 0.02) = 0.061% HG3 LYS+ 113 - HA PRO 59 31.47 +/- 7.93 0.056% * 1.3973% (0.06 1.00 0.02 0.02) = 0.053% HG3 LYS+ 113 - HA SER 49 31.47 +/- 7.90 0.084% * 0.7632% (0.03 1.00 0.02 0.02) = 0.043% HG2 LYS+ 117 - HA PRO 59 39.94 +/- 9.62 0.005% * 5.0143% (0.23 1.00 0.02 0.02) = 0.016% HG3 LYS+ 117 - HA PRO 59 39.72 +/- 9.92 0.005% * 4.7538% (0.22 1.00 0.02 0.02) = 0.016% HG3 LYS+ 117 - HA THR 106 28.73 +/- 4.02 0.008% * 2.3573% (0.11 1.00 0.02 0.02) = 0.013% HG2 LYS+ 117 - HA THR 106 28.94 +/- 3.91 0.007% * 2.4864% (0.11 1.00 0.02 0.02) = 0.012% HG3 LYS+ 117 - HA SER 49 40.55 +/- 9.55 0.005% * 2.5965% (0.12 1.00 0.02 0.02) = 0.008% HG2 LYS+ 117 - HA SER 49 40.76 +/- 9.35 0.004% * 2.7387% (0.12 1.00 0.02 0.02) = 0.007% QG2 VAL 122 - HA PRO 59 41.49 +/-11.64 0.009% * 0.8801% (0.04 1.00 0.02 0.02) = 0.005% QG2 VAL 122 - HA SER 49 42.58 +/-11.21 0.008% * 0.4807% (0.02 1.00 0.02 0.02) = 0.003% QG2 VAL 122 - HA THR 106 33.76 +/- 6.21 0.005% * 0.4364% (0.02 1.00 0.02 0.02) = 0.001% Distance limit 5.16 A violated in 9 structures by 0.64 A, eliminated. Peak unassigned. Peak 558 (0.70, 4.26, 61.76 ppm): 39 chemical-shift based assignments, quality = 0.152, support = 2.75, residual support = 32.8: QG2 ILE 48 - HA SER 49 4.03 +/- 0.78 29.059% * 65.8076% (0.14 3.51 46.71) = 70.062% kept O HG2 PRO 59 - HA PRO 59 3.90 +/- 0.04 32.553% * 24.6985% (0.18 1.00 0.28) = 29.456% kept HG LEU 67 - HA SER 49 8.18 +/- 4.30 14.197% * 0.4901% (0.18 0.02 0.02) = 0.255% QG2 ILE 48 - HA PRO 59 8.32 +/- 2.82 6.101% * 0.3775% (0.14 0.02 0.02) = 0.084% QD1 ILE 19 - HA SER 49 9.32 +/- 3.29 5.265% * 0.3374% (0.13 0.02 0.02) = 0.065% QD1 ILE 68 - HA SER 49 8.64 +/- 2.79 6.407% * 0.0758% (0.03 0.02 0.02) = 0.018% HG2 PRO 59 - HA SER 49 12.49 +/- 4.49 0.771% * 0.4912% (0.18 0.02 0.02) = 0.014% HG LEU 67 - HA PRO 59 12.18 +/- 3.45 0.725% * 0.4929% (0.18 0.02 0.02) = 0.013% QG2 VAL 94 - HA SER 49 9.07 +/- 2.05 0.657% * 0.2979% (0.11 0.02 0.02) = 0.007% HG12 ILE 19 - HA SER 49 10.79 +/- 3.38 0.584% * 0.2781% (0.10 0.02 0.02) = 0.006% QG1 VAL 62 - HA SER 49 8.12 +/- 2.58 1.984% * 0.0758% (0.03 0.02 0.24) = 0.006% QG2 ILE 101 - HA THR 106 9.93 +/- 1.94 0.402% * 0.3424% (0.13 0.02 0.02) = 0.005% QG2 ILE 101 - HA SER 49 10.81 +/- 1.56 0.197% * 0.4261% (0.16 0.02 0.02) = 0.003% QG2 ILE 48 - HA THR 106 14.70 +/- 3.67 0.084% * 0.3017% (0.11 0.02 0.02) = 0.001% QG1 VAL 62 - HA PRO 59 9.01 +/- 1.37 0.313% * 0.0762% (0.03 0.02 0.02) = 0.001% QG2 VAL 94 - HA THR 106 12.28 +/- 2.21 0.074% * 0.2394% (0.09 0.02 0.02) = 0.001% QG2 ILE 101 - HA PRO 59 14.26 +/- 2.47 0.034% * 0.4285% (0.16 0.02 0.02) = 0.001% QD1 ILE 19 - HA THR 106 14.60 +/- 4.19 0.049% * 0.2712% (0.10 0.02 0.02) = 0.000% QD1 ILE 68 - HA THR 106 11.76 +/- 2.63 0.172% * 0.0609% (0.02 0.02 0.02) = 0.000% HG2 PRO 59 - HA THR 106 19.21 +/- 4.82 0.026% * 0.3948% (0.15 0.02 0.02) = 0.000% QG2 VAL 40 - HA SER 49 13.10 +/- 1.85 0.047% * 0.1516% (0.06 0.02 0.02) = 0.000% QG2 VAL 40 - HA THR 106 23.46 +/- 5.13 0.056% * 0.1218% (0.05 0.02 0.02) = 0.000% QG2 VAL 94 - HA PRO 59 14.05 +/- 2.54 0.021% * 0.2996% (0.11 0.02 0.02) = 0.000% QD1 ILE 68 - HA PRO 59 12.62 +/- 2.20 0.078% * 0.0762% (0.03 0.02 0.02) = 0.000% HB2 LEU 9 - HA THR 106 21.07 +/- 6.34 0.013% * 0.3948% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - HA THR 106 17.03 +/- 5.00 0.019% * 0.2235% (0.08 0.02 0.02) = 0.000% QG2 VAL 40 - HA PRO 59 16.82 +/- 4.10 0.024% * 0.1525% (0.06 0.02 0.02) = 0.000% QD1 ILE 19 - HA PRO 59 16.81 +/- 2.59 0.011% * 0.3393% (0.13 0.02 0.02) = 0.000% HB2 LEU 9 - HA SER 49 21.91 +/- 5.64 0.006% * 0.4912% (0.18 0.02 0.02) = 0.000% QD2 LEU 9 - HA THR 106 18.54 +/- 5.60 0.037% * 0.0609% (0.02 0.02 0.02) = 0.000% HG12 ILE 19 - HA PRO 59 19.68 +/- 3.52 0.007% * 0.2797% (0.10 0.02 0.02) = 0.000% HG LEU 67 - HA THR 106 19.33 +/- 3.04 0.003% * 0.3939% (0.15 0.02 0.02) = 0.000% QG1 VAL 62 - HA THR 106 17.09 +/- 4.45 0.016% * 0.0609% (0.02 0.02 0.02) = 0.000% QD2 LEU 9 - HA SER 49 19.22 +/- 4.63 0.006% * 0.0758% (0.03 0.02 0.02) = 0.000% HB2 LEU 9 - HA PRO 59 27.12 +/- 6.20 0.000% * 0.4940% (0.18 0.02 0.02) = 0.000% QD2 LEU 9 - HA PRO 59 23.37 +/- 5.44 0.001% * 0.0762% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 120 - HA THR 106 35.78 +/- 6.06 0.000% * 0.0984% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 120 - HA PRO 59 45.17 +/-13.32 0.000% * 0.1232% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 120 - HA SER 49 46.45 +/-12.32 0.000% * 0.1225% (0.05 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 559 (0.60, 0.86, 20.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 560 (0.24, 0.88, 20.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (8.96, 1.14, 19.88 ppm): 5 chemical-shift based assignments, quality = 0.429, support = 0.02, residual support = 0.02: HN LEU 17 - QB ALA 33 14.46 +/- 2.20 13.284% * 33.6585% (0.65 0.02 0.02) = 28.256% kept HN PHE 21 - QB ALA 33 11.12 +/- 1.13 44.394% * 8.4115% (0.16 0.02 0.02) = 23.600% kept HN MET 97 - QB ALA 33 15.87 +/- 3.76 10.557% * 32.5551% (0.63 0.02 0.02) = 21.720% kept HN ARG+ 22 - QB ALA 33 12.50 +/- 1.44 22.272% * 13.8682% (0.27 0.02 0.02) = 19.520% kept HN THR 96 - QB ALA 33 15.92 +/- 3.82 9.493% * 11.5067% (0.22 0.02 0.02) = 6.903% kept Distance limit 5.50 A violated in 20 structures by 4.03 A, eliminated. Peak unassigned. Peak 562 (8.78, 1.15, 19.89 ppm): 4 chemical-shift based assignments, quality = 0.402, support = 3.15, residual support = 12.7: HN PHE 34 - QB ALA 33 3.18 +/- 0.20 99.768% * 97.8706% (0.40 3.15 12.72) = 99.998% kept HN SER 69 - QB ALA 33 15.35 +/- 3.86 0.101% * 0.7701% (0.50 0.02 0.02) = 0.001% HN VAL 62 - QB ALA 33 15.64 +/- 4.94 0.096% * 0.4312% (0.28 0.02 0.02) = 0.000% HN THR 95 - QB ALA 33 15.23 +/- 3.85 0.035% * 0.9281% (0.60 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.20, 1.14, 19.89 ppm): 9 chemical-shift based assignments, quality = 0.531, support = 3.82, residual support = 10.3: O HN ALA 33 - QB ALA 33 2.21 +/- 0.09 98.986% * 96.7567% (0.53 3.82 10.29) = 99.995% kept HN GLU- 45 - QB ALA 33 9.27 +/- 3.51 0.825% * 0.5669% (0.59 0.02 0.02) = 0.005% HN VAL 94 - QB ALA 33 16.15 +/- 3.77 0.045% * 0.4089% (0.43 0.02 0.02) = 0.000% HN SER 49 - QB ALA 33 11.65 +/- 3.59 0.137% * 0.1107% (0.12 0.02 0.02) = 0.000% HN VAL 105 - QB ALA 33 18.87 +/- 4.52 0.003% * 0.4342% (0.46 0.02 0.02) = 0.000% HN ALA 11 - QB ALA 33 18.90 +/- 4.80 0.002% * 0.5280% (0.55 0.02 0.02) = 0.000% HN LYS+ 117 - QB ALA 33 32.61 +/-11.39 0.000% * 0.6100% (0.64 0.02 0.02) = 0.000% HN ASN 119 - QB ALA 33 36.11 +/-11.96 0.000% * 0.4089% (0.43 0.02 0.02) = 0.000% HN LYS+ 120 - QB ALA 33 38.12 +/-12.86 0.000% * 0.1757% (0.18 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 564 (4.95, 1.14, 19.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 565 (4.49, 1.15, 19.90 ppm): 12 chemical-shift based assignments, quality = 0.239, support = 1.6, residual support = 18.3: HA LYS+ 32 - QB ALA 33 3.91 +/- 0.07 81.640% * 78.7602% (0.24 1.00 1.60 18.33) = 99.661% kept HB THR 46 - QB ALA 33 9.59 +/- 4.66 18.127% * 1.1756% (0.29 1.00 0.02 0.02) = 0.330% T HD3 PRO 52 - QB ALA 33 15.02 +/- 2.50 0.048% * 7.2508% (0.18 10.00 0.02 0.02) = 0.005% HA LYS+ 55 - QB ALA 33 17.35 +/- 4.20 0.043% * 1.1756% (0.29 1.00 0.02 0.02) = 0.001% HA VAL 73 - QB ALA 33 17.27 +/- 2.81 0.034% * 1.2855% (0.31 1.00 0.02 0.02) = 0.001% HA ALA 103 - QB ALA 33 18.35 +/- 4.30 0.029% * 1.0780% (0.26 1.00 0.02 0.02) = 0.000% HA ILE 100 - QB ALA 33 18.45 +/- 3.51 0.029% * 0.6539% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 101 - QB ALA 33 17.57 +/- 3.38 0.030% * 0.5838% (0.14 1.00 0.02 0.02) = 0.000% HA ASN 76 - QB ALA 33 21.38 +/- 2.37 0.005% * 2.6164% (0.64 1.00 0.02 0.02) = 0.000% HA SER 77 - QB ALA 33 21.94 +/- 3.02 0.005% * 2.1903% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 86 - QB ALA 33 26.03 +/- 5.20 0.010% * 0.8093% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 123 - QB ALA 33 44.01 +/-13.06 0.001% * 2.4206% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 566 (4.32, 1.38, 19.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 567 (3.86, 3.85, 61.37 ppm): 1 diagonal assignment: HB3 SER 88 - HB3 SER 88 (0.67) kept Peak 568 (3.53, 3.52, 61.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 569 (2.14, 3.52, 61.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 570 (1.89, 1.15, 19.91 ppm): 13 chemical-shift based assignments, quality = 0.118, support = 0.0196, residual support = 0.0196: T HB3 PRO 35 - QB ALA 33 6.23 +/- 0.70 87.728% * 8.1659% (0.10 10.00 0.02 0.02) = 92.262% kept T HD3 PRO 52 - QB ALA 33 15.02 +/- 2.50 1.234% * 15.3927% (0.19 10.00 0.02 0.02) = 2.446% kept HB3 GLN 16 - QB ALA 33 15.30 +/- 3.20 3.406% * 4.8855% (0.61 1.00 0.02 0.02) = 2.143% kept T HB3 MET 118 - QB ALA 33 35.17 +/-12.23 0.196% * 44.2061% (0.55 10.00 0.02 0.02) = 1.115% kept HB3 GLU- 54 - QB ALA 33 16.33 +/- 3.79 1.244% * 3.6354% (0.45 1.00 0.02 0.02) = 0.582% HD3 LYS+ 63 - QB ALA 33 15.78 +/- 4.70 1.411% * 2.3728% (0.30 1.00 0.02 0.02) = 0.431% HB3 GLU- 56 - QB ALA 33 18.10 +/- 4.94 2.530% * 1.3197% (0.16 1.00 0.02 0.02) = 0.430% HB2 LEU 23 - QB ALA 33 13.50 +/- 1.85 1.456% * 1.1783% (0.15 1.00 0.02 0.02) = 0.221% HB3 GLN 102 - QB ALA 33 19.09 +/- 4.55 0.399% * 3.4237% (0.43 1.00 0.02 0.02) = 0.176% HB2 GLU- 10 - QB ALA 33 19.58 +/- 3.98 0.237% * 4.2378% (0.53 1.00 0.02 0.02) = 0.129% HG3 LYS+ 120 - QB ALA 33 38.94 +/-12.95 0.073% * 3.2100% (0.40 1.00 0.02 0.02) = 0.030% HB3 ARG+ 84 - QB ALA 33 24.46 +/- 4.10 0.079% * 2.7845% (0.35 1.00 0.02 0.02) = 0.028% HB3 CYS 123 - QB ALA 33 44.26 +/-12.99 0.008% * 5.1876% (0.65 1.00 0.02 0.02) = 0.006% Distance limit 5.14 A violated in 14 structures by 1.02 A, eliminated. Peak unassigned. Peak 571 (1.68, 1.41, 19.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 572 (1.71, 1.15, 20.01 ppm): 4 chemical-shift based assignments, quality = 0.555, support = 0.02, residual support = 0.02: T HB2 GLN 16 - QB ALA 33 15.05 +/- 2.91 16.885% * 74.6968% (0.63 10.00 0.02 0.02) = 69.233% kept HB ILE 48 - QB ALA 33 12.33 +/- 3.49 44.263% * 6.7588% (0.57 1.00 0.02 0.02) = 16.422% kept T HD3 PRO 52 - QB ALA 33 15.02 +/- 2.50 11.034% * 15.1656% (0.13 10.00 0.02 0.02) = 9.185% kept HB3 GLU- 50 - QB ALA 33 13.13 +/- 2.31 27.818% * 3.3788% (0.28 1.00 0.02 0.02) = 5.159% kept Distance limit 5.50 A violated in 19 structures by 4.55 A, eliminated. Peak unassigned. Peak 573 (1.62, 4.25, 61.41 ppm): 13 chemical-shift based assignments, quality = 0.81, support = 0.0198, residual support = 0.0198: HB2 LEU 67 - HA PRO 59 11.51 +/- 2.76 51.073% * 11.9161% (0.89 0.02 0.02) = 65.636% kept HG12 ILE 101 - HA PRO 59 17.17 +/- 2.90 10.408% * 11.9161% (0.89 0.02 0.02) = 13.376% kept HB ILE 100 - HA PRO 59 21.85 +/- 3.88 3.067% * 11.9958% (0.89 0.02 0.02) = 3.968% kept HB3 LEU 17 - HA PRO 59 17.26 +/- 2.56 5.598% * 4.9426% (0.37 0.02 0.02) = 2.984% kept HD3 PRO 52 - HA PRO 59 14.25 +/- 1.68 13.373% * 1.9696% (0.15 0.02 0.02) = 2.841% kept HG3 LYS+ 110 - HA PRO 59 27.42 +/- 6.61 3.647% * 6.8066% (0.51 0.02 0.02) = 2.677% kept HG2 LYS+ 110 - HA PRO 59 27.56 +/- 6.72 3.328% * 7.2920% (0.54 0.02 0.02) = 2.617% kept HG3 LYS+ 78 - HA PRO 59 23.48 +/- 4.29 1.865% * 11.0982% (0.83 0.02 0.02) = 2.233% kept HD3 LYS+ 32 - HA PRO 59 21.06 +/- 5.39 3.502% * 3.7107% (0.28 0.02 0.02) = 1.402% kept HD2 LYS+ 120 - HA PRO 59 45.20 +/-13.77 0.839% * 11.3728% (0.85 0.02 0.02) = 1.029% kept HB3 MET 97 - HA PRO 59 21.25 +/- 3.66 2.555% * 2.3792% (0.18 0.02 0.02) = 0.656% HG LEU 23 - HA PRO 59 27.92 +/- 5.54 0.367% * 11.6025% (0.86 0.02 0.02) = 0.459% HB3 ARG+ 22 - HA PRO 59 26.80 +/- 4.47 0.377% * 2.9978% (0.22 0.02 0.02) = 0.122% Distance limit 5.50 A violated in 19 structures by 4.41 A, eliminated. Peak unassigned. Peak 574 (1.41, 4.32, 61.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 575 (1.32, 1.16, 19.85 ppm): 6 chemical-shift based assignments, quality = 0.155, support = 0.0198, residual support = 0.0198: QG2 THR 46 - QB ALA 33 8.65 +/- 4.24 64.296% * 5.3976% (0.13 1.00 0.02 0.02) = 44.367% kept T HG LEU 74 - QB ALA 33 15.96 +/- 2.44 3.682% * 73.3261% (0.18 10.00 0.02 0.02) = 34.518% kept QB ALA 11 - QB ALA 33 15.56 +/- 4.60 14.965% * 4.5588% (0.11 1.00 0.02 0.02) = 8.722% kept QB ALA 103 - QB ALA 33 14.54 +/- 2.95 6.056% * 10.8694% (0.27 1.00 0.02 0.02) = 8.415% kept HB2 LEU 17 - QB ALA 33 14.07 +/- 2.04 8.826% * 2.7651% (0.07 1.00 0.02 0.02) = 3.120% kept HB2 LYS+ 55 - QB ALA 33 17.61 +/- 4.39 2.174% * 3.0831% (0.08 1.00 0.02 0.02) = 0.857% Distance limit 4.67 A violated in 13 structures by 3.04 A, eliminated. Peak unassigned. Peak 576 (1.23, 1.23, 19.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 577 (1.15, 1.14, 19.89 ppm): 1 diagonal assignment: QB ALA 33 - QB ALA 33 (0.43) kept Peak 578 (1.03, 1.02, 20.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 579 (0.86, 1.15, 19.88 ppm): 14 chemical-shift based assignments, quality = 0.29, support = 0.0196, residual support = 0.0196: QG1 VAL 40 - QB ALA 33 7.86 +/- 2.08 50.289% * 6.4544% (0.27 0.02 0.02) = 49.169% kept QG2 VAL 47 - QB ALA 33 10.22 +/- 3.90 27.634% * 5.9980% (0.25 0.02 0.02) = 25.108% kept QD1 LEU 90 - QB ALA 33 18.02 +/- 4.30 4.406% * 11.4004% (0.48 0.02 0.02) = 7.610% kept QG2 VAL 13 - QB ALA 33 13.61 +/- 3.57 10.495% * 4.6869% (0.20 0.02 0.02) = 7.451% kept QG2 ILE 100 - QB ALA 33 15.88 +/- 3.66 3.490% * 11.3751% (0.48 0.02 0.02) = 6.013% kept QD1 ILE 100 - QB ALA 33 16.74 +/- 3.55 1.612% * 10.8500% (0.46 0.02 0.02) = 2.650% kept HB ILE 101 - QB ALA 33 17.03 +/- 2.58 0.632% * 9.1287% (0.38 0.02 0.02) = 0.873% HG LEU 74 - QB ALA 33 15.96 +/- 2.44 0.857% * 5.2350% (0.22 0.02 0.02) = 0.679% HG3 LYS+ 117 - QB ALA 33 34.34 +/-11.94 0.116% * 7.3750% (0.31 0.02 0.02) = 0.129% HG2 LYS+ 117 - QB ALA 33 34.45 +/-11.96 0.123% * 5.5492% (0.23 0.02 0.02) = 0.103% QG2 VAL 122 - QB ALA 33 35.90 +/-11.13 0.057% * 9.5224% (0.40 0.02 0.02) = 0.083% QG1 VAL 80 - QB ALA 33 19.98 +/- 2.77 0.212% * 2.5381% (0.11 0.02 0.02) = 0.082% QG1 VAL 122 - QB ALA 33 35.99 +/-11.23 0.064% * 3.8888% (0.16 0.02 0.02) = 0.038% QG2 VAL 125 - QB ALA 33 40.05 +/-11.51 0.014% * 5.9980% (0.25 0.02 0.02) = 0.013% Distance limit 5.16 A violated in 15 structures by 1.43 A, eliminated. Peak unassigned. Peak 581 (0.75, 3.52, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 582 (0.74, 1.15, 20.06 ppm): 9 chemical-shift based assignments, quality = 0.324, support = 0.0198, residual support = 0.0198: QG2 VAL 40 - QB ALA 33 7.98 +/- 1.76 59.007% * 9.1056% (0.26 0.02 0.02) = 50.977% kept QD1 ILE 68 - QB ALA 33 12.99 +/- 3.66 13.966% * 13.5840% (0.39 0.02 0.02) = 18.000% kept HG3 LYS+ 44 - QB ALA 33 10.92 +/- 2.84 14.058% * 9.8421% (0.28 0.02 0.02) = 13.127% kept HG3 LYS+ 66 - QB ALA 33 15.40 +/- 4.54 5.330% * 18.3365% (0.53 0.02 0.02) = 9.272% kept QD1 LEU 9 - QB ALA 33 18.04 +/- 4.86 2.823% * 16.7769% (0.48 0.02 0.02) = 4.493% kept QD2 LEU 9 - QB ALA 33 17.74 +/- 4.40 2.306% * 13.5840% (0.39 0.02 0.02) = 2.973% kept HG12 ILE 100 - QB ALA 33 19.38 +/- 4.11 1.294% * 4.6646% (0.13 0.02 0.02) = 0.573% HG LEU 74 - QB ALA 33 15.96 +/- 2.44 0.948% * 3.5151% (0.10 0.02 0.02) = 0.316% HG2 LYS+ 120 - QB ALA 33 39.11 +/-13.08 0.268% * 10.5910% (0.31 0.02 0.02) = 0.270% Distance limit 5.50 A violated in 14 structures by 1.44 A, eliminated. Peak unassigned. Peak 584 (0.70, 0.70, 19.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 585 (8.34, 4.13, 61.06 ppm): 8 chemical-shift based assignments, quality = 0.401, support = 0.0199, residual support = 0.0199: HN GLU- 50 - HB2 SER 88 21.90 +/- 4.10 14.419% * 25.6613% (0.65 0.02 0.02) = 32.779% kept HN ASN 76 - HB2 SER 88 18.00 +/- 3.02 27.414% * 12.7430% (0.32 0.02 0.02) = 30.947% kept HN GLY 71 - HB2 SER 88 18.08 +/- 4.99 33.892% * 4.5849% (0.12 0.02 0.02) = 13.765% kept HN GLU- 109 - HB2 SER 88 27.55 +/- 7.75 4.884% * 20.0073% (0.50 0.02 0.02) = 8.656% kept HN LYS+ 108 - HB2 SER 88 26.03 +/- 7.82 8.999% * 10.7628% (0.27 0.02 0.02) = 8.580% kept HN VAL 99 - HB2 SER 88 23.89 +/- 2.19 5.226% * 5.1809% (0.13 0.02 0.02) = 2.399% kept HN ALA 103 - HB2 SER 88 23.36 +/- 3.94 4.635% * 5.1809% (0.13 0.02 0.02) = 2.127% kept HN GLY 114 - HB2 SER 88 36.89 +/- 8.13 0.530% * 15.8788% (0.40 0.02 0.02) = 0.746% Distance limit 5.45 A violated in 19 structures by 7.88 A, eliminated. Peak unassigned. Peak 586 (8.24, 1.35, 19.51 ppm): 26 chemical-shift based assignments, quality = 0.551, support = 1.81, residual support = 6.86: HN GLU- 12 - QB ALA 11 2.64 +/- 0.60 35.577% * 79.0272% (0.68 1.76 5.66) = 77.089% kept O HN ALA 11 - QB ALA 11 2.27 +/- 0.10 61.181% * 13.6555% (0.11 1.97 10.92) = 22.907% kept HN VAL 105 - QB ALA 103 4.86 +/- 0.94 2.503% * 0.0275% (0.02 0.02 0.02) = 0.002% HN GLN 16 - QB ALA 11 7.86 +/- 1.50 0.101% * 0.3059% (0.23 0.02 0.02) = 0.001% HN GLY 58 - QB ALA 103 9.38 +/- 3.30 0.146% * 0.1016% (0.08 0.02 0.02) = 0.000% HN GLN 16 - QB ALA 103 8.77 +/- 2.50 0.199% * 0.0376% (0.03 0.02 0.35) = 0.000% HN SER 49 - QB ALA 103 10.17 +/- 2.31 0.081% * 0.0882% (0.07 0.02 0.02) = 0.000% HN VAL 94 - QB ALA 11 12.92 +/- 2.87 0.026% * 0.2494% (0.19 0.02 0.02) = 0.000% HN THR 106 - QB ALA 103 6.98 +/- 0.58 0.078% * 0.0800% (0.06 0.02 0.02) = 0.000% HN HIS+ 7 - QB ALA 11 9.93 +/- 1.54 0.021% * 0.2236% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - QB ALA 11 16.18 +/- 3.92 0.005% * 0.8791% (0.67 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 103 9.38 +/- 1.78 0.030% * 0.1079% (0.08 0.02 0.02) = 0.000% HN THR 106 - QB ALA 11 15.09 +/- 3.52 0.003% * 0.6513% (0.50 0.02 0.02) = 0.000% HN SER 49 - QB ALA 11 15.62 +/- 3.32 0.002% * 0.7182% (0.55 0.02 0.02) = 0.000% HN VAL 94 - QB ALA 103 8.88 +/- 1.65 0.034% * 0.0306% (0.02 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 11 16.22 +/- 2.83 0.001% * 0.8791% (0.67 0.02 0.02) = 0.000% HN VAL 105 - QB ALA 11 13.97 +/- 3.05 0.003% * 0.2236% (0.17 0.02 0.02) = 0.000% HN ASP- 115 - QB ALA 11 24.92 +/- 8.06 0.001% * 0.5802% (0.44 0.02 0.02) = 0.000% HN LYS+ 81 - QB ALA 103 13.07 +/- 2.02 0.003% * 0.1079% (0.08 0.02 0.02) = 0.000% HN GLY 58 - QB ALA 11 18.06 +/- 3.02 0.000% * 0.8279% (0.63 0.02 0.02) = 0.000% HN GLU- 12 - QB ALA 103 12.62 +/- 1.71 0.003% * 0.1101% (0.08 0.02 0.02) = 0.000% HN MET 118 - QB ALA 11 30.00 +/- 9.19 0.000% * 0.8656% (0.66 0.02 0.02) = 0.000% HN ALA 11 - QB ALA 103 13.73 +/- 1.85 0.002% * 0.0170% (0.01 0.02 0.02) = 0.000% HN HIS+ 7 - QB ALA 103 18.74 +/- 3.67 0.001% * 0.0275% (0.02 0.02 0.02) = 0.000% HN ASP- 115 - QB ALA 103 22.96 +/- 4.03 0.000% * 0.0712% (0.05 0.02 0.02) = 0.000% HN MET 118 - QB ALA 103 28.20 +/- 5.19 0.000% * 0.1063% (0.08 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 587 (4.26, 1.35, 19.48 ppm): 38 chemical-shift based assignments, quality = 0.0413, support = 1.94, residual support = 12.6: HA PRO 52 - QB ALA 103 6.17 +/- 1.84 14.560% * 16.1345% (0.05 1.63 20.60) = 32.616% kept HD3 PRO 52 - QB ALA 103 5.84 +/- 0.83 7.283% * 27.6322% (0.03 4.06 20.60) = 27.939% kept HA VAL 73 - QB ALA 103 6.58 +/- 1.82 12.202% * 7.9339% (0.04 0.88 0.56) = 13.441% kept HA GLU- 54 - QB ALA 103 7.04 +/- 2.57 13.603% * 4.6051% (0.02 1.27 0.11) = 8.697% kept HA GLU- 56 - QB ALA 103 8.68 +/- 3.51 7.431% * 7.3122% (0.07 0.45 0.13) = 7.544% kept HA GLU- 18 - QB ALA 103 8.41 +/- 3.58 16.990% * 2.7408% (0.08 0.17 0.02) = 6.465% kept HA HIS+ 4 - QB ALA 11 10.48 +/- 2.25 2.983% * 2.2636% (0.52 0.02 0.02) = 0.938% HA LYS+ 108 - QB ALA 11 16.42 +/- 6.10 2.314% * 1.8949% (0.44 0.02 0.02) = 0.609% HA GLU- 75 - QB ALA 103 7.41 +/- 2.13 10.992% * 0.3148% (0.07 0.02 0.02) = 0.480% HA GLU- 18 - QB ALA 11 11.61 +/- 3.01 1.235% * 2.6095% (0.60 0.02 0.02) = 0.448% HA HIS+ 8 - QB ALA 11 7.66 +/- 1.26 3.345% * 0.8054% (0.19 0.02 0.02) = 0.374% HA GLU- 75 - QB ALA 11 12.39 +/- 3.49 0.513% * 2.5184% (0.58 0.02 0.02) = 0.179% HA ARG+ 84 - QB ALA 11 16.57 +/- 4.47 0.243% * 1.8949% (0.44 0.02 0.02) = 0.064% HA VAL 73 - QB ALA 11 12.36 +/- 2.64 0.160% * 1.4492% (0.33 0.02 0.02) = 0.032% HA SER 49 - QB ALA 103 9.98 +/- 2.89 2.414% * 0.0646% (0.01 0.02 0.02) = 0.022% HA THR 106 - QB ALA 103 7.15 +/- 0.88 2.091% * 0.0646% (0.01 0.02 0.02) = 0.019% HA ALA 91 - QB ALA 11 16.50 +/- 4.56 0.085% * 1.4774% (0.34 0.02 0.02) = 0.017% HA2 GLY 114 - QB ALA 11 23.88 +/- 7.91 0.048% * 2.4685% (0.57 0.02 0.02) = 0.016% HD3 PRO 52 - QB ALA 11 11.83 +/- 1.59 0.101% * 1.0874% (0.25 0.02 0.02) = 0.015% HA PRO 52 - QB ALA 11 13.51 +/- 2.30 0.063% * 1.5827% (0.37 0.02 0.02) = 0.014% HD3 PRO 59 - QB ALA 103 10.34 +/- 2.58 0.440% * 0.1979% (0.05 0.02 0.02) = 0.012% HA SER 85 - QB ALA 11 18.52 +/- 4.85 0.055% * 1.5827% (0.37 0.02 0.02) = 0.012% HA GLU- 56 - QB ALA 11 17.18 +/- 3.62 0.022% * 2.5864% (0.60 0.02 0.02) = 0.008% HA THR 106 - QB ALA 11 14.81 +/- 3.78 0.094% * 0.5164% (0.12 0.02 0.02) = 0.007% HA GLU- 54 - QB ALA 11 15.30 +/- 3.32 0.078% * 0.5810% (0.13 0.02 0.02) = 0.006% HA PRO 59 - QB ALA 103 12.13 +/- 2.56 0.161% * 0.2241% (0.05 0.02 0.02) = 0.005% HA SER 49 - QB ALA 11 15.56 +/- 3.49 0.060% * 0.5164% (0.12 0.02 0.02) = 0.004% HA LYS+ 108 - QB ALA 103 11.90 +/- 1.65 0.116% * 0.2369% (0.05 0.02 0.02) = 0.004% HA VAL 65 - QB ALA 103 12.62 +/- 2.22 0.118% * 0.2241% (0.05 0.02 0.02) = 0.004% HA ALA 91 - QB ALA 103 13.51 +/- 1.93 0.063% * 0.1847% (0.04 0.02 0.02) = 0.002% HA PRO 59 - QB ALA 11 20.08 +/- 3.72 0.006% * 1.7925% (0.41 0.02 0.02) = 0.002% HA ARG+ 84 - QB ALA 103 13.99 +/- 2.04 0.047% * 0.2369% (0.05 0.02 0.02) = 0.002% HD3 PRO 59 - QB ALA 11 18.45 +/- 3.30 0.007% * 1.5827% (0.37 0.02 0.02) = 0.002% HA VAL 65 - QB ALA 11 19.50 +/- 3.27 0.006% * 1.7925% (0.41 0.02 0.02) = 0.001% HA SER 85 - QB ALA 103 15.72 +/- 2.11 0.025% * 0.1979% (0.05 0.02 0.02) = 0.001% HA HIS+ 8 - QB ALA 103 17.23 +/- 3.84 0.034% * 0.1007% (0.02 0.02 0.02) = 0.000% HA HIS+ 4 - QB ALA 103 19.72 +/- 3.57 0.009% * 0.2830% (0.07 0.02 0.02) = 0.000% HA2 GLY 114 - QB ALA 103 21.75 +/- 4.04 0.005% * 0.3086% (0.07 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.06 A, kept. Peak 588 (4.13, 4.13, 60.97 ppm): 1 diagonal assignment: HB2 SER 88 - HB2 SER 88 (0.47) kept Peak 608 (1.38, 4.28, 61.15 ppm): 10 chemical-shift based assignments, quality = 0.061, support = 0.0197, residual support = 0.0197: QG2 THR 39 - HA PRO 59 17.01 +/- 3.71 22.041% * 15.3765% (0.08 0.02 0.02) = 33.034% kept QB ALA 91 - HA PRO 59 16.00 +/- 4.60 31.067% * 9.4096% (0.05 0.02 0.02) = 28.493% kept HG LEU 74 - HA PRO 59 15.58 +/- 1.57 21.663% * 7.5946% (0.04 0.02 0.02) = 16.036% kept HB2 LYS+ 20 - HA PRO 59 21.33 +/- 4.35 4.153% * 14.9719% (0.08 0.02 0.02) = 6.060% kept HB3 LYS+ 20 - HA PRO 59 21.54 +/- 4.19 3.656% * 14.9719% (0.08 0.02 0.02) = 5.335% kept HD3 LYS+ 20 - HA PRO 59 21.60 +/- 5.07 6.935% * 7.5514% (0.04 0.02 0.02) = 5.104% kept HG13 ILE 19 - HA PRO 59 20.08 +/- 3.91 5.064% * 5.8225% (0.03 0.02 0.02) = 2.874% kept HB2 LYS+ 120 - HA PRO 59 44.08 +/-12.98 1.111% * 15.2066% (0.08 0.02 0.02) = 1.646% kept HG3 LYS+ 20 - HA PRO 59 22.11 +/- 4.57 3.541% * 2.7169% (0.01 0.02 0.02) = 0.938% HG3 ARG+ 22 - HA PRO 59 27.55 +/- 5.24 0.770% * 6.3779% (0.03 0.02 0.02) = 0.479% Distance limit 4.86 A violated in 19 structures by 6.62 A, eliminated. Peak unassigned. Peak 610 (1.40, 4.20, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 614 (1.36, 1.36, 19.50 ppm): 1 diagonal assignment: QB ALA 11 - QB ALA 11 (0.20) kept Peak 637 (0.96, 0.96, 19.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 641 (0.83, 4.13, 61.02 ppm): 16 chemical-shift based assignments, quality = 0.395, support = 0.0194, residual support = 0.0194: QD2 LEU 90 - HB2 SER 88 6.67 +/- 2.02 79.923% * 5.9340% (0.39 0.02 0.02) = 82.005% kept QG1 VAL 94 - HB2 SER 88 14.41 +/- 2.09 2.587% * 9.0314% (0.60 0.02 0.02) = 4.040% kept QG1 VAL 13 - HB2 SER 88 18.45 +/- 4.56 2.108% * 9.7619% (0.65 0.02 0.02) = 3.558% kept QB ALA 93 - HB2 SER 88 11.04 +/- 1.34 8.640% * 1.9362% (0.13 0.02 0.02) = 2.893% kept QG2 VAL 13 - HB2 SER 88 19.33 +/- 4.96 2.289% * 6.3290% (0.42 0.02 0.02) = 2.505% kept QD1 ILE 29 - HB2 SER 88 25.28 +/- 6.53 1.181% * 9.4418% (0.62 0.02 0.02) = 1.927% kept QD2 LEU 17 - HB2 SER 88 16.80 +/- 3.08 0.785% * 7.1043% (0.47 0.02 0.02) = 0.965% QD2 LEU 67 - HB2 SER 88 16.98 +/- 3.06 0.941% * 3.3373% (0.22 0.02 0.02) = 0.543% HG3 LYS+ 111 - HB2 SER 88 31.95 +/- 7.53 0.495% * 4.7622% (0.31 0.02 0.02) = 0.407% QD1 ILE 100 - HB2 SER 88 23.30 +/- 3.32 0.250% * 8.8437% (0.58 0.02 0.02) = 0.382% HG2 LYS+ 113 - HB2 SER 88 35.93 +/- 8.30 0.157% * 9.4418% (0.62 0.02 0.02) = 0.256% HG LEU 74 - HB2 SER 88 18.18 +/- 1.91 0.375% * 3.6231% (0.24 0.02 0.02) = 0.235% HG3 LYS+ 113 - HB2 SER 88 35.53 +/- 8.24 0.161% * 8.1719% (0.54 0.02 0.02) = 0.227% HB ILE 101 - HB2 SER 88 23.11 +/- 2.73 0.095% * 2.7202% (0.18 0.02 0.02) = 0.044% HG2 LYS+ 117 - HB2 SER 88 43.85 +/- 9.15 0.007% * 5.5390% (0.37 0.02 0.02) = 0.007% HG3 LYS+ 117 - HB2 SER 88 43.58 +/- 9.29 0.008% * 4.0221% (0.27 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 11 structures by 1.21 A, eliminated. Peak unassigned. Peak 652 (0.55, 0.94, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 660 (9.67, 4.27, 60.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 673 (8.47, 1.37, 18.81 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 2.89, residual support = 8.67: HN GLY 92 - QB ALA 91 2.31 +/- 0.49 99.760% * 97.3410% (0.87 2.89 8.67) = 99.999% kept HN LEU 74 - QB ALA 91 9.24 +/- 2.34 0.146% * 0.2121% (0.27 0.02 0.02) = 0.000% HN GLU- 18 - QB ALA 91 11.71 +/- 2.09 0.028% * 0.5741% (0.74 0.02 0.02) = 0.000% HN GLU- 107 - QB ALA 91 17.62 +/- 3.92 0.015% * 0.5741% (0.74 0.02 0.02) = 0.000% HN GLU- 10 - QB ALA 91 18.23 +/- 5.08 0.014% * 0.4446% (0.57 0.02 0.02) = 0.000% HN LYS+ 113 - QB ALA 37 31.19 +/-11.27 0.019% * 0.0310% (0.04 0.02 0.02) = 0.000% HN GLU- 18 - QB ALA 42 13.49 +/- 2.27 0.005% * 0.0366% (0.05 0.02 0.02) = 0.000% HN GLY 92 - QB ALA 42 17.03 +/- 3.61 0.003% * 0.0430% (0.06 0.02 0.02) = 0.000% HN LYS+ 113 - QB ALA 91 26.64 +/- 4.28 0.000% * 0.4721% (0.61 0.02 0.02) = 0.000% HN GLU- 18 - QB ALA 37 16.47 +/- 2.75 0.002% * 0.0377% (0.05 0.02 0.02) = 0.000% HN GLU- 10 - QB ALA 42 21.74 +/- 5.36 0.002% * 0.0284% (0.04 0.02 0.02) = 0.000% HN GLY 92 - QB ALA 37 20.34 +/- 4.54 0.001% * 0.0442% (0.06 0.02 0.02) = 0.000% HN LYS+ 113 - QB ALA 42 29.35 +/- 8.99 0.001% * 0.0301% (0.04 0.02 0.02) = 0.000% HN GLU- 10 - QB ALA 37 24.04 +/- 6.84 0.001% * 0.0292% (0.04 0.02 0.02) = 0.000% HN LEU 74 - QB ALA 42 17.06 +/- 2.11 0.001% * 0.0135% (0.02 0.02 0.02) = 0.000% HN GLU- 107 - QB ALA 42 22.57 +/- 4.44 0.000% * 0.0366% (0.05 0.02 0.02) = 0.000% HN LEU 74 - QB ALA 37 20.55 +/- 3.44 0.000% * 0.0139% (0.02 0.02 0.02) = 0.000% HN GLU- 107 - QB ALA 37 25.50 +/- 5.52 0.000% * 0.0377% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 674 (8.29, 1.37, 18.89 ppm): 9 chemical-shift based assignments, quality = 0.888, support = 3.23, residual support = 8.05: O HN ALA 91 - QB ALA 91 2.61 +/- 0.31 97.557% * 97.1843% (0.89 3.23 8.05) = 99.994% kept HN ASN 89 - QB ALA 91 6.53 +/- 1.01 1.058% * 0.3690% (0.54 0.02 0.02) = 0.004% HN ASN 76 - QB ALA 91 11.64 +/- 3.73 1.164% * 0.1006% (0.15 0.02 0.02) = 0.001% HN LEU 9 - QB ALA 91 19.38 +/- 5.34 0.092% * 0.6461% (0.95 0.02 0.02) = 0.001% HN HIS+ 7 - QB ALA 91 21.08 +/- 5.39 0.051% * 0.1451% (0.21 0.02 0.02) = 0.000% HN HIS+ 8 - QB ALA 91 20.02 +/- 5.32 0.011% * 0.5846% (0.86 0.02 0.02) = 0.000% HN ASP- 28 - QB ALA 91 19.95 +/- 5.00 0.011% * 0.6017% (0.89 0.02 0.02) = 0.000% HN GLN 16 - QB ALA 91 12.62 +/- 3.12 0.051% * 0.1006% (0.15 0.02 0.02) = 0.000% HN VAL 99 - QB ALA 91 14.82 +/- 1.69 0.005% * 0.2680% (0.40 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 675 (7.77, 1.43, 18.94 ppm): 7 chemical-shift based assignments, quality = 0.429, support = 1.95, residual support = 8.53: O HN ALA 37 - QB ALA 37 2.51 +/- 0.35 99.938% * 96.4509% (0.43 1.95 8.53) = 100.000% kept HN THR 46 - QB ALA 37 10.94 +/- 2.13 0.057% * 0.4631% (0.20 0.02 0.02) = 0.000% HE21 GLN 16 - QB ALA 37 18.68 +/- 3.49 0.002% * 0.4328% (0.19 0.02 0.02) = 0.000% HE22 GLN 16 - QB ALA 37 18.61 +/- 3.25 0.002% * 0.3481% (0.15 0.02 0.02) = 0.000% HN VAL 87 - QB ALA 37 28.00 +/- 5.33 0.000% * 0.4209% (0.18 0.02 0.02) = 0.000% HN SER 124 - QB ALA 37 49.73 +/-13.69 0.000% * 0.9881% (0.43 0.02 0.02) = 0.000% HN VAL 125 - QB ALA 37 51.79 +/-13.85 0.000% * 0.8961% (0.39 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 676 (4.42, 4.26, 60.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 677 (4.39, 1.43, 18.95 ppm): 13 chemical-shift based assignments, quality = 0.395, support = 1.57, residual support = 8.53: O T HA ALA 37 - QB ALA 37 2.13 +/- 0.02 98.153% * 98.3733% (0.39 10.00 1.57 8.53) = 99.998% kept HA THR 38 - QB ALA 37 4.18 +/- 0.25 1.840% * 0.0905% (0.29 1.00 0.02 1.71) = 0.002% T HD3 PRO 52 - QB ALA 37 18.37 +/- 2.83 0.000% * 0.5736% (0.18 10.00 0.02 0.02) = 0.000% HA ASN 57 - QB ALA 37 19.66 +/- 4.10 0.001% * 0.1315% (0.42 1.00 0.02 0.02) = 0.000% HA TRP 51 - QB ALA 37 17.55 +/- 2.46 0.000% * 0.1628% (0.51 1.00 0.02 0.02) = 0.000% HA VAL 73 - QB ALA 37 20.61 +/- 4.08 0.000% * 0.1684% (0.53 1.00 0.02 0.02) = 0.000% HA THR 24 - QB ALA 37 20.22 +/- 4.28 0.001% * 0.0478% (0.15 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - QB ALA 37 20.08 +/- 4.06 0.001% * 0.0429% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 60 - QB ALA 37 18.90 +/- 2.60 0.000% * 0.1113% (0.35 1.00 0.02 0.02) = 0.000% HA LYS+ 117 - QB ALA 37 37.87 +/-12.72 0.001% * 0.0301% (0.10 1.00 0.02 0.02) = 0.000% HA2 GLY 26 - QB ALA 37 18.75 +/- 3.32 0.001% * 0.0429% (0.14 1.00 0.02 0.02) = 0.000% HB3 HIS+ 4 - QB ALA 37 27.97 +/- 7.34 0.000% * 0.0587% (0.19 1.00 0.02 0.02) = 0.000% HA SER 88 - QB ALA 37 27.05 +/- 5.57 0.000% * 0.1661% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 678 (4.26, 4.25, 60.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 679 (4.24, 1.37, 18.84 ppm): 19 chemical-shift based assignments, quality = 0.549, support = 0.0195, residual support = 0.0195: HA VAL 73 - QB ALA 91 9.12 +/- 2.48 22.936% * 4.2259% (0.43 0.02 0.02) = 21.607% kept HA PRO 59 - QB ALA 91 16.00 +/- 4.60 7.791% * 8.6376% (0.88 0.02 0.02) = 15.002% kept HA GLU- 56 - QB ALA 91 13.75 +/- 4.41 9.586% * 4.6881% (0.48 0.02 0.02) = 10.018% kept HD3 PRO 52 - QB ALA 91 10.11 +/- 1.61 9.023% * 4.1444% (0.42 0.02 0.02) = 8.336% kept HA GLU- 75 - QB ALA 91 11.09 +/- 2.76 13.022% * 2.6779% (0.27 0.02 0.02) = 7.774% kept HA SER 49 - QB ALA 91 12.75 +/- 3.32 3.923% * 8.6376% (0.88 0.02 0.02) = 7.554% kept HA GLU- 54 - QB ALA 91 13.85 +/- 3.20 3.466% * 8.8908% (0.90 0.02 0.02) = 6.870% kept HA GLU- 12 - QB ALA 91 15.23 +/- 4.61 5.402% * 3.9595% (0.40 0.02 0.02) = 4.769% kept HB3 SER 49 - QB ALA 91 13.00 +/- 3.60 4.646% * 4.3180% (0.44 0.02 0.02) = 4.473% kept HB3 HIS+ 14 - QB ALA 91 14.29 +/- 4.67 8.288% * 1.6867% (0.17 0.02 0.02) = 3.117% kept HA GLU- 18 - QB ALA 91 12.70 +/- 2.48 2.741% * 3.9595% (0.40 0.02 0.02) = 2.419% kept HA HIS+ 8 - QB ALA 91 19.80 +/- 5.20 1.080% * 9.4406% (0.96 0.02 0.02) = 2.274% kept HA ALA 11 - QB ALA 91 16.67 +/- 4.66 3.103% * 2.4016% (0.24 0.02 0.02) = 1.661% kept HA LYS+ 108 - QB ALA 91 20.44 +/- 4.18 0.795% * 8.3545% (0.85 0.02 0.02) = 1.481% kept HA ALA 42 - QB ALA 91 16.78 +/- 3.98 0.799% * 5.0672% (0.51 0.02 0.02) = 0.902% HA LYS+ 44 - QB ALA 91 15.07 +/- 4.43 2.696% * 1.3865% (0.14 0.02 0.02) = 0.833% HA HIS+ 4 - QB ALA 91 21.89 +/- 5.70 0.331% * 6.9938% (0.71 0.02 0.02) = 0.515% HA LYS+ 110 - QB ALA 91 22.97 +/- 4.10 0.349% * 4.6881% (0.48 0.02 0.02) = 0.364% HA2 GLY 114 - QB ALA 91 29.38 +/- 4.47 0.023% * 5.8417% (0.59 0.02 0.02) = 0.030% Distance limit 4.44 A violated in 15 structures by 1.69 A, eliminated. Peak unassigned. Peak 680 (4.08, 4.26, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 689 (1.46, 4.38, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 690 (1.37, 4.34, 60.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 691 (1.42, 1.42, 19.01 ppm): 1 diagonal assignment: QB ALA 37 - QB ALA 37 (0.47) kept Peak 698 (8.60, 1.56, 18.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 699 (8.00, 1.56, 18.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 700 (7.74, 1.56, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 701 (4.23, 1.56, 18.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 702 (4.03, 1.56, 18.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 705 (1.56, 1.56, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 707 (1.37, 4.22, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 708 (1.16, 1.56, 18.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 710 (1.07, 1.56, 18.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 712 (0.93, 1.56, 18.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 715 (0.39, 3.87, 59.82 ppm): 3 chemical-shift based assignments, quality = 0.174, support = 0.02, residual support = 0.02: T QD1 ILE 48 - HB3 SER 88 18.09 +/- 4.07 63.385% * 87.3717% (0.18 10.00 0.02 0.02) = 95.994% kept HG12 ILE 48 - HB3 SER 88 22.34 +/- 4.84 18.290% * 8.7372% (0.18 1.00 0.02 0.02) = 2.770% kept HG13 ILE 48 - HB3 SER 88 22.30 +/- 4.90 18.325% * 3.8911% (0.08 1.00 0.02 0.02) = 1.236% kept Distance limit 5.43 A violated in 20 structures by 11.31 A, eliminated. Peak unassigned. Peak 716 (8.37, 1.31, 18.21 ppm): 4 chemical-shift based assignments, quality = 0.276, support = 3.35, residual support = 12.3: O HN ALA 103 - QB ALA 103 2.73 +/- 0.26 99.484% * 98.5864% (0.28 3.35 12.26) = 99.997% kept HN GLY 71 - QB ALA 103 9.59 +/- 2.49 0.468% * 0.5906% (0.28 0.02 0.02) = 0.003% HN LYS+ 108 - QB ALA 103 10.75 +/- 1.35 0.033% * 0.5123% (0.24 0.02 0.02) = 0.000% HN GLU- 109 - QB ALA 103 12.50 +/- 2.16 0.016% * 0.3107% (0.15 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 717 (8.23, 3.87, 59.76 ppm): 12 chemical-shift based assignments, quality = 0.13, support = 0.0198, residual support = 0.0198: HN LYS+ 81 - HB3 SER 88 14.65 +/- 2.18 32.227% * 10.9653% (0.15 0.02 0.02) = 39.227% kept HN VAL 94 - HB3 SER 88 14.87 +/- 1.73 25.618% * 7.9095% (0.11 0.02 0.02) = 22.493% kept HN GLU- 12 - HB3 SER 88 23.71 +/- 6.40 7.904% * 9.7904% (0.13 0.02 0.02) = 8.590% kept HN LEU 67 - HB3 SER 88 19.76 +/- 3.82 6.646% * 10.9653% (0.15 0.02 0.02) = 8.089% kept HN SER 49 - HB3 SER 88 22.92 +/- 4.60 4.118% * 12.2267% (0.17 0.02 0.02) = 5.589% kept HN THR 106 - HB3 SER 88 22.82 +/- 6.22 8.877% * 4.1706% (0.06 0.02 0.02) = 4.110% kept HN GLY 58 - HB3 SER 88 23.30 +/- 4.81 3.033% * 11.7996% (0.16 0.02 0.02) = 3.973% kept HN VAL 105 - HB3 SER 88 21.33 +/- 4.80 4.501% * 7.4159% (0.10 0.02 0.02) = 3.705% kept HN ALA 11 - HB3 SER 88 25.33 +/- 6.71 5.314% * 5.4816% (0.07 0.02 0.02) = 3.233% kept HN GLU- 45 - HB3 SER 88 26.07 +/- 4.82 1.337% * 4.5888% (0.06 0.02 0.02) = 0.681% HN MET 118 - HB3 SER 88 43.61 +/- 9.95 0.170% * 11.2867% (0.15 0.02 0.02) = 0.213% HN ASP- 115 - HB3 SER 88 38.30 +/- 8.33 0.256% * 3.3995% (0.05 0.02 0.02) = 0.096% Distance limit 5.50 A violated in 19 structures by 5.57 A, eliminated. Peak unassigned. Peak 718 (8.26, 3.69, 59.69 ppm): 13 chemical-shift based assignments, quality = 0.243, support = 2.41, residual support = 6.82: O HN LYS+ 81 - HA LYS+ 81 2.79 +/- 0.04 97.470% * 89.3049% (0.24 2.41 6.83) = 99.954% kept HN THR 106 - HA LYS+ 81 16.20 +/- 4.54 2.501% * 1.5924% (0.52 0.02 0.02) = 0.046% HN GLU- 12 - HA LYS+ 81 18.72 +/- 5.42 0.008% * 0.9342% (0.31 0.02 0.02) = 0.000% HN ASN 89 - HA LYS+ 81 14.96 +/- 2.85 0.010% * 0.7398% (0.24 0.02 0.02) = 0.000% HN GLN 16 - HA LYS+ 81 16.95 +/- 2.94 0.003% * 1.5232% (0.50 0.02 0.02) = 0.000% HN HIS+ 7 - HA LYS+ 81 26.31 +/- 7.16 0.002% * 1.3782% (0.45 0.02 0.02) = 0.000% HN LEU 67 - HA LYS+ 81 19.91 +/- 3.30 0.002% * 0.7398% (0.24 0.02 0.02) = 0.000% HN GLY 58 - HA LYS+ 81 22.07 +/- 3.81 0.001% * 0.5628% (0.18 0.02 0.02) = 0.000% HN HIS+ 8 - HA LYS+ 81 25.28 +/- 6.53 0.001% * 0.2890% (0.09 0.02 0.02) = 0.000% HN SER 49 - HA LYS+ 81 21.86 +/- 3.78 0.001% * 0.3674% (0.12 0.02 0.02) = 0.000% HN ASP- 115 - HA LYS+ 81 30.50 +/- 6.69 0.000% * 1.6354% (0.54 0.02 0.02) = 0.000% HN ASP- 28 - HA LYS+ 81 26.21 +/- 6.12 0.001% * 0.2546% (0.08 0.02 0.02) = 0.000% HN MET 118 - HA LYS+ 81 35.98 +/- 8.21 0.000% * 0.6784% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 719 (4.53, 1.30, 18.21 ppm): 8 chemical-shift based assignments, quality = 0.0969, support = 2.28, residual support = 9.7: HD3 PRO 52 - QB ALA 103 5.84 +/- 0.83 19.045% * 51.7039% (0.07 4.06 20.60) = 45.403% kept HA LEU 17 - QB ALA 103 6.76 +/- 2.67 25.962% * 24.9937% (0.16 0.82 0.32) = 29.919% kept HA LYS+ 55 - QB ALA 103 7.08 +/- 2.96 33.705% * 8.9977% (0.07 0.72 1.41) = 13.983% kept HA VAL 73 - QB ALA 103 6.58 +/- 1.82 19.891% * 11.6156% (0.07 0.88 0.56) = 10.653% kept HA LYS+ 78 - QB ALA 103 10.94 +/- 2.16 0.575% * 0.9693% (0.26 0.02 0.02) = 0.026% HA THR 79 - QB ALA 103 12.12 +/- 1.95 0.289% * 0.5686% (0.15 0.02 0.02) = 0.008% HB THR 46 - QB ALA 103 13.32 +/- 2.65 0.455% * 0.2505% (0.07 0.02 0.02) = 0.005% HA GLU- 10 - QB ALA 103 14.71 +/- 2.10 0.077% * 0.9008% (0.24 0.02 0.02) = 0.003% Distance limit 4.15 A violated in 3 structures by 0.21 A, kept. Peak 720 (4.50, 4.38, 18.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 721 (4.25, 4.36, 18.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 722 (3.87, 3.87, 59.81 ppm): 1 diagonal assignment: HB3 SER 88 - HB3 SER 88 (0.15) kept Peak 723 (3.76, 1.30, 18.20 ppm): 6 chemical-shift based assignments, quality = 0.199, support = 1.96, residual support = 9.52: T HD3 PRO 104 - QB ALA 103 2.04 +/- 0.75 98.434% * 82.3824% (0.20 10.00 1.96 9.54) = 99.795% kept HD3 PRO 52 - QB ALA 103 5.84 +/- 0.83 0.959% * 17.3414% (0.20 1.00 4.06 20.60) = 0.205% HA ILE 48 - QB ALA 103 9.55 +/- 1.76 0.267% * 0.0967% (0.23 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - QB ALA 103 13.47 +/- 2.65 0.318% * 0.0227% (0.05 1.00 0.02 0.02) = 0.000% HA LEU 43 - QB ALA 103 15.05 +/- 2.58 0.019% * 0.0492% (0.12 1.00 0.02 0.02) = 0.000% HB3 SER 27 - QB ALA 103 17.23 +/- 4.81 0.004% * 0.1076% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 724 (3.70, 3.69, 59.64 ppm): 1 diagonal assignment: HA LYS+ 81 - HA LYS+ 81 (0.18) kept Peak 725 (3.61, 1.31, 18.21 ppm): 4 chemical-shift based assignments, quality = 0.0707, support = 2.12, residual support = 9.67: T HD2 PRO 104 - QB ALA 103 2.43 +/- 0.66 98.281% * 58.2927% (0.07 10.00 2.09 9.54) = 98.865% kept HD3 PRO 52 - QB ALA 103 5.84 +/- 0.83 1.589% * 41.3692% (0.24 1.00 4.06 20.60) = 1.134% kept HA ILE 48 - QB ALA 103 9.55 +/- 1.76 0.126% * 0.1963% (0.23 1.00 0.02 0.02) = 0.000% HD2 PRO 112 - QB ALA 103 17.61 +/- 2.99 0.004% * 0.1418% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 726 (2.05, 3.87, 59.76 ppm): 14 chemical-shift based assignments, quality = 0.164, support = 1.93, residual support = 8.74: T HG3 PRO 86 - HB3 SER 88 4.92 +/- 0.35 90.890% * 98.8735% (0.16 10.00 1.93 8.74) = 99.992% kept HB3 GLU- 107 - HB3 SER 88 24.51 +/- 7.81 4.244% * 0.0657% (0.11 1.00 0.02 0.02) = 0.003% HB3 LYS+ 110 - HB3 SER 88 29.71 +/- 8.50 3.227% * 0.0827% (0.13 1.00 0.02 0.02) = 0.003% HB3 GLU- 10 - HB3 SER 88 25.66 +/- 7.04 1.413% * 0.1082% (0.17 1.00 0.02 0.02) = 0.002% T HD3 PRO 52 - HB3 SER 88 19.05 +/- 2.43 0.034% * 0.4152% (0.07 10.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 SER 88 18.01 +/- 3.42 0.095% * 0.0764% (0.12 1.00 0.02 0.02) = 0.000% HB VAL 62 - HB3 SER 88 22.97 +/- 5.02 0.021% * 0.0999% (0.16 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HB3 SER 88 26.06 +/- 4.78 0.008% * 0.1080% (0.17 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HB3 SER 88 20.98 +/- 2.68 0.018% * 0.0445% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HB3 SER 88 25.64 +/- 4.78 0.008% * 0.0485% (0.08 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HB3 SER 88 26.50 +/- 5.95 0.015% * 0.0270% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HB3 SER 88 32.66 +/- 7.98 0.016% * 0.0146% (0.02 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HB3 SER 88 33.62 +/- 7.87 0.009% * 0.0190% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 120 - HB3 SER 88 48.72 +/-11.91 0.001% * 0.0167% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 727 (1.78, 1.29, 59.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 728 (1.67, 3.69, 59.64 ppm): 12 chemical-shift based assignments, quality = 0.207, support = 1.27, residual support = 4.22: HG3 ARG+ 84 - HA LYS+ 81 3.37 +/- 1.25 98.958% * 78.1706% (0.21 1.00 1.27 4.22) = 99.978% kept HB VAL 99 - HA LYS+ 81 18.15 +/- 4.23 0.448% * 1.9571% (0.33 1.00 0.02 0.02) = 0.011% HB3 MET 97 - HA LYS+ 81 17.63 +/- 5.37 0.374% * 0.7232% (0.12 1.00 0.02 0.02) = 0.003% T HD3 PRO 52 - HA LYS+ 81 15.73 +/- 2.20 0.054% * 4.3043% (0.07 10.00 0.02 0.02) = 0.003% HD3 LYS+ 55 - HA LYS+ 81 18.69 +/- 4.42 0.058% * 1.9571% (0.33 1.00 0.02 0.02) = 0.001% HB2 GLU- 18 - HA LYS+ 81 18.16 +/- 3.05 0.028% * 2.3430% (0.39 1.00 0.02 0.02) = 0.001% HD3 LYS+ 66 - HA LYS+ 81 18.63 +/- 4.05 0.034% * 1.9571% (0.33 1.00 0.02 0.02) = 0.001% HG2 LYS+ 66 - HA LYS+ 81 18.87 +/- 3.50 0.021% * 2.2164% (0.37 1.00 0.02 0.02) = 0.001% HB3 GLU- 18 - HA LYS+ 81 19.02 +/- 3.11 0.017% * 2.3378% (0.39 1.00 0.02 0.02) = 0.001% HB2 HIS+ 8 - HA LYS+ 81 24.83 +/- 6.51 0.005% * 1.2327% (0.21 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HA LYS+ 81 26.33 +/- 4.92 0.002% * 0.5842% (0.10 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HA LYS+ 81 55.64 +/-12.01 0.000% * 2.2164% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 731 (1.60, 1.33, 59.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 733 (1.32, 3.69, 59.61 ppm): 6 chemical-shift based assignments, quality = 0.25, support = 0.02, residual support = 0.02: QB ALA 103 - HA LYS+ 81 13.70 +/- 2.18 29.837% * 32.0970% (0.33 0.02 0.02) = 47.349% kept HG LEU 74 - HA LYS+ 81 13.80 +/- 1.94 28.783% * 21.5065% (0.22 0.02 0.02) = 30.605% kept QB ALA 11 - HA LYS+ 81 16.54 +/- 4.24 17.487% * 12.1539% (0.12 0.02 0.02) = 10.508% kept HB2 LEU 17 - HA LYS+ 81 15.62 +/- 2.34 14.110% * 7.2097% (0.07 0.02 0.02) = 5.030% kept QG2 THR 46 - HA LYS+ 81 21.07 +/- 3.68 4.811% * 17.0377% (0.17 0.02 0.02) = 4.052% kept HB2 LYS+ 55 - HA LYS+ 81 19.02 +/- 3.51 4.972% * 9.9951% (0.10 0.02 0.02) = 2.457% kept Distance limit 5.38 A violated in 20 structures by 5.44 A, eliminated. Peak unassigned. Peak 734 (1.31, 1.31, 18.21 ppm): 1 diagonal assignment: QB ALA 103 - QB ALA 103 (0.28) kept Peak 746 (8.91, 0.71, 17.81 ppm): 6 chemical-shift based assignments, quality = 0.415, support = 4.48, residual support = 22.3: HN GLN 102 - QG2 ILE 101 3.60 +/- 0.74 99.790% * 99.4187% (0.41 4.48 22.34) = 100.000% kept HN GLN 102 - HG3 LYS+ 66 13.82 +/- 2.42 0.089% * 0.3280% (0.31 0.02 0.02) = 0.000% HN PHE 21 - QG2 ILE 101 13.51 +/- 1.68 0.076% * 0.0821% (0.08 0.02 0.02) = 0.000% HN PHE 21 - HG3 LYS+ 66 18.03 +/- 3.71 0.026% * 0.0607% (0.06 0.02 0.02) = 0.000% HN ASP- 36 - HG3 LYS+ 66 20.62 +/- 3.38 0.011% * 0.0469% (0.04 0.02 0.02) = 0.000% HN ASP- 36 - QG2 ILE 101 19.95 +/- 2.64 0.008% * 0.0635% (0.06 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 747 (8.83, 0.68, 17.95 ppm): 3 chemical-shift based assignments, quality = 0.188, support = 0.02, residual support = 0.02: HN ASN 57 - QG2 ILE 101 11.11 +/- 2.54 64.529% * 29.7081% (0.18 0.02 0.02) = 60.699% kept HN LYS+ 32 - QG2 ILE 101 14.75 +/- 2.02 19.177% * 33.2733% (0.20 0.02 0.02) = 20.204% kept HN LYS+ 60 - QG2 ILE 101 14.45 +/- 2.53 16.293% * 37.0186% (0.22 0.02 0.02) = 19.097% kept Distance limit 4.89 A violated in 19 structures by 5.24 A, eliminated. Peak unassigned. Peak 748 (8.75, 0.86, 17.86 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 3.04, residual support = 7.7: HN ILE 101 - QG2 ILE 100 4.20 +/- 0.25 99.366% * 98.1369% (0.67 3.04 7.70) = 99.996% kept HN PHE 34 - QG2 ILE 100 18.49 +/- 4.49 0.450% * 0.5458% (0.57 0.02 0.02) = 0.003% HN GLU- 56 - QG2 ILE 100 14.50 +/- 2.99 0.138% * 0.6126% (0.64 0.02 0.02) = 0.001% HN VAL 62 - QG2 ILE 100 18.00 +/- 3.36 0.045% * 0.7047% (0.73 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 749 (8.39, 0.68, 17.95 ppm): 3 chemical-shift based assignments, quality = 0.0916, support = 0.02, residual support = 0.225: HN ALA 103 - QG2 ILE 101 5.66 +/- 1.04 82.154% * 38.7254% (0.09 0.02 0.27) = 82.014% kept HN GLY 71 - QG2 ILE 101 10.12 +/- 2.77 15.539% * 42.0441% (0.10 0.02 0.02) = 16.842% kept HN LYS+ 108 - QG2 ILE 101 12.32 +/- 2.68 2.307% * 19.2305% (0.05 0.02 0.02) = 1.144% kept Distance limit 5.09 A violated in 8 structures by 0.58 A, eliminated. Peak unassigned. Peak 750 (8.09, 4.37, 59.12 ppm): 9 chemical-shift based assignments, quality = 0.0937, support = 3.56, residual support = 14.6: O HN SER 88 - HA SER 88 2.76 +/- 0.24 99.926% * 92.4106% (0.09 3.56 14.55) = 99.999% kept HN LYS+ 110 - HA SER 88 29.51 +/- 8.05 0.071% * 1.2222% (0.22 0.02 0.02) = 0.001% HN GLY 26 - HA SER 88 31.94 +/- 9.29 0.002% * 0.3331% (0.06 0.02 0.02) = 0.000% HE22 GLN 16 - HA SER 88 20.50 +/- 2.64 0.001% * 0.6560% (0.12 0.02 0.02) = 0.000% HN HIS+ 5 - HA SER 88 32.30 +/- 7.62 0.000% * 0.6919% (0.12 0.02 0.02) = 0.000% HN HIS+ 3 - HA SER 88 31.82 +/- 8.60 0.000% * 0.9529% (0.17 0.02 0.02) = 0.000% HN GLY 2 - HA SER 88 33.17 +/- 9.59 0.000% * 0.9529% (0.17 0.02 0.02) = 0.000% HN CYS 121 - HA SER 88 50.39 +/-12.95 0.000% * 1.1561% (0.21 0.02 0.02) = 0.000% HN VAL 122 - HA SER 88 52.78 +/-13.07 0.000% * 1.6243% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 751 (7.97, 0.67, 17.97 ppm): 3 chemical-shift based assignments, quality = 0.185, support = 1.74, residual support = 9.18: HE22 GLN 16 - QG2 ILE 101 4.90 +/- 1.61 81.955% * 95.2391% (0.19 1.75 9.27) = 99.084% kept HN LYS+ 72 - QG2 ILE 101 9.13 +/- 2.62 17.844% * 4.0355% (0.12 0.12 0.02) = 0.914% HN LEU 43 - QG2 ILE 101 16.87 +/- 2.52 0.201% * 0.7253% (0.12 0.02 0.02) = 0.002% Distance limit 5.32 A violated in 4 structures by 0.49 A, kept. Peak 752 (6.96, 4.28, 59.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 753 (4.98, 0.68, 17.96 ppm): 2 chemical-shift based assignments, quality = 0.133, support = 0.02, residual support = 0.02: HA ILE 68 - QG2 ILE 101 8.37 +/- 1.13 96.686% * 73.1495% (0.13 0.02 0.02) = 98.758% kept HA PHE 34 - QG2 ILE 101 16.32 +/- 2.03 3.314% * 26.8505% (0.05 0.02 0.02) = 1.242% kept Distance limit 4.77 A violated in 20 structures by 3.55 A, eliminated. Peak unassigned. Peak 754 (4.95, 0.71, 17.82 ppm): 2 chemical-shift based assignments, quality = 0.0824, support = 0.0199, residual support = 0.531: HA HIS+ 98 - QG2 ILE 101 6.36 +/- 1.27 99.323% * 62.0648% (0.08 0.02 0.53) = 99.585% kept HA HIS+ 98 - HG3 LYS+ 66 16.10 +/- 2.30 0.677% * 37.9352% (0.05 0.02 0.02) = 0.415% Distance limit 5.10 A violated in 11 structures by 1.30 A, eliminated. Peak unassigned. Peak 756 (4.54, 4.39, 59.28 ppm): 7 chemical-shift based assignments, quality = 0.568, support = 0.02, residual support = 0.02: HA THR 79 - HA SER 88 16.15 +/- 4.24 23.149% * 15.4399% (0.87 1.00 0.02 0.02) = 28.896% kept T HD3 PRO 52 - HA SER 88 19.55 +/- 2.26 9.187% * 38.8516% (0.22 10.00 0.02 0.02) = 28.858% kept HA LYS+ 78 - HA SER 88 17.76 +/- 5.75 17.798% * 8.2874% (0.47 1.00 0.02 0.02) = 11.925% kept HA LEU 17 - HA SER 88 20.32 +/- 3.09 8.860% * 15.6124% (0.88 1.00 0.02 0.02) = 11.183% kept HA GLU- 10 - HA SER 88 26.12 +/- 6.38 7.820% * 14.5407% (0.82 1.00 0.02 0.02) = 9.193% kept HA LYS+ 72 - HA SER 88 17.64 +/- 4.17 20.731% * 3.9277% (0.22 1.00 0.02 0.02) = 6.583% kept HA VAL 73 - HA SER 88 17.23 +/- 2.82 12.455% * 3.3403% (0.19 1.00 0.02 0.02) = 3.364% kept Distance limit 5.39 A violated in 19 structures by 6.25 A, eliminated. Peak unassigned. Peak 757 (4.47, 0.86, 17.88 ppm): 12 chemical-shift based assignments, quality = 0.601, support = 1.85, residual support = 13.4: O HA ILE 100 - QG2 ILE 100 3.12 +/- 0.25 68.928% * 19.8796% (0.64 1.00 1.92 14.47) = 80.380% kept HA VAL 99 - QG2 ILE 100 4.00 +/- 0.39 18.178% * 9.5776% (0.31 1.00 1.88 10.55) = 10.213% kept HA ILE 101 - QG2 ILE 100 4.27 +/- 0.34 12.197% * 12.8719% (0.61 1.00 1.31 7.70) = 9.210% kept T HD3 PRO 52 - QG2 ILE 100 10.51 +/- 0.95 0.058% * 56.2922% (0.24 10.00 1.46 0.02) = 0.193% HA SER 77 - QG2 ILE 100 11.88 +/- 3.57 0.355% * 0.0837% (0.26 1.00 0.02 0.02) = 0.002% HA ALA 103 - QG2 ILE 100 9.56 +/- 0.76 0.098% * 0.2505% (0.77 1.00 0.02 0.02) = 0.001% HA ASN 76 - QG2 ILE 100 11.71 +/- 2.85 0.099% * 0.1646% (0.51 1.00 0.02 0.02) = 0.001% HA VAL 73 - QG2 ILE 100 11.74 +/- 1.52 0.035% * 0.1556% (0.48 1.00 0.02 0.02) = 0.000% HA GLU- 50 - QG2 ILE 100 12.94 +/- 2.16 0.032% * 0.1428% (0.44 1.00 0.02 0.02) = 0.000% HA LYS+ 32 - QG2 ILE 100 17.16 +/- 3.91 0.019% * 0.2433% (0.75 1.00 0.02 0.02) = 0.000% HA PRO 86 - QG2 ILE 100 21.43 +/- 2.84 0.001% * 0.2266% (0.70 1.00 0.02 0.02) = 0.000% HA CYS 123 - QG2 ILE 100 36.66 +/- 8.07 0.000% * 0.1115% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 758 (4.38, 4.37, 59.27 ppm): 1 diagonal assignment: HA SER 88 - HA SER 88 (0.41) kept Peak 759 (4.24, 0.71, 17.84 ppm): 38 chemical-shift based assignments, quality = 0.223, support = 2.35, residual support = 16.2: HD3 PRO 52 - QG2 ILE 101 5.19 +/- 1.07 23.256% * 44.5594% (0.22 3.00 22.38) = 71.336% kept HA GLU- 75 - QG2 ILE 101 6.84 +/- 2.58 18.552% * 10.8427% (0.19 0.83 1.50) = 13.847% kept HA VAL 73 - QG2 ILE 101 6.98 +/- 1.65 10.895% * 10.4268% (0.24 0.66 0.11) = 7.820% kept HA GLU- 54 - QG2 ILE 101 7.61 +/- 2.39 9.601% * 5.1935% (0.43 0.18 0.02) = 3.432% kept HD3 PRO 52 - HG3 LYS+ 66 7.44 +/- 0.94 2.316% * 17.2350% (0.19 1.32 0.17) = 2.748% kept HA GLU- 56 - HG3 LYS+ 66 7.23 +/- 2.61 16.547% * 0.3700% (0.28 0.02 0.02) = 0.421% HA GLU- 54 - HG3 LYS+ 66 8.24 +/- 2.49 2.223% * 0.5096% (0.38 0.02 0.02) = 0.078% HA GLU- 12 - QG2 ILE 101 9.45 +/- 3.15 5.116% * 0.2139% (0.16 0.02 0.02) = 0.075% HA GLU- 75 - HG3 LYS+ 66 12.65 +/- 3.55 3.434% * 0.2290% (0.17 0.02 0.02) = 0.054% HA SER 49 - HG3 LYS+ 66 9.46 +/- 1.65 0.992% * 0.4885% (0.36 0.02 0.02) = 0.033% HA PRO 59 - HG3 LYS+ 66 10.39 +/- 2.16 0.706% * 0.5887% (0.44 0.02 0.02) = 0.029% HA GLU- 18 - QG2 ILE 101 8.37 +/- 1.05 1.079% * 0.3646% (0.27 0.02 0.02) = 0.027% HA LYS+ 108 - QG2 ILE 101 13.29 +/- 3.46 0.338% * 0.6555% (0.49 0.02 0.02) = 0.015% HA GLU- 56 - QG2 ILE 101 10.62 +/- 2.14 0.355% * 0.4203% (0.31 0.02 0.02) = 0.010% HB3 SER 49 - HG3 LYS+ 66 10.38 +/- 1.96 0.684% * 0.2081% (0.16 0.02 0.02) = 0.010% HB3 SER 49 - QG2 ILE 101 10.68 +/- 2.02 0.573% * 0.2364% (0.18 0.02 0.02) = 0.009% HA SER 49 - QG2 ILE 101 10.81 +/- 1.56 0.233% * 0.5549% (0.41 0.02 0.02) = 0.009% HA VAL 73 - HG3 LYS+ 66 10.01 +/- 1.96 0.455% * 0.2780% (0.21 0.02 0.02) = 0.009% HA ALA 11 - QG2 ILE 101 10.65 +/- 2.90 0.956% * 0.1214% (0.09 0.02 0.02) = 0.008% HA HIS+ 8 - QG2 ILE 101 14.90 +/- 3.71 0.143% * 0.6397% (0.48 0.02 0.02) = 0.006% HA GLU- 18 - HG3 LYS+ 66 12.00 +/- 2.60 0.282% * 0.3210% (0.24 0.02 0.02) = 0.006% HA LYS+ 44 - HG3 LYS+ 66 12.21 +/- 2.45 0.630% * 0.0839% (0.06 0.02 0.02) = 0.004% HA LYS+ 110 - QG2 ILE 101 15.95 +/- 3.42 0.193% * 0.2601% (0.19 0.02 0.02) = 0.003% HA PRO 59 - QG2 ILE 101 14.26 +/- 2.47 0.049% * 0.6687% (0.50 0.02 0.02) = 0.002% HA HIS+ 4 - QG2 ILE 101 17.54 +/- 4.13 0.046% * 0.5788% (0.43 0.02 0.02) = 0.002% HA ALA 42 - HG3 LYS+ 66 14.11 +/- 2.49 0.103% * 0.2508% (0.19 0.02 0.02) = 0.002% HA LYS+ 44 - QG2 ILE 101 14.28 +/- 2.97 0.101% * 0.0952% (0.07 0.02 0.02) = 0.001% HA ALA 42 - QG2 ILE 101 16.54 +/- 2.50 0.023% * 0.2849% (0.21 0.02 0.02) = 0.000% HA2 GLY 114 - QG2 ILE 101 22.00 +/- 4.77 0.012% * 0.5032% (0.37 0.02 0.02) = 0.000% HA ARG+ 84 - QG2 ILE 101 14.13 +/- 1.93 0.044% * 0.1069% (0.08 0.02 0.02) = 0.000% HA GLU- 12 - HG3 LYS+ 66 18.06 +/- 2.82 0.019% * 0.1883% (0.14 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 LYS+ 66 21.87 +/- 4.40 0.006% * 0.5771% (0.43 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 LYS+ 66 17.78 +/- 3.14 0.024% * 0.0941% (0.07 0.02 0.02) = 0.000% HA HIS+ 8 - HG3 LYS+ 66 23.67 +/- 3.41 0.003% * 0.5631% (0.42 0.02 0.02) = 0.000% HA ALA 11 - HG3 LYS+ 66 19.64 +/- 2.26 0.007% * 0.1068% (0.08 0.02 0.02) = 0.000% HA HIS+ 4 - HG3 LYS+ 66 26.78 +/- 3.74 0.001% * 0.5096% (0.38 0.02 0.02) = 0.000% HA LYS+ 110 - HG3 LYS+ 66 25.27 +/- 4.96 0.003% * 0.2290% (0.17 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 LYS+ 66 32.38 +/- 6.75 0.000% * 0.4430% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 760 (4.15, 0.67, 17.97 ppm): 5 chemical-shift based assignments, quality = 0.095, support = 3.0, residual support = 22.4: T HD3 PRO 52 - QG2 ILE 101 5.19 +/- 1.07 85.721% * 98.7619% (0.10 10.00 3.00 22.38) = 99.974% kept HA2 GLY 71 - QG2 ILE 101 10.68 +/- 2.84 12.706% * 0.1221% (0.12 1.00 0.02 0.02) = 0.018% T HA LYS+ 44 - QG2 ILE 101 14.28 +/- 2.97 0.695% * 0.8651% (0.08 10.00 0.02 0.02) = 0.007% HD2 PRO 59 - QG2 ILE 101 12.71 +/- 2.36 0.832% * 0.0828% (0.08 1.00 0.02 0.02) = 0.001% HB2 SER 88 - QG2 ILE 101 19.22 +/- 2.37 0.046% * 0.1681% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 3 structures by 0.29 A, kept. Peak 761 (4.13, 4.34, 17.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 762 (4.05, 3.84, 17.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 763 (3.99, 3.81, 59.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 764 (3.94, 3.79, 59.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 765 (3.82, 3.82, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 766 (3.71, 3.82, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 767 (3.59, 3.81, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 768 (3.53, 1.68, 17.90 ppm): 2 chemical-shift based assignments, quality = 0.832, support = 0.202, residual support = 0.169: T HD3 PRO 52 - HG2 LYS+ 66 6.79 +/- 1.16 63.038% * 99.4304% (0.83 10.00 0.20 0.17) = 99.665% kept HA ILE 48 - HG2 LYS+ 66 7.62 +/- 1.36 36.962% * 0.5696% (0.48 1.00 0.02 0.20) = 0.335% Distance limit 5.50 A violated in 13 structures by 1.34 A, eliminated. Peak unassigned. Peak 769 (3.46, 0.67, 17.98 ppm): 9 chemical-shift based assignments, quality = 0.186, support = 3.0, residual support = 22.3: T HD3 PRO 52 - QG2 ILE 101 5.19 +/- 1.07 75.034% * 98.0238% (0.19 10.00 3.00 22.38) = 99.847% kept T HA1 GLY 71 - QG2 ILE 101 11.05 +/- 2.89 10.108% * 0.9850% (0.19 10.00 0.02 0.02) = 0.135% T HA ILE 48 - QG2 ILE 101 10.45 +/- 2.58 2.772% * 0.2639% (0.05 10.00 0.02 0.02) = 0.010% T HA VAL 62 - QG2 ILE 101 13.31 +/- 2.73 0.502% * 0.4281% (0.08 10.00 0.02 0.02) = 0.003% HA VAL 80 - QG2 ILE 101 11.24 +/- 2.19 1.902% * 0.0934% (0.18 1.00 0.02 0.02) = 0.002% HB2 SER 69 - QG2 ILE 101 9.52 +/- 2.25 8.128% * 0.0141% (0.03 1.00 0.02 0.02) = 0.002% HD3 PRO 31 - QG2 ILE 101 14.60 +/- 2.50 0.372% * 0.0961% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 ILE 101 15.56 +/- 2.74 0.282% * 0.0796% (0.15 1.00 0.02 0.02) = 0.000% HB THR 79 - QG2 ILE 101 13.29 +/- 2.69 0.899% * 0.0161% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.26 A, kept. Peak 770 (2.71, 4.29, 17.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 772 (2.24, 1.68, 17.90 ppm): 12 chemical-shift based assignments, quality = 0.611, support = 0.604, residual support = 0.164: HB3 PRO 52 - HG2 LYS+ 66 4.85 +/- 2.15 59.650% * 26.9473% (0.64 1.00 0.69 0.17) = 83.713% kept T HD3 PRO 52 - HG2 LYS+ 66 6.79 +/- 1.16 4.434% * 56.6938% (0.46 10.00 0.20 0.17) = 13.092% kept HG3 GLU- 75 - HG2 LYS+ 66 13.46 +/- 3.64 4.345% * 8.7706% (0.81 1.00 0.18 0.02) = 1.985% kept HG2 GLU- 56 - HG2 LYS+ 66 7.57 +/- 2.76 15.220% * 1.0732% (0.87 1.00 0.02 0.02) = 0.851% HA1 GLY 58 - HG2 LYS+ 66 6.93 +/- 1.51 9.992% * 0.4286% (0.35 1.00 0.02 0.02) = 0.223% HB2 GLU- 50 - HG2 LYS+ 66 9.41 +/- 2.38 6.206% * 0.4064% (0.33 1.00 0.02 0.02) = 0.131% HB VAL 80 - HG2 LYS+ 66 17.57 +/- 4.11 0.127% * 0.7862% (0.64 1.00 0.02 0.02) = 0.005% HG3 GLU- 10 - HG2 LYS+ 66 20.52 +/- 3.37 0.007% * 1.0803% (0.88 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - HG2 LYS+ 66 19.98 +/- 3.43 0.010% * 0.4451% (0.36 1.00 0.02 0.02) = 0.000% HG3 GLU- 109 - HG2 LYS+ 66 23.31 +/- 5.19 0.008% * 0.3010% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 118 - HG2 LYS+ 66 40.10 +/- 9.44 0.001% * 0.6567% (0.53 1.00 0.02 0.02) = 0.000% T HG3 MET 126 - HG2 LYS+ 66 60.32 +/-12.66 0.000% * 2.4106% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 4 structures by 0.46 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 780 (1.68, 1.68, 17.90 ppm): 1 diagonal assignment: HG2 LYS+ 66 - HG2 LYS+ 66 (0.72) kept Peak 781 (1.66, 0.86, 17.87 ppm): 12 chemical-shift based assignments, quality = 0.242, support = 0.669, residual support = 9.84: HB VAL 99 - QG2 ILE 100 4.17 +/- 0.76 87.791% * 6.0199% (0.24 1.00 0.63 10.55) = 93.270% kept T HD3 PRO 52 - QG2 ILE 100 10.51 +/- 0.95 0.343% * 88.7588% (0.15 10.00 1.46 0.02) = 5.374% kept HB2 HIS+ 8 - QG2 ILE 100 14.55 +/- 6.67 9.583% * 0.6786% (0.86 1.00 0.02 0.02) = 1.148% kept HB3 MET 97 - QG2 ILE 100 9.06 +/- 0.69 0.801% * 0.5939% (0.75 1.00 0.02 0.02) = 0.084% HG3 ARG+ 84 - QG2 ILE 100 16.45 +/- 3.07 0.342% * 0.6786% (0.86 1.00 0.02 0.02) = 0.041% HB3 GLU- 18 - QG2 ILE 100 12.10 +/- 2.47 0.433% * 0.3876% (0.49 1.00 0.02 0.02) = 0.030% HB2 GLU- 18 - QG2 ILE 100 11.93 +/- 2.25 0.362% * 0.4153% (0.52 1.00 0.02 0.02) = 0.027% HB3 ARG+ 22 - QG2 ILE 100 17.55 +/- 4.70 0.127% * 0.5483% (0.69 1.00 0.02 0.02) = 0.012% HD3 LYS+ 66 - QG2 ILE 100 14.91 +/- 1.99 0.048% * 0.6320% (0.80 1.00 0.02 0.02) = 0.005% HG2 LYS+ 66 - QG2 ILE 100 14.83 +/- 1.84 0.051% * 0.5483% (0.69 1.00 0.02 0.02) = 0.005% HD3 LYS+ 55 - QG2 ILE 100 13.05 +/- 2.34 0.118% * 0.1904% (0.24 1.00 0.02 0.02) = 0.004% HB3 MET 126 - QG2 ILE 100 43.77 +/- 9.34 0.000% * 0.5483% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.04 A, kept. Peak 782 (1.63, 0.71, 17.86 ppm): 30 chemical-shift based assignments, quality = 0.549, support = 3.29, residual support = 30.1: O HG12 ILE 101 - QG2 ILE 101 2.70 +/- 0.43 84.830% * 78.6307% (0.55 3.31 30.37) = 99.224% kept HD3 PRO 52 - QG2 ILE 101 5.19 +/- 1.07 3.902% * 12.5396% (0.10 3.00 22.38) = 0.728% HD3 PRO 52 - HG3 LYS+ 66 7.44 +/- 0.94 0.324% * 3.1535% (0.06 1.32 0.17) = 0.015% HB ILE 100 - QG2 ILE 101 5.91 +/- 0.81 1.680% * 0.4630% (0.54 0.02 7.70) = 0.012% HB3 LEU 17 - QG2 ILE 101 5.67 +/- 1.68 5.858% * 0.0993% (0.12 0.02 0.55) = 0.009% HB2 LEU 67 - HG3 LYS+ 66 5.79 +/- 0.91 1.932% * 0.2716% (0.32 0.02 8.75) = 0.008% HB3 MET 97 - QG2 ILE 101 7.18 +/- 1.67 1.268% * 0.2062% (0.24 0.02 0.02) = 0.004% HG3 LYS+ 78 - QG2 ILE 101 13.11 +/- 2.84 0.033% * 0.3445% (0.40 0.02 0.02) = 0.000% HB2 LEU 67 - QG2 ILE 101 11.82 +/- 1.37 0.016% * 0.4744% (0.55 0.02 0.02) = 0.000% HG12 ILE 101 - HG3 LYS+ 66 12.53 +/- 2.00 0.016% * 0.2716% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 110 - QG2 ILE 101 16.05 +/- 3.72 0.019% * 0.1548% (0.18 0.02 0.02) = 0.000% HB3 LEU 17 - HG3 LYS+ 66 10.64 +/- 1.90 0.042% * 0.0568% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 101 16.19 +/- 3.58 0.011% * 0.1711% (0.20 0.02 0.02) = 0.000% HB2 HIS+ 8 - QG2 ILE 101 14.73 +/- 3.87 0.015% * 0.1117% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 84 - QG2 ILE 101 13.87 +/- 2.13 0.011% * 0.1117% (0.13 0.02 0.02) = 0.000% HB3 MET 97 - HG3 LYS+ 66 15.39 +/- 2.28 0.010% * 0.1180% (0.14 0.02 0.02) = 0.000% HB3 ARG+ 22 - QG2 ILE 101 16.47 +/- 2.24 0.004% * 0.2441% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG3 LYS+ 66 18.09 +/- 3.67 0.003% * 0.1972% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 32 - QG2 ILE 101 14.68 +/- 2.65 0.009% * 0.0679% (0.08 0.02 0.02) = 0.000% HG LEU 23 - QG2 ILE 101 18.78 +/- 1.95 0.001% * 0.4916% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG3 LYS+ 66 16.75 +/- 4.50 0.010% * 0.0389% (0.05 0.02 0.02) = 0.000% HB ILE 100 - HG3 LYS+ 66 18.39 +/- 2.38 0.001% * 0.2650% (0.31 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG3 LYS+ 66 18.61 +/- 3.08 0.002% * 0.0639% (0.07 0.02 0.02) = 0.000% HG LEU 23 - HG3 LYS+ 66 23.46 +/- 4.32 0.000% * 0.2814% (0.33 0.02 0.02) = 0.000% HB3 ARG+ 22 - HG3 LYS+ 66 21.91 +/- 3.80 0.001% * 0.1397% (0.16 0.02 0.02) = 0.000% HD2 LYS+ 120 - QG2 ILE 101 34.08 +/- 7.43 0.000% * 0.4971% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG3 LYS+ 66 25.29 +/- 5.25 0.000% * 0.0886% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG3 LYS+ 66 25.50 +/- 5.03 0.000% * 0.0979% (0.11 0.02 0.02) = 0.000% HB2 HIS+ 8 - HG3 LYS+ 66 23.48 +/- 3.53 0.001% * 0.0639% (0.07 0.02 0.02) = 0.000% HD2 LYS+ 120 - HG3 LYS+ 66 45.81 +/-11.27 0.000% * 0.2845% (0.33 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 786 (1.40, 0.86, 17.83 ppm): 12 chemical-shift based assignments, quality = 0.427, support = 0.0195, residual support = 0.0195: T HG LEU 74 - QG2 ILE 100 10.68 +/- 0.65 28.154% * 32.8540% (0.40 10.00 0.02 0.02) = 76.657% kept HG3 LYS+ 108 - QG2 ILE 100 13.24 +/- 4.53 25.605% * 4.1516% (0.50 1.00 0.02 0.02) = 8.810% kept HD3 LYS+ 20 - QG2 ILE 100 13.84 +/- 3.79 8.607% * 6.5911% (0.80 1.00 0.02 0.02) = 4.701% kept HB2 LYS+ 20 - QG2 ILE 100 13.67 +/- 4.03 13.010% * 2.4355% (0.30 1.00 0.02 0.02) = 2.626% kept QG2 THR 38 - QG2 ILE 100 18.38 +/- 4.29 2.583% * 7.2843% (0.89 1.00 0.02 0.02) = 1.559% kept HG3 LYS+ 55 - QG2 ILE 100 12.98 +/- 2.75 10.357% * 1.7568% (0.21 1.00 0.02 0.02) = 1.508% kept QB ALA 42 - QG2 ILE 100 17.48 +/- 3.29 2.368% * 7.6154% (0.93 1.00 0.02 0.02) = 1.494% kept HD3 LYS+ 113 - QG2 ILE 100 19.79 +/- 5.99 5.017% * 1.9676% (0.24 1.00 0.02 0.02) = 0.818% HD3 LYS+ 44 - QG2 ILE 100 18.76 +/- 4.38 2.290% * 4.1516% (0.50 1.00 0.02 0.02) = 0.788% QB ALA 37 - QG2 ILE 100 19.74 +/- 4.25 0.960% * 7.2843% (0.89 1.00 0.02 0.02) = 0.580% T HB2 LYS+ 120 - QG2 ILE 100 30.97 +/- 7.13 0.174% * 21.9400% (0.27 10.00 0.02 0.02) = 0.316% QG2 THR 39 - QG2 ILE 100 19.57 +/- 3.43 0.877% * 1.9676% (0.24 1.00 0.02 0.02) = 0.143% Distance limit 4.85 A violated in 18 structures by 3.25 A, eliminated. Peak unassigned. Peak 789 (1.29, 0.72, 17.82 ppm): 14 chemical-shift based assignments, quality = 0.308, support = 1.66, residual support = 2.96: T HG LEU 74 - QG2 ILE 101 5.48 +/- 1.11 8.545% * 83.2923% (0.32 10.00 1.80 3.34) = 69.656% kept HB3 LEU 74 - QG2 ILE 101 5.17 +/- 1.60 21.969% * 8.3547% (0.35 1.00 1.64 3.34) = 17.963% kept QB ALA 103 - QG2 ILE 101 4.50 +/- 1.05 36.211% * 2.8681% (0.18 1.00 1.10 0.27) = 10.164% kept T HG LEU 74 - HG3 LYS+ 66 8.30 +/- 1.43 4.168% * 4.5284% (0.35 10.00 0.09 0.02) = 1.847% kept HB2 LYS+ 55 - HG3 LYS+ 66 6.32 +/- 2.51 20.442% * 0.1413% (0.48 1.00 0.02 0.02) = 0.283% HB3 LEU 74 - HG3 LYS+ 66 9.65 +/- 2.29 5.620% * 0.1134% (0.39 1.00 0.02 0.02) = 0.062% HB2 LYS+ 55 - QG2 ILE 101 8.72 +/- 2.15 0.833% * 0.1269% (0.43 1.00 0.02 0.02) = 0.010% QB ALA 103 - HG3 LYS+ 66 8.61 +/- 2.46 1.425% * 0.0582% (0.20 1.00 0.02 0.02) = 0.008% QG2 THR 46 - HG3 LYS+ 66 11.43 +/- 1.29 0.224% * 0.1340% (0.46 1.00 0.02 0.02) = 0.003% QG2 THR 46 - QG2 ILE 101 11.89 +/- 1.64 0.181% * 0.1203% (0.41 1.00 0.02 0.02) = 0.002% HG2 LYS+ 32 - HG3 LYS+ 66 16.82 +/- 4.43 0.267% * 0.0353% (0.12 1.00 0.02 0.02) = 0.001% HB2 LYS+ 81 - QG2 ILE 101 14.46 +/- 2.85 0.050% * 0.0924% (0.32 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - QG2 ILE 101 14.52 +/- 2.61 0.055% * 0.0317% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 81 - HG3 LYS+ 66 20.31 +/- 3.03 0.009% * 0.1029% (0.35 1.00 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 792 (1.09, 1.68, 17.91 ppm): 4 chemical-shift based assignments, quality = 0.833, support = 0.02, residual support = 0.0305: T HG LEU 74 - HG2 LYS+ 66 7.81 +/- 1.52 31.096% * 80.9053% (0.87 10.00 0.02 0.02) = 87.217% kept QG2 THR 61 - HG2 LYS+ 66 7.32 +/- 2.14 45.856% * 4.3306% (0.46 1.00 0.02 0.17) = 6.884% kept QG2 THR 95 - HG2 LYS+ 66 9.57 +/- 2.54 22.149% * 7.3820% (0.79 1.00 0.02 0.02) = 5.668% kept QG2 THR 79 - HG2 LYS+ 66 15.82 +/- 2.48 0.900% * 7.3820% (0.79 1.00 0.02 0.02) = 0.230% Distance limit 4.46 A violated in 13 structures by 1.31 A, eliminated. Peak unassigned. Peak 795 (0.69, 1.68, 17.90 ppm): 9 chemical-shift based assignments, quality = 0.515, support = 0.462, residual support = 3.83: QG2 ILE 48 - HG2 LYS+ 66 5.21 +/- 1.46 43.133% * 13.5965% (0.31 0.31 0.20) = 50.210% kept HG LEU 67 - HG2 LYS+ 66 7.08 +/- 1.03 6.839% * 72.7330% (0.74 0.71 8.75) = 42.588% kept QG2 VAL 94 - HG2 LYS+ 66 7.33 +/- 2.33 15.510% * 2.4588% (0.89 0.02 0.02) = 3.265% kept QG1 VAL 62 - HG2 LYS+ 66 6.16 +/- 1.93 30.048% * 1.2401% (0.45 0.02 0.02) = 3.190% kept QD1 ILE 19 - HG2 LYS+ 66 11.28 +/- 2.81 1.535% * 2.5252% (0.91 0.02 0.02) = 0.332% HG2 PRO 59 - HG2 LYS+ 66 9.77 +/- 2.04 1.178% * 1.9471% (0.70 0.02 0.02) = 0.196% QG2 ILE 101 - HG2 LYS+ 66 9.63 +/- 1.84 1.329% * 1.1422% (0.41 0.02 0.02) = 0.130% HG12 ILE 19 - HG2 LYS+ 66 12.94 +/- 3.22 0.421% * 2.4101% (0.87 0.02 0.02) = 0.087% HB2 LEU 9 - HG2 LYS+ 66 22.07 +/- 4.26 0.008% * 1.9471% (0.70 0.02 0.02) = 0.001% Distance limit 4.26 A violated in 1 structures by 0.07 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 796 (0.69, 0.68, 17.94 ppm): 1 diagonal assignment: QG2 ILE 101 - QG2 ILE 101 (0.08) kept Peak 799 (0.47, 1.68, 17.91 ppm): 3 chemical-shift based assignments, quality = 0.519, support = 0.912, residual support = 0.414: QG2 ILE 68 - HG2 LYS+ 66 4.48 +/- 1.38 69.541% * 81.7559% (0.52 1.00 0.99 0.45) = 92.399% kept T QD2 LEU 74 - HG2 LYS+ 66 6.12 +/- 1.98 30.310% * 15.4163% (0.49 10.00 0.02 0.02) = 7.594% kept QD2 LEU 43 - HG2 LYS+ 66 13.50 +/- 1.85 0.149% * 2.8278% (0.89 1.00 0.02 0.02) = 0.007% Distance limit 4.16 A violated in 0 structures by 0.07 A, kept. Peak 804 (0.00, 1.68, 17.90 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 0.02, residual support = 0.02: QG2 ILE 19 - HG2 LYS+ 66 11.52 +/- 3.15 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 4.56 A violated in 20 structures by 6.96 A, eliminated. Peak unassigned. Peak 806 (8.30, 4.37, 58.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 809 (4.09, 3.98, 58.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 812 (3.88, 4.38, 59.10 ppm): 11 chemical-shift based assignments, quality = 0.168, support = 2.17, residual support = 14.2: O T HB3 SER 88 - HA SER 88 2.75 +/- 0.29 91.061% * 50.3891% (0.17 10.00 2.22 14.55) = 97.716% kept T HB2 SER 85 - HA SER 88 5.80 +/- 0.93 1.677% * 31.1031% (0.28 10.00 0.74 0.88) = 1.111% kept HA VAL 87 - HA SER 88 4.60 +/- 0.31 5.194% * 7.6050% (0.19 1.00 2.64 27.94) = 0.841% HD2 PRO 86 - HA SER 88 5.45 +/- 0.34 1.727% * 9.0076% (0.27 1.00 2.19 8.74) = 0.331% HD3 PRO 86 - HA SER 88 7.11 +/- 0.34 0.336% * 0.0176% (0.06 1.00 0.02 8.74) = 0.000% T HD3 PRO 52 - HA SER 88 19.55 +/- 2.26 0.001% * 0.6166% (0.21 10.00 0.02 0.02) = 0.000% T HB3 SER 77 - HA SER 88 18.22 +/- 3.10 0.002% * 0.1962% (0.07 10.00 0.02 0.02) = 0.000% HA ILE 48 - HA SER 88 23.06 +/- 5.15 0.001% * 0.0344% (0.12 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HA SER 88 26.26 +/- 5.69 0.000% * 0.0625% (0.21 1.00 0.02 0.02) = 0.000% T HA VAL 125 - HA SER 88 59.28 +/-15.41 0.000% * 0.8821% (0.30 10.00 0.02 0.02) = 0.000% HD2 PRO 116 - HA SER 88 39.38 +/- 8.66 0.000% * 0.0859% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 818 (1.37, 4.38, 59.17 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 0.0192, residual support = 0.0192: QB ALA 91 - HA SER 88 8.11 +/- 1.12 92.739% * 12.9793% (0.39 0.02 0.02) = 95.772% kept HB3 LYS+ 20 - HA SER 88 24.33 +/- 6.19 0.843% * 13.9669% (0.42 0.02 0.02) = 0.937% HB2 LYS+ 20 - HA SER 88 24.59 +/- 6.41 0.973% * 10.5091% (0.32 0.02 0.02) = 0.813% HG3 LYS+ 20 - HA SER 88 25.43 +/- 6.64 1.357% * 5.9498% (0.18 0.02 0.02) = 0.642% HG LEU 74 - HA SER 88 18.25 +/- 2.01 1.032% * 7.4094% (0.22 0.02 0.02) = 0.608% HD3 LYS+ 20 - HA SER 88 24.92 +/- 7.04 1.486% * 3.2221% (0.10 0.02 0.02) = 0.381% HG13 ILE 19 - HA SER 88 23.87 +/- 4.12 0.328% * 9.9412% (0.30 0.02 0.02) = 0.260% HG3 ARG+ 22 - HA SER 88 29.35 +/- 8.30 0.308% * 10.5091% (0.32 0.02 0.02) = 0.257% HB2 LEU 17 - HA SER 88 20.31 +/- 3.36 0.765% * 2.8641% (0.09 0.02 0.02) = 0.174% QG2 THR 39 - HA SER 88 26.76 +/- 4.70 0.149% * 11.5886% (0.35 0.02 0.02) = 0.138% HB2 LYS+ 120 - HA SER 88 48.86 +/-12.34 0.020% * 11.0602% (0.33 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 19 structures by 2.61 A, eliminated. Peak unassigned. Peak 824 (0.89, 4.38, 59.13 ppm): 16 chemical-shift based assignments, quality = 0.256, support = 3.56, residual support = 27.9: QG2 VAL 87 - HA SER 88 3.90 +/- 0.31 87.179% * 91.4343% (0.26 3.56 27.94) = 99.956% kept QD1 LEU 90 - HA SER 88 6.95 +/- 1.58 11.165% * 0.2110% (0.11 0.02 0.02) = 0.030% QG2 VAL 105 - HA SER 88 19.54 +/- 5.27 0.974% * 0.6468% (0.32 0.02 0.02) = 0.008% QG1 VAL 80 - HA SER 88 13.26 +/- 2.40 0.452% * 0.8444% (0.42 0.02 0.02) = 0.005% HG2 LYS+ 78 - HA SER 88 16.31 +/- 4.96 0.140% * 0.4791% (0.24 0.02 0.02) = 0.001% QD1 LEU 67 - HA SER 88 17.51 +/- 3.32 0.029% * 0.5475% (0.27 0.02 0.02) = 0.000% QG2 VAL 47 - HA SER 88 21.25 +/- 5.08 0.013% * 0.7341% (0.37 0.02 0.02) = 0.000% HG13 ILE 68 - HA SER 88 18.58 +/- 3.31 0.014% * 0.4791% (0.24 0.02 0.02) = 0.000% QG1 VAL 47 - HA SER 88 21.44 +/- 4.73 0.009% * 0.6145% (0.31 0.02 0.02) = 0.000% HG LEU 74 - HA SER 88 18.25 +/- 2.01 0.012% * 0.4477% (0.22 0.02 0.02) = 0.000% QG1 VAL 40 - HA SER 88 26.32 +/- 5.19 0.005% * 0.7069% (0.35 0.02 0.02) = 0.000% QD1 ILE 100 - HA SER 88 23.51 +/- 2.94 0.004% * 0.5764% (0.29 0.02 0.02) = 0.000% QG2 ILE 100 - HA SER 88 23.29 +/- 2.70 0.003% * 0.2353% (0.12 0.02 0.02) = 0.000% QG2 VAL 125 - HA SER 88 49.62 +/-13.45 0.000% * 0.7341% (0.37 0.02 0.02) = 0.000% QG1 VAL 122 - HA SER 88 45.03 +/-11.21 0.000% * 0.8295% (0.41 0.02 0.02) = 0.000% QG2 VAL 122 - HA SER 88 44.87 +/-11.74 0.001% * 0.4791% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 825 (0.87, 0.87, 17.69 ppm): 1 diagonal assignment: QG2 ILE 100 - QG2 ILE 100 (0.93) kept Peak 827 (9.04, 0.95, 17.31 ppm): 4 chemical-shift based assignments, quality = 0.747, support = 3.5, residual support = 9.94: HN GLY 30 - QG2 ILE 29 3.34 +/- 0.86 55.021% * 57.0780% (0.83 3.47 9.94) = 62.270% kept HN GLY 30 - HG12 ILE 29 3.87 +/- 1.27 44.970% * 42.3132% (0.60 3.56 9.94) = 37.729% kept HN THR 79 - QG2 ILE 29 20.67 +/- 3.56 0.006% * 0.3536% (0.90 0.02 0.02) = 0.000% HN THR 79 - HG12 ILE 29 25.02 +/- 4.69 0.003% * 0.2553% (0.65 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 828 (7.85, 4.09, 58.60 ppm): 10 chemical-shift based assignments, quality = 0.119, support = 2.66, residual support = 11.2: O HN LYS+ 63 - HA LYS+ 63 2.58 +/- 0.27 99.051% * 93.8958% (0.12 2.66 11.16) = 99.995% kept HE22 GLN 16 - HA ARG+ 53 7.43 +/- 1.08 0.373% * 0.7616% (0.13 0.02 0.02) = 0.003% HE21 GLN 16 - HA ARG+ 53 6.87 +/- 1.12 0.547% * 0.2274% (0.04 0.02 0.02) = 0.001% HN LYS+ 63 - HA ARG+ 53 13.39 +/- 2.58 0.020% * 0.5341% (0.09 0.02 0.02) = 0.000% HE22 GLN 16 - HA LYS+ 63 17.75 +/- 2.10 0.002% * 1.0079% (0.17 0.02 0.02) = 0.000% HD22 ASN 89 - HA LYS+ 63 23.07 +/- 6.66 0.001% * 1.2129% (0.20 0.02 0.02) = 0.000% HD22 ASN 89 - HA ARG+ 53 19.44 +/- 3.31 0.002% * 0.9165% (0.15 0.02 0.02) = 0.000% HN THR 38 - HA LYS+ 63 19.23 +/- 4.39 0.002% * 0.6510% (0.11 0.02 0.02) = 0.000% HE21 GLN 16 - HA LYS+ 63 17.36 +/- 2.39 0.002% * 0.3009% (0.05 0.02 0.02) = 0.000% HN THR 38 - HA ARG+ 53 23.34 +/- 2.82 0.000% * 0.4919% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 829 (6.89, 0.94, 17.30 ppm): 6 chemical-shift based assignments, quality = 0.771, support = 2.16, residual support = 17.2: QD PHE 21 - QG2 ILE 29 4.16 +/- 1.03 65.443% * 52.8868% (0.83 2.09 17.23) = 70.417% kept QD PHE 21 - HG12 ILE 29 5.28 +/- 1.54 32.030% * 45.3509% (0.63 2.34 17.23) = 29.553% kept HD22 ASN 15 - QG2 ILE 29 12.33 +/- 4.21 1.930% * 0.6056% (0.99 0.02 0.02) = 0.024% HD22 ASN 15 - HG12 ILE 29 14.63 +/- 5.11 0.593% * 0.4636% (0.76 0.02 0.02) = 0.006% HD21 ASN 119 - QG2 ILE 29 34.76 +/-11.05 0.003% * 0.3926% (0.64 0.02 0.02) = 0.000% HD21 ASN 119 - HG12 ILE 29 41.73 +/-12.89 0.001% * 0.3005% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 849 (4.31, 0.94, 17.30 ppm): 18 chemical-shift based assignments, quality = 0.912, support = 5.11, residual support = 71.8: O T HA ILE 29 - QG2 ILE 29 2.81 +/- 0.44 65.051% * 56.1325% (0.98 10.00 5.24 71.79) = 71.533% kept O T HA ILE 29 - HG12 ILE 29 3.29 +/- 0.50 34.727% * 41.8447% (0.73 10.00 4.80 71.79) = 28.467% kept T HA THR 106 - QG2 ILE 29 17.74 +/- 6.12 0.027% * 0.1121% (0.20 10.00 0.02 0.02) = 0.000% T HA VAL 94 - QG2 ILE 29 14.78 +/- 3.34 0.018% * 0.1261% (0.22 10.00 0.02 0.02) = 0.000% T HA VAL 73 - QG2 ILE 29 15.70 +/- 2.21 0.004% * 0.4876% (0.85 10.00 0.02 0.02) = 0.000% HA PRO 104 - HG12 ILE 29 19.37 +/- 6.60 0.044% * 0.0338% (0.59 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QG2 ILE 29 14.25 +/- 1.73 0.006% * 0.2158% (0.38 10.00 0.02 0.02) = 0.000% HA LEU 90 - HG12 ILE 29 24.66 +/- 6.58 0.069% * 0.0144% (0.25 1.00 0.02 0.02) = 0.000% HA PRO 104 - QG2 ILE 29 16.10 +/- 5.29 0.018% * 0.0453% (0.79 1.00 0.02 0.02) = 0.000% T HA THR 106 - HG12 ILE 29 21.44 +/- 7.47 0.008% * 0.0835% (0.15 10.00 0.02 0.02) = 0.000% T HA VAL 94 - HG12 ILE 29 17.96 +/- 4.29 0.006% * 0.0940% (0.16 10.00 0.02 0.02) = 0.000% T HA VAL 73 - HG12 ILE 29 18.98 +/- 2.96 0.001% * 0.3635% (0.64 10.00 0.02 0.02) = 0.000% T HB THR 61 - QG2 ILE 29 20.48 +/- 3.86 0.003% * 0.0992% (0.17 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG12 ILE 29 17.23 +/- 2.35 0.002% * 0.1608% (0.28 10.00 0.02 0.02) = 0.000% HA LEU 90 - QG2 ILE 29 20.59 +/- 5.04 0.014% * 0.0193% (0.34 1.00 0.02 0.02) = 0.000% T HB THR 61 - HG12 ILE 29 24.48 +/- 4.31 0.001% * 0.0739% (0.13 10.00 0.02 0.02) = 0.000% HA PRO 112 - QG2 ILE 29 24.05 +/- 7.74 0.001% * 0.0536% (0.94 1.00 0.02 0.02) = 0.000% HA PRO 112 - HG12 ILE 29 29.10 +/- 9.05 0.000% * 0.0399% (0.70 1.00 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.10, 1.48, 17.39 ppm): 9 chemical-shift based assignments, quality = 0.729, support = 2.21, residual support = 11.6: O T HA ALA 70 - QB ALA 70 2.13 +/- 0.02 99.850% * 98.7520% (0.73 10.00 2.21 11.57) = 100.000% kept T HD3 PRO 52 - QB ALA 70 8.90 +/- 1.36 0.064% * 0.5997% (0.44 10.00 0.02 0.02) = 0.000% HA THR 46 - QB ALA 70 13.09 +/- 4.51 0.027% * 0.0951% (0.70 1.00 0.02 0.02) = 0.000% HB THR 106 - QB ALA 70 14.00 +/- 3.49 0.026% * 0.0691% (0.51 1.00 0.02 0.02) = 0.000% HA VAL 105 - QB ALA 70 12.49 +/- 3.19 0.010% * 0.1128% (0.83 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - QB ALA 70 14.32 +/- 3.66 0.012% * 0.0752% (0.56 1.00 0.02 0.02) = 0.000% HA ARG+ 53 - QB ALA 70 11.11 +/- 1.71 0.009% * 0.0554% (0.41 1.00 0.02 0.02) = 0.000% T HA LYS+ 63 - QB ALA 70 15.98 +/- 1.41 0.001% * 0.2253% (0.17 10.00 0.02 0.02) = 0.000% HD2 PRO 59 - QB ALA 70 14.26 +/- 2.49 0.002% * 0.0154% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 865 (2.39, 0.94, 17.31 ppm): 8 chemical-shift based assignments, quality = 0.922, support = 2.92, residual support = 14.4: HB3 ASP- 28 - QG2 ILE 29 5.01 +/- 0.43 73.185% * 50.8337% (0.98 1.00 2.80 14.37) = 78.634% kept HB3 ASP- 28 - HG12 ILE 29 6.61 +/- 1.05 22.666% * 44.5536% (0.71 1.00 3.38 14.37) = 21.345% kept T HD3 PRO 52 - QG2 ILE 29 14.25 +/- 1.73 0.186% * 2.2953% (0.62 10.00 0.02 0.02) = 0.009% HG2 GLU- 18 - QG2 ILE 29 9.76 +/- 1.76 3.012% * 0.1250% (0.34 1.00 0.02 0.02) = 0.008% T HD3 PRO 52 - HG12 ILE 29 17.23 +/- 2.35 0.065% * 1.6663% (0.45 10.00 0.02 0.02) = 0.002% HG2 GLU- 18 - HG12 ILE 29 11.81 +/- 2.27 0.810% * 0.0907% (0.24 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - QG2 ILE 29 18.87 +/- 3.43 0.055% * 0.2523% (0.68 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG12 ILE 29 22.62 +/- 4.17 0.021% * 0.1831% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 885 (2.10, 2.14, 16.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 886 (2.09, 2.09, 17.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 897 (1.87, 2.01, 58.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (1.92, 0.95, 17.32 ppm): 30 chemical-shift based assignments, quality = 0.874, support = 4.99, residual support = 71.8: O T HB ILE 29 - QG2 ILE 29 2.12 +/- 0.01 76.100% * 58.4991% (0.92 10.00 4.89 71.79) = 82.776% kept O T HB ILE 29 - HG12 ILE 29 2.62 +/- 0.23 22.981% * 40.3064% (0.64 10.00 5.43 71.79) = 17.223% kept HB2 LEU 23 - QG2 ILE 29 6.26 +/- 1.55 0.321% * 0.0632% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 23 - HG12 ILE 29 7.27 +/- 2.32 0.459% * 0.0436% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - QG2 ILE 29 7.22 +/- 1.02 0.071% * 0.0125% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HG12 ILE 29 8.70 +/- 1.69 0.046% * 0.0086% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 102 - QG2 ILE 29 16.50 +/- 5.24 0.005% * 0.0435% (0.69 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QG2 ILE 29 14.25 +/- 1.73 0.001% * 0.1940% (0.31 10.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - QG2 ILE 29 19.31 +/- 4.32 0.004% * 0.0550% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 ILE 29 13.89 +/- 2.80 0.002% * 0.0628% (0.99 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG12 ILE 29 17.23 +/- 2.35 0.000% * 0.1337% (0.21 10.00 0.02 0.02) = 0.000% HB3 GLN 102 - HG12 ILE 29 19.84 +/- 6.33 0.002% * 0.0300% (0.47 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - QG2 ILE 29 18.20 +/- 3.84 0.003% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 ILE 29 24.26 +/- 8.76 0.001% * 0.0384% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG12 ILE 29 23.20 +/- 4.91 0.001% * 0.0379% (0.60 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HG12 ILE 29 16.66 +/- 2.73 0.001% * 0.0433% (0.68 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 ILE 29 17.18 +/- 2.62 0.000% * 0.0410% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - QG2 ILE 29 19.13 +/- 3.02 0.000% * 0.0628% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - QG2 ILE 29 17.39 +/- 2.64 0.000% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - QG2 ILE 29 29.38 +/-10.12 0.000% * 0.0435% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HG12 ILE 29 21.08 +/- 3.58 0.000% * 0.0180% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG12 ILE 29 29.39 +/-10.29 0.000% * 0.0265% (0.42 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - HG12 ILE 29 20.76 +/- 2.88 0.000% * 0.0282% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - HG12 ILE 29 23.03 +/- 3.90 0.000% * 0.0433% (0.68 1.00 0.02 0.02) = 0.000% HB3 MET 118 - QG2 ILE 29 33.01 +/-10.84 0.000% * 0.0308% (0.49 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HG12 ILE 29 21.85 +/- 4.49 0.000% * 0.0109% (0.17 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HG12 ILE 29 35.51 +/-11.72 0.000% * 0.0300% (0.47 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HG12 ILE 29 39.77 +/-12.75 0.000% * 0.0213% (0.34 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QG2 ILE 29 42.30 +/-12.24 0.000% * 0.0176% (0.28 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HG12 ILE 29 50.75 +/-14.61 0.000% * 0.0121% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.79, 4.09, 58.63 ppm): 34 chemical-shift based assignments, quality = 0.232, support = 2.02, residual support = 11.5: O HB3 LYS+ 63 - HA LYS+ 63 2.77 +/- 0.23 43.655% * 47.3191% (0.32 1.67 11.16) = 63.664% kept O HB3 ARG+ 53 - HA ARG+ 53 2.66 +/- 0.31 54.696% * 21.1075% (0.09 2.68 12.41) = 35.581% kept HD3 PRO 52 - HA ARG+ 53 5.20 +/- 0.57 1.172% * 20.7183% (0.05 4.96 48.36) = 0.748% HB3 LYS+ 44 - HA LYS+ 63 10.64 +/- 3.25 0.400% * 0.5191% (0.29 0.02 0.02) = 0.006% HD3 LYS+ 72 - HA ARG+ 53 11.73 +/- 2.82 0.046% * 0.1199% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 44 - HA ARG+ 53 15.33 +/- 3.77 0.010% * 0.3151% (0.18 0.02 0.02) = 0.000% HB3 ARG+ 53 - HA LYS+ 63 15.94 +/- 2.80 0.007% * 0.2595% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 63 - HA ARG+ 53 15.09 +/- 2.42 0.004% * 0.3444% (0.19 0.02 0.02) = 0.000% HG2 PRO 31 - HA ARG+ 53 19.38 +/- 4.74 0.003% * 0.3151% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 108 - HA ARG+ 53 17.44 +/- 3.04 0.001% * 0.3444% (0.19 0.02 0.02) = 0.000% HD3 PRO 52 - HA LYS+ 63 15.28 +/- 1.78 0.002% * 0.1376% (0.08 0.02 0.02) = 0.000% HD2 LYS+ 110 - HA ARG+ 53 21.51 +/- 4.59 0.001% * 0.3482% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 108 - HA ARG+ 53 17.29 +/- 3.17 0.001% * 0.1444% (0.08 0.02 0.02) = 0.000% HG2 PRO 31 - HA LYS+ 63 22.38 +/- 5.07 0.000% * 0.5191% (0.29 0.02 0.02) = 0.000% HB2 GLU- 109 - HA LYS+ 63 30.09 +/- 6.29 0.000% * 0.2595% (0.14 0.02 0.02) = 0.000% HB2 GLU- 109 - HA ARG+ 53 19.55 +/- 3.71 0.001% * 0.1575% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA LYS+ 63 20.47 +/- 3.40 0.000% * 0.1974% (0.11 0.02 0.02) = 0.000% HB3 HIS+ 7 - HA ARG+ 53 23.17 +/- 3.95 0.000% * 0.3506% (0.20 0.02 0.02) = 0.000% HB3 PRO 116 - HA LYS+ 63 39.96 +/- 9.85 0.000% * 0.5021% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 108 - HA LYS+ 63 27.81 +/- 5.20 0.000% * 0.5673% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA ARG+ 53 23.29 +/- 3.54 0.000% * 0.3151% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 113 - HA ARG+ 53 26.54 +/- 5.67 0.000% * 0.3482% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 113 - HA LYS+ 63 36.24 +/- 7.93 0.000% * 0.5737% (0.32 0.02 0.02) = 0.000% HD2 LYS+ 110 - HA LYS+ 63 31.61 +/- 6.47 0.000% * 0.5737% (0.32 0.02 0.02) = 0.000% HB3 HIS+ 7 - HA LYS+ 63 29.88 +/- 5.47 0.000% * 0.5775% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 108 - HA LYS+ 63 27.65 +/- 5.19 0.000% * 0.2380% (0.13 0.02 0.02) = 0.000% HB3 PRO 116 - HA ARG+ 53 30.59 +/- 7.18 0.000% * 0.3048% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 63 33.53 +/- 5.46 0.000% * 0.5191% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 117 - HA LYS+ 63 43.28 +/- 9.91 0.000% * 0.5737% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA LYS+ 63 43.57 +/-10.09 0.000% * 0.5586% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 117 - HA ARG+ 53 34.34 +/- 6.96 0.000% * 0.3482% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA ARG+ 53 34.74 +/- 7.06 0.000% * 0.3391% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA LYS+ 63 44.78 +/- 9.87 0.000% * 0.1145% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA ARG+ 53 36.12 +/- 6.75 0.000% * 0.0695% (0.04 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 905 (1.74, 0.95, 17.40 ppm): 14 chemical-shift based assignments, quality = 0.605, support = 0.0196, residual support = 0.0196: HB3 GLU- 50 - QG2 ILE 29 13.18 +/- 3.15 19.953% * 20.0048% (0.92 0.02 0.02) = 39.763% kept HB2 GLN 16 - QG2 ILE 29 13.00 +/- 1.68 18.906% * 9.0489% (0.42 0.02 0.02) = 17.043% kept HB ILE 48 - QG2 ILE 29 14.65 +/- 2.63 10.474% * 13.0567% (0.60 0.02 0.02) = 13.623% kept HB VAL 94 - QG2 ILE 29 14.58 +/- 3.10 10.883% * 7.5751% (0.35 0.02 0.02) = 8.213% kept HB3 GLU- 50 - HG12 ILE 29 16.14 +/- 3.75 6.154% * 9.8303% (0.45 0.02 0.02) = 6.026% kept HD3 PRO 52 - QG2 ILE 29 14.25 +/- 1.73 8.076% * 4.2514% (0.19 0.02 0.02) = 3.420% kept HB2 GLN 16 - HG12 ILE 29 15.64 +/- 2.37 7.315% * 4.4466% (0.20 0.02 0.02) = 3.241% kept HB2 HIS+ 7 - QG2 ILE 29 19.54 +/- 4.43 4.040% * 6.8847% (0.32 0.02 0.02) = 2.771% kept HB ILE 48 - HG12 ILE 29 17.63 +/- 3.20 3.761% * 6.4161% (0.29 0.02 0.02) = 2.404% kept HB VAL 94 - HG12 ILE 29 17.68 +/- 3.86 4.089% * 3.7224% (0.17 0.02 0.02) = 1.516% kept HB2 HIS+ 7 - HG12 ILE 29 23.39 +/- 6.29 2.161% * 3.3831% (0.16 0.02 0.02) = 0.728% HD3 PRO 52 - HG12 ILE 29 17.23 +/- 2.35 2.902% * 2.0892% (0.10 0.02 0.02) = 0.604% HB2 ARG+ 84 - QG2 ILE 29 22.24 +/- 3.82 0.809% * 6.2296% (0.29 0.02 0.02) = 0.502% HB2 ARG+ 84 - HG12 ILE 29 26.71 +/- 5.16 0.477% * 3.0612% (0.14 0.02 0.02) = 0.146% Distance limit 5.46 A violated in 19 structures by 3.87 A, eliminated. Peak unassigned. Peak 910 (1.58, 0.95, 17.36 ppm): 28 chemical-shift based assignments, quality = 0.129, support = 4.33, residual support = 71.7: O HG13 ILE 29 - HG12 ILE 29 1.75 +/- 0.00 82.668% * 22.1145% (0.11 1.00 4.14 71.79) = 74.976% kept O HG13 ILE 29 - QG2 ILE 29 2.48 +/- 0.31 13.106% * 46.4117% (0.19 1.00 4.89 71.79) = 24.946% kept HD3 LYS+ 32 - QG2 ILE 29 6.86 +/- 3.14 2.866% * 0.3597% (0.36 1.00 0.02 0.02) = 0.042% HB3 LYS+ 32 - QG2 ILE 29 6.38 +/- 2.31 0.713% * 0.8314% (0.84 1.00 0.02 0.02) = 0.024% HB3 LYS+ 32 - HG12 ILE 29 7.67 +/- 2.35 0.393% * 0.4680% (0.47 1.00 0.02 0.02) = 0.008% HB ILE 19 - QG2 ILE 29 7.23 +/- 1.55 0.045% * 0.7675% (0.78 1.00 0.02 0.02) = 0.001% HD3 LYS+ 32 - HG12 ILE 29 8.33 +/- 3.45 0.149% * 0.2025% (0.21 1.00 0.02 0.02) = 0.001% HB2 PRO 31 - QG2 ILE 29 7.67 +/- 1.17 0.018% * 0.9395% (0.95 1.00 0.02 0.02) = 0.001% HB ILE 19 - HG12 ILE 29 8.85 +/- 2.05 0.020% * 0.4321% (0.44 1.00 0.02 0.02) = 0.000% HB2 PRO 31 - HG12 ILE 29 9.16 +/- 1.78 0.009% * 0.5289% (0.54 1.00 0.02 0.02) = 0.000% T HG LEU 17 - QG2 ILE 29 13.25 +/- 1.47 0.001% * 7.3246% (0.74 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 60 - QG2 ILE 29 21.20 +/- 5.06 0.000% * 6.5835% (0.67 10.00 0.02 0.02) = 0.000% T HG LEU 17 - HG12 ILE 29 15.96 +/- 1.87 0.000% * 4.1236% (0.42 10.00 0.02 0.02) = 0.000% HB3 LEU 90 - HG12 ILE 29 24.81 +/- 6.66 0.004% * 0.1500% (0.15 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QG2 ILE 29 14.25 +/- 1.73 0.000% * 1.4152% (0.14 10.00 0.02 0.02) = 0.000% HB3 LEU 90 - QG2 ILE 29 20.75 +/- 5.20 0.002% * 0.2665% (0.27 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 60 - HG12 ILE 29 25.21 +/- 6.09 0.000% * 3.7064% (0.38 10.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - QG2 ILE 29 22.00 +/- 7.78 0.002% * 0.1679% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - QG2 ILE 29 12.41 +/- 1.51 0.001% * 0.2665% (0.27 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 29 22.12 +/- 7.76 0.001% * 0.1479% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - QG2 ILE 29 21.34 +/- 4.79 0.000% * 0.8005% (0.81 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG12 ILE 29 17.23 +/- 2.35 0.000% * 0.7967% (0.08 10.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG12 ILE 29 25.38 +/- 5.71 0.000% * 0.4507% (0.46 1.00 0.02 0.02) = 0.000% HB3 LEU 17 - HG12 ILE 29 15.00 +/- 2.01 0.000% * 0.1500% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG12 ILE 29 26.65 +/- 9.20 0.001% * 0.0945% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - QG2 ILE 29 18.14 +/- 3.44 0.000% * 0.2665% (0.27 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG12 ILE 29 26.77 +/- 9.23 0.000% * 0.0833% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - HG12 ILE 29 21.85 +/- 4.70 0.000% * 0.1500% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 911 (1.50, 4.07, 58.65 ppm): 8 chemical-shift based assignments, quality = 0.229, support = 0.0198, residual support = 0.0198: T QB ALA 70 - HA LYS+ 63 15.98 +/- 1.41 16.447% * 47.9416% (0.18 10.00 0.02 0.02) = 57.017% kept HG LEU 43 - HA LYS+ 63 14.18 +/- 3.57 37.237% * 6.4858% (0.24 1.00 0.02 0.02) = 17.464% kept HG3 PRO 52 - HA LYS+ 63 15.28 +/- 2.22 21.492% * 10.3198% (0.38 1.00 0.02 0.02) = 16.038% kept HB2 LYS+ 72 - HA LYS+ 63 20.08 +/- 3.46 4.623% * 10.3198% (0.38 1.00 0.02 0.02) = 3.450% kept HG3 LYS+ 72 - HA LYS+ 63 20.43 +/- 3.52 4.032% * 9.5901% (0.35 1.00 0.02 0.02) = 2.796% kept HG LEU 74 - HA LYS+ 63 16.52 +/- 2.70 13.590% * 2.1711% (0.08 1.00 0.02 0.02) = 2.133% kept HD3 LYS+ 108 - HA LYS+ 63 28.10 +/- 5.03 1.021% * 9.8712% (0.37 1.00 0.02 0.02) = 0.729% HG LEU 9 - HA LYS+ 63 28.82 +/- 6.36 1.558% * 3.3005% (0.12 1.00 0.02 0.02) = 0.372% Distance limit 5.50 A violated in 19 structures by 5.62 A, eliminated. Peak unassigned. Peak 913 (1.48, 1.48, 17.38 ppm): 1 diagonal assignment: QB ALA 70 - QB ALA 70 (0.80) kept Peak 920 (1.15, 1.15, 17.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 923 (0.95, 0.94, 17.31 ppm): 2 diagonal assignments: QG2 ILE 29 - QG2 ILE 29 (0.98) kept HG12 ILE 29 - HG12 ILE 29 (0.67) kept Peak 926 (9.08, 4.13, 58.46 ppm): 2 chemical-shift based assignments, quality = 0.19, support = 4.86, residual support = 27.1: O HN GLU- 54 - HA ARG+ 53 3.51 +/- 0.06 99.624% * 99.5483% (0.19 4.86 27.12) = 99.998% kept HN LYS+ 66 - HA ARG+ 53 10.33 +/- 1.87 0.376% * 0.4517% (0.21 0.02 0.02) = 0.002% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 927 (8.97, 0.02, 16.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 928 (8.61, 0.02, 16.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 929 (8.44, 4.13, 58.51 ppm): 9 chemical-shift based assignments, quality = 0.297, support = 4.18, residual support = 12.4: O HN ARG+ 53 - HA ARG+ 53 2.76 +/- 0.09 98.813% * 97.3511% (0.30 4.18 12.41) = 99.994% kept HN GLU- 75 - HA ARG+ 53 8.74 +/- 2.01 0.625% * 0.4426% (0.28 0.02 0.02) = 0.003% HN LEU 74 - HA ARG+ 53 7.71 +/- 1.65 0.470% * 0.5466% (0.35 0.02 0.26) = 0.003% HN HIS+ 14 - HA ARG+ 53 11.51 +/- 1.68 0.036% * 0.2967% (0.19 0.02 0.02) = 0.000% HN GLY 92 - HA ARG+ 53 12.86 +/- 2.55 0.042% * 0.1206% (0.08 0.02 0.02) = 0.000% HN GLU- 107 - HA ARG+ 53 13.95 +/- 2.72 0.012% * 0.2287% (0.15 0.02 0.02) = 0.000% HN LYS+ 113 - HA ARG+ 53 24.72 +/- 5.15 0.001% * 0.3206% (0.20 0.02 0.02) = 0.000% HN HIS+ 6 - HA ARG+ 53 25.00 +/- 3.96 0.000% * 0.2506% (0.16 0.02 0.02) = 0.000% HN CYS 123 - HA ARG+ 53 46.57 +/-11.03 0.000% * 0.4426% (0.28 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 930 (7.34, 0.02, 16.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 931 (4.87, 0.02, 16.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 932 (4.29, 4.13, 58.46 ppm): 15 chemical-shift based assignments, quality = 0.152, support = 3.18, residual support = 46.0: HA PRO 52 - HA ARG+ 53 4.59 +/- 0.17 50.800% * 31.6300% (0.19 2.16 48.36) = 56.973% kept HD3 PRO 52 - HA ARG+ 53 5.20 +/- 0.57 26.964% * 39.9094% (0.10 4.96 48.36) = 38.156% kept HA PRO 104 - HA ARG+ 53 9.65 +/- 3.90 6.265% * 13.4888% (0.13 1.27 0.02) = 2.996% kept HA VAL 73 - HA ARG+ 53 8.79 +/- 1.89 4.147% * 12.4193% (0.18 0.86 0.02) = 1.826% kept HA GLU- 18 - HA ARG+ 53 10.74 +/- 2.96 6.245% * 0.0798% (0.05 0.02 0.02) = 0.018% HD3 PRO 59 - HA ARG+ 53 10.62 +/- 2.01 0.719% * 0.2930% (0.19 0.02 0.02) = 0.007% HA GLU- 75 - HA ARG+ 53 9.86 +/- 2.10 1.331% * 0.1245% (0.08 0.02 0.02) = 0.006% HA GLU- 56 - HA ARG+ 53 7.95 +/- 0.94 2.511% * 0.0623% (0.04 0.02 0.02) = 0.006% HA THR 106 - HA ARG+ 53 12.62 +/- 2.77 0.272% * 0.4035% (0.26 0.02 0.02) = 0.004% HA ALA 91 - HA ARG+ 53 14.36 +/- 2.90 0.298% * 0.3083% (0.20 0.02 0.02) = 0.003% HA VAL 65 - HA ARG+ 53 12.27 +/- 1.84 0.267% * 0.2610% (0.17 0.02 0.02) = 0.002% HA LEU 90 - HA ARG+ 53 16.27 +/- 3.03 0.058% * 0.3817% (0.24 0.02 0.02) = 0.001% HA ARG+ 84 - HA ARG+ 53 16.68 +/- 2.97 0.077% * 0.2447% (0.15 0.02 0.02) = 0.001% HA SER 85 - HA ARG+ 53 18.26 +/- 2.67 0.026% * 0.2930% (0.19 0.02 0.02) = 0.000% HA ILE 29 - HA ARG+ 53 19.80 +/- 3.53 0.020% * 0.1006% (0.06 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 933 (4.12, 4.12, 58.42 ppm): 1 diagonal assignment: HA ARG+ 53 - HA ARG+ 53 (0.21) kept Peak 934 (3.74, 3.73, 58.36 ppm): 1 diagonal assignment: HA LEU 43 - HA LEU 43 (0.91) kept Peak 935 (2.25, 0.02, 16.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 938 (1.90, 4.13, 58.43 ppm): 13 chemical-shift based assignments, quality = 0.0776, support = 4.58, residual support = 45.8: T HD3 PRO 52 - HA ARG+ 53 5.20 +/- 0.57 51.216% * 80.3829% (0.07 10.00 4.96 48.36) = 88.186% kept HB3 GLU- 54 - HA ARG+ 53 5.54 +/- 0.12 30.806% * 17.8277% (0.17 1.00 1.69 27.12) = 11.764% kept HB3 GLU- 56 - HA ARG+ 53 7.64 +/- 1.56 11.430% * 0.0850% (0.07 1.00 0.02 0.02) = 0.021% HB3 GLN 102 - HA ARG+ 53 9.94 +/- 3.00 4.418% * 0.1999% (0.16 1.00 0.02 0.02) = 0.019% HB3 GLN 16 - HA ARG+ 53 9.64 +/- 1.53 1.921% * 0.2388% (0.19 1.00 0.02 0.02) = 0.010% HD3 LYS+ 63 - HA ARG+ 53 15.93 +/- 2.45 0.098% * 0.1449% (0.12 1.00 0.02 0.02) = 0.000% HB2 GLU- 10 - HA ARG+ 53 18.40 +/- 2.89 0.039% * 0.1999% (0.16 1.00 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA ARG+ 53 17.99 +/- 2.91 0.051% * 0.1234% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - HA ARG+ 53 22.77 +/- 3.16 0.011% * 0.0545% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 23 - HA ARG+ 53 23.96 +/- 3.28 0.007% * 0.0765% (0.06 1.00 0.02 0.02) = 0.000% HB3 MET 118 - HA ARG+ 53 36.27 +/- 8.06 0.002% * 0.2469% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA ARG+ 53 41.36 +/- 9.52 0.001% * 0.1449% (0.12 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - HA ARG+ 53 47.88 +/-11.24 0.000% * 0.2747% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 1 structures by 0.18 A, kept. Peak 939 (1.68, 1.68, 17.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 940 (1.65, 0.02, 16.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 941 (1.16, 3.74, 58.38 ppm): 7 chemical-shift based assignments, quality = 0.833, support = 0.02, residual support = 0.02: HG3 PRO 59 - HA LEU 43 15.32 +/- 5.04 27.841% * 19.4419% (0.96 0.02 0.02) = 36.939% kept HB3 LYS+ 66 - HA LEU 43 14.52 +/- 2.23 22.240% * 14.9907% (0.74 0.02 0.02) = 22.752% kept HG LEU 74 - HA LEU 43 16.56 +/- 1.63 10.664% * 19.3134% (0.96 0.02 0.02) = 14.055% kept QG2 THR 106 - HA LEU 43 20.50 +/- 5.67 10.043% * 17.5918% (0.87 0.02 0.02) = 12.057% kept HB ILE 68 - HA LEU 43 15.03 +/- 2.46 23.014% * 4.8912% (0.24 0.02 0.02) = 7.682% kept HB2 LEU 74 - HA LEU 43 18.06 +/- 2.30 5.952% * 15.7069% (0.78 0.02 0.02) = 6.380% kept HD3 LYS+ 111 - HA LEU 43 33.58 +/- 7.61 0.245% * 8.0642% (0.40 0.02 0.02) = 0.135% Distance limit 5.50 A violated in 19 structures by 4.94 A, eliminated. Peak unassigned. Peak 942 (1.09, 0.02, 16.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 945 (0.69, 0.02, 16.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 946 (0.18, 0.03, 16.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 947 (0.02, 0.02, 16.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 948 (-0.11, 3.73, 58.40 ppm): 1 chemical-shift based assignment, quality = 0.944, support = 3.45, residual support = 35.7: T QD1 LEU 43 - HA LEU 43 3.00 +/- 0.49 100.000% *100.0000% (0.94 10.00 3.45 35.73) = 100.000% kept Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 949 (-0.25, 0.03, 16.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 950 (8.25, 0.72, 16.73 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 5.97, residual support = 44.1: HN SER 49 - QG2 ILE 48 3.01 +/- 0.79 69.044% * 80.4207% (0.36 6.38 46.71) = 92.476% kept HN LEU 67 - QG2 ILE 48 4.56 +/- 1.77 26.925% * 16.7396% (0.53 0.90 11.97) = 7.507% kept HN GLY 58 - QG2 ILE 48 7.03 +/- 1.81 2.670% * 0.3232% (0.46 0.02 0.02) = 0.014% HN VAL 94 - QG2 ILE 48 8.81 +/- 2.50 1.050% * 0.0602% (0.09 0.02 0.02) = 0.001% HN GLN 16 - QG2 ILE 48 10.92 +/- 2.48 0.201% * 0.2520% (0.36 0.02 0.02) = 0.001% HN THR 106 - QG2 ILE 48 14.45 +/- 3.79 0.093% * 0.4109% (0.59 0.02 0.02) = 0.001% HN GLU- 12 - QG2 ILE 48 15.23 +/- 2.30 0.009% * 0.4109% (0.59 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 ILE 48 17.57 +/- 2.69 0.003% * 0.3718% (0.53 0.02 0.02) = 0.000% HN ASN 89 - QG2 ILE 48 17.31 +/- 3.33 0.003% * 0.0687% (0.10 0.02 0.02) = 0.000% HN HIS+ 7 - QG2 ILE 48 20.83 +/- 3.25 0.001% * 0.1996% (0.29 0.02 0.02) = 0.000% HN ASP- 115 - QG2 ILE 48 28.49 +/- 6.41 0.000% * 0.3861% (0.55 0.02 0.02) = 0.000% HN MET 118 - QG2 ILE 48 33.23 +/- 8.30 0.000% * 0.3564% (0.51 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 951 (7.31, 0.71, 16.70 ppm): 8 chemical-shift based assignments, quality = 0.496, support = 6.18, residual support = 94.5: HN ILE 48 - QG2 ILE 48 3.10 +/- 0.71 90.559% * 58.6094% (0.49 6.26 97.30) = 96.890% kept HN VAL 47 - QG2 ILE 48 5.20 +/- 0.80 4.193% * 40.4762% (0.57 3.71 8.63) = 3.098% kept HE21 GLN 16 - QG2 ILE 48 8.45 +/- 1.90 1.387% * 0.2523% (0.66 0.02 0.02) = 0.006% HZ2 TRP 51 - QG2 ILE 48 9.58 +/- 2.17 2.199% * 0.0758% (0.20 0.02 0.30) = 0.003% QE PHE 34 - QG2 ILE 48 8.92 +/- 1.92 0.752% * 0.0758% (0.20 0.02 0.02) = 0.001% QD PHE 34 - QG2 ILE 48 9.61 +/- 1.63 0.281% * 0.1980% (0.52 0.02 0.02) = 0.001% HZ PHE 34 - QG2 ILE 48 9.88 +/- 2.41 0.618% * 0.0758% (0.20 0.02 0.02) = 0.001% HN ARG+ 84 - QG2 ILE 48 16.65 +/- 2.79 0.012% * 0.2366% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 952 (4.37, 0.72, 16.75 ppm): 16 chemical-shift based assignments, quality = 0.289, support = 0.72, residual support = 0.577: HA TRP 51 - QG2 ILE 48 5.81 +/- 1.48 34.400% * 43.7899% (0.33 0.74 0.30) = 73.194% kept HD3 PRO 52 - QG2 ILE 48 6.71 +/- 1.52 12.974% * 30.4048% (0.20 0.84 1.15) = 19.167% kept HB THR 61 - QG2 ILE 48 7.35 +/- 1.81 22.445% * 5.3476% (0.11 0.26 2.34) = 5.832% kept HA LYS+ 60 - QG2 ILE 48 8.20 +/- 1.85 11.752% * 1.8693% (0.52 0.02 0.02) = 1.067% kept HA ASN 57 - QG2 ILE 48 8.80 +/- 1.83 4.703% * 1.6690% (0.46 0.02 0.02) = 0.381% HA VAL 94 - QG2 ILE 48 8.43 +/- 2.81 11.955% * 0.3216% (0.09 0.02 0.02) = 0.187% HA VAL 73 - QG2 ILE 48 10.27 +/- 1.99 1.292% * 2.0843% (0.58 0.02 0.02) = 0.131% HA THR 38 - QG2 ILE 48 13.29 +/- 1.04 0.201% * 2.0115% (0.56 0.02 0.02) = 0.020% HA ALA 37 - QG2 ILE 48 14.76 +/- 1.19 0.126% * 1.7410% (0.48 0.02 0.02) = 0.011% HA2 GLY 26 - QG2 ILE 48 18.62 +/- 3.42 0.030% * 2.0115% (0.56 0.02 0.02) = 0.003% HA1 GLY 26 - QG2 ILE 48 18.63 +/- 3.64 0.036% * 1.4317% (0.40 0.02 0.02) = 0.002% HA MET 1 - QG2 ILE 48 25.68 +/- 5.58 0.014% * 1.6690% (0.46 0.02 0.02) = 0.001% HA SER 88 - QG2 ILE 48 18.92 +/- 3.53 0.045% * 0.5197% (0.14 0.02 0.02) = 0.001% HB3 HIS+ 4 - QG2 ILE 48 22.72 +/- 3.02 0.011% * 2.0797% (0.57 0.02 0.02) = 0.001% HA HIS+ 3 - QG2 ILE 48 23.28 +/- 3.64 0.013% * 1.1800% (0.33 0.02 0.02) = 0.001% HA LYS+ 117 - QG2 ILE 48 32.44 +/- 7.69 0.004% * 1.8693% (0.52 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.05 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 953 (3.44, 0.72, 16.73 ppm): 7 chemical-shift based assignments, quality = 0.203, support = 5.05, residual support = 82.4: O T HA ILE 48 - QG2 ILE 48 2.69 +/- 0.36 89.179% * 19.4997% (0.12 10.00 6.03 97.30) = 81.410% kept T HA VAL 62 - QG2 ILE 48 4.72 +/- 1.21 9.455% * 37.1421% (0.58 10.00 0.75 19.14) = 16.440% kept T HD3 PRO 52 - QG2 ILE 48 6.71 +/- 1.52 1.067% * 43.0117% (0.60 10.00 0.84 1.15) = 2.149% kept HB2 SER 69 - QG2 ILE 48 8.96 +/- 2.13 0.273% * 0.1035% (0.61 1.00 0.02 0.02) = 0.001% HA THR 39 - QG2 ILE 48 12.52 +/- 1.36 0.016% * 0.0896% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 80 - QG2 ILE 48 15.51 +/- 3.02 0.008% * 0.0481% (0.28 1.00 0.02 0.02) = 0.000% HB THR 79 - QG2 ILE 48 17.92 +/- 2.56 0.002% * 0.1052% (0.62 1.00 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 954 (1.74, 0.72, 16.71 ppm): 7 chemical-shift based assignments, quality = 0.357, support = 6.23, residual support = 97.3: O HB ILE 48 - QG2 ILE 48 2.12 +/- 0.01 98.367% * 93.4041% (0.36 6.23 97.30) = 99.979% kept HD3 PRO 52 - QG2 ILE 48 6.71 +/- 1.52 0.266% * 5.0943% (0.14 0.84 1.15) = 0.015% HB3 GLU- 50 - QG2 ILE 48 5.71 +/- 1.41 0.933% * 0.5394% (0.64 0.02 0.35) = 0.005% HB VAL 94 - QG2 ILE 48 8.46 +/- 2.57 0.393% * 0.2776% (0.33 0.02 0.02) = 0.001% HB2 GLN 16 - QG2 ILE 48 9.94 +/- 2.40 0.040% * 0.1945% (0.23 0.02 0.02) = 0.000% HB2 ARG+ 84 - QG2 ILE 48 18.14 +/- 2.81 0.000% * 0.2344% (0.28 0.02 0.02) = 0.000% HB2 HIS+ 7 - QG2 ILE 48 20.50 +/- 3.41 0.000% * 0.2557% (0.30 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 955 (1.47, 0.72, 16.70 ppm): 4 chemical-shift based assignments, quality = 0.605, support = 4.03, residual support = 10.7: HB3 LEU 67 - QG2 ILE 48 5.24 +/- 2.40 67.267% * 68.1140% (0.65 1.00 4.41 11.97) = 89.637% kept T HG LEU 74 - QG2 ILE 48 8.07 +/- 2.12 16.733% * 31.5428% (0.18 10.00 0.75 0.02) = 10.326% kept HG3 PRO 52 - QG2 ILE 48 7.48 +/- 1.78 12.634% * 0.0815% (0.17 1.00 0.02 1.15) = 0.020% QB ALA 70 - QG2 ILE 48 9.84 +/- 2.02 3.367% * 0.2617% (0.55 1.00 0.02 0.02) = 0.017% Distance limit 5.15 A violated in 1 structures by 0.08 A, kept. Peak 960 (0.72, 0.72, 16.73 ppm): 1 diagonal assignment: QG2 ILE 48 - QG2 ILE 48 (0.53) kept Peak 963 (0.40, 0.72, 16.73 ppm): 2 chemical-shift based assignments, quality = 0.552, support = 5.44, residual support = 97.3: T QD1 ILE 48 - QG2 ILE 48 2.03 +/- 0.39 75.734% * 50.0000% (0.55 10.00 5.57 97.30) = 75.734% kept O T HG12 ILE 48 - QG2 ILE 48 2.65 +/- 0.36 24.266% * 50.0000% (0.55 10.00 5.01 97.30) = 24.266% kept Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 966 (9.09, 4.24, 57.49 ppm): 6 chemical-shift based assignments, quality = 0.179, support = 3.93, residual support = 13.7: O HN GLU- 54 - HA GLU- 54 2.83 +/- 0.05 92.919% * 98.4430% (0.18 3.93 13.70) = 99.984% kept HN LYS+ 66 - HA GLU- 56 7.66 +/- 2.97 6.387% * 0.1958% (0.07 0.02 0.02) = 0.014% HN GLU- 54 - HA GLU- 56 7.01 +/- 0.84 0.558% * 0.1729% (0.06 0.02 0.02) = 0.001% HN LYS+ 66 - HA GLU- 54 9.97 +/- 2.55 0.129% * 0.5679% (0.20 0.02 0.02) = 0.001% HN GLU- 54 - HA ASP- 82 17.03 +/- 3.23 0.006% * 0.2909% (0.10 0.02 0.02) = 0.000% HN LYS+ 66 - HA ASP- 82 19.86 +/- 3.22 0.002% * 0.3294% (0.12 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 967 (7.82, 4.24, 57.54 ppm): 10 chemical-shift based assignments, quality = 0.284, support = 2.73, residual support = 12.0: O HN LYS+ 55 - HA GLU- 54 3.35 +/- 0.18 97.670% * 97.2441% (0.28 2.73 12.03) = 99.988% kept HE22 GLN 16 - HA GLU- 54 10.27 +/- 1.90 1.368% * 0.5516% (0.22 0.02 0.02) = 0.008% HN LYS+ 63 - HA GLU- 54 11.85 +/- 3.35 0.317% * 0.9052% (0.36 0.02 0.02) = 0.003% HE21 GLN 16 - HA GLU- 54 9.82 +/- 1.66 0.426% * 0.2402% (0.10 0.02 0.02) = 0.001% HN ALA 93 - HA GLU- 54 14.16 +/- 2.97 0.062% * 0.3680% (0.15 0.02 0.02) = 0.000% HN ALA 93 - HA ASP- 82 13.14 +/- 3.29 0.088% * 0.0916% (0.04 0.02 0.02) = 0.000% HE22 GLN 16 - HA ASP- 82 15.06 +/- 2.79 0.026% * 0.1372% (0.05 0.02 0.02) = 0.000% HN LYS+ 55 - HA ASP- 82 17.16 +/- 3.13 0.018% * 0.1772% (0.07 0.02 0.02) = 0.000% HE21 GLN 16 - HA ASP- 82 14.97 +/- 2.69 0.026% * 0.0598% (0.02 0.02 0.02) = 0.000% HN LYS+ 63 - HA ASP- 82 23.61 +/- 3.17 0.001% * 0.2252% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 972 (2.51, 4.29, 57.24 ppm): 24 chemical-shift based assignments, quality = 0.157, support = 1.92, residual support = 3.34: HA1 GLY 58 - HA GLU- 56 5.91 +/- 0.59 46.252% * 57.9557% (0.16 1.93 3.55) = 92.065% kept HD3 PRO 52 - HA GLU- 75 8.38 +/- 0.73 6.532% * 33.1982% (0.10 1.85 0.88) = 7.448% kept HB3 LYS+ 81 - HA ARG+ 84 6.36 +/- 1.35 34.715% * 0.2574% (0.07 0.02 4.22) = 0.307% HD3 PRO 52 - HA GLU- 56 10.21 +/- 1.88 4.981% * 0.4746% (0.13 0.02 0.02) = 0.081% HB3 LYS+ 81 - HA SER 85 8.96 +/- 1.37 4.355% * 0.4526% (0.12 0.02 0.02) = 0.068% HB3 LYS+ 81 - HA GLU- 75 11.04 +/- 1.74 2.048% * 0.2050% (0.06 0.02 0.02) = 0.014% HA1 GLY 58 - HA GLU- 75 16.67 +/- 2.86 0.411% * 0.4532% (0.12 0.02 0.02) = 0.006% HD3 PRO 52 - HA ARG+ 84 15.00 +/- 2.00 0.268% * 0.4504% (0.12 0.02 0.02) = 0.004% HD3 PRO 52 - HA SER 85 16.78 +/- 1.65 0.111% * 0.7920% (0.21 0.02 0.02) = 0.003% HA1 GLY 58 - HA SER 85 22.78 +/- 3.61 0.026% * 1.0006% (0.27 0.02 0.02) = 0.001% HG3 PRO 35 - HA GLU- 56 21.86 +/- 5.24 0.144% * 0.1645% (0.04 0.02 0.02) = 0.001% HA1 GLY 58 - HA ARG+ 84 22.08 +/- 3.64 0.033% * 0.5690% (0.15 0.02 0.02) = 0.001% HB2 ASP- 36 - HA GLU- 56 22.83 +/- 4.99 0.029% * 0.5283% (0.14 0.02 0.02) = 0.001% HB3 LYS+ 81 - HA GLU- 56 22.37 +/- 3.51 0.027% * 0.2712% (0.07 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 75 25.81 +/- 3.86 0.008% * 0.3992% (0.11 0.02 0.02) = 0.000% HB2 ASP- 36 - HA SER 85 31.36 +/- 4.98 0.003% * 0.8815% (0.24 0.02 0.02) = 0.000% HG3 PRO 35 - HA SER 85 29.42 +/- 4.68 0.008% * 0.2745% (0.07 0.02 0.02) = 0.000% HB2 ASP- 36 - HA ARG+ 84 30.68 +/- 4.44 0.004% * 0.5013% (0.14 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 75 23.81 +/- 2.55 0.015% * 0.1243% (0.03 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 56 32.41 +/- 6.81 0.008% * 0.2036% (0.06 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 75 30.20 +/- 5.69 0.009% * 0.1539% (0.04 0.02 0.02) = 0.000% HG3 PRO 35 - HA ARG+ 84 28.64 +/- 4.01 0.007% * 0.1561% (0.04 0.02 0.02) = 0.000% HB2 ASP- 115 - HA SER 85 35.96 +/- 7.64 0.002% * 0.3398% (0.09 0.02 0.02) = 0.000% HB2 ASP- 115 - HA ARG+ 84 33.94 +/- 7.22 0.003% * 0.1932% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.34 A, kept. Not enough quality. Peak unassigned. Peak 975 (8.82, 4.27, 57.06 ppm): 15 chemical-shift based assignments, quality = 0.745, support = 2.88, residual support = 8.14: O HN ASN 57 - HA GLU- 56 3.12 +/- 0.46 99.767% * 91.1266% (0.75 2.88 8.14) = 99.998% kept HN LYS+ 60 - HA GLU- 56 10.08 +/- 1.53 0.164% * 0.6996% (0.82 0.02 0.02) = 0.001% HN ASN 57 - HA GLU- 75 15.43 +/- 2.90 0.025% * 0.6516% (0.77 0.02 0.02) = 0.000% HN LYS+ 32 - HA LYS+ 108 25.39 +/- 7.03 0.010% * 0.4660% (0.55 0.02 0.02) = 0.000% HN LYS+ 60 - HA GLU- 75 19.42 +/- 3.09 0.006% * 0.7201% (0.85 0.02 0.02) = 0.000% HN ASN 57 - HA LYS+ 108 20.99 +/- 4.75 0.009% * 0.4330% (0.51 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 56 20.29 +/- 3.99 0.004% * 0.6812% (0.80 0.02 0.02) = 0.000% HN ASN 57 - HA SER 85 21.43 +/- 4.22 0.003% * 0.6749% (0.79 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 75 19.85 +/- 3.00 0.002% * 0.7011% (0.83 0.02 0.02) = 0.000% HN LYS+ 60 - HA SER 85 24.99 +/- 4.91 0.002% * 0.7459% (0.88 0.02 0.02) = 0.000% HN ASN 57 - HA ARG+ 84 20.69 +/- 4.02 0.002% * 0.5957% (0.70 0.02 0.02) = 0.000% HN LYS+ 60 - HA LYS+ 108 25.26 +/- 5.35 0.002% * 0.4786% (0.56 0.02 0.02) = 0.000% HN LYS+ 60 - HA ARG+ 84 24.33 +/- 4.51 0.001% * 0.6584% (0.78 0.02 0.02) = 0.000% HN LYS+ 32 - HA SER 85 26.91 +/- 4.82 0.001% * 0.7263% (0.86 0.02 0.02) = 0.000% HN LYS+ 32 - HA ARG+ 84 25.51 +/- 4.40 0.001% * 0.6410% (0.75 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 977 (7.51, 0.83, 15.64 ppm): 6 chemical-shift based assignments, quality = 0.824, support = 0.782, residual support = 1.82: HE21 GLN 16 - QG1 VAL 13 5.34 +/- 0.63 78.005% * 80.9923% (0.83 0.81 1.90) = 95.783% kept HE3 TRP 51 - QG1 VAL 13 8.27 +/- 2.45 20.698% * 13.3533% (0.59 0.19 0.02) = 4.190% kept HN ASP- 82 - QG1 VAL 13 13.67 +/- 2.81 0.667% * 1.0621% (0.44 0.02 0.02) = 0.011% HE21 GLN 16 - QD1 ILE 29 14.74 +/- 1.88 0.254% * 2.0559% (0.86 0.02 0.02) = 0.008% HE3 TRP 51 - QD1 ILE 29 15.92 +/- 3.29 0.337% * 1.4473% (0.60 0.02 0.02) = 0.007% HN ASP- 82 - QD1 ILE 29 22.45 +/- 3.84 0.038% * 1.0890% (0.45 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 980 (4.35, 0.83, 15.60 ppm): 28 chemical-shift based assignments, quality = 0.59, support = 0.963, residual support = 0.319: HA2 GLY 26 - QD1 ILE 29 5.00 +/- 1.53 43.772% * 59.0897% (0.57 1.08 0.32) = 88.069% kept HA1 GLY 26 - QD1 ILE 29 5.60 +/- 1.36 23.939% * 12.6710% (0.87 0.15 0.32) = 10.329% kept HA VAL 73 - QG1 VAL 13 8.77 +/- 2.75 12.991% * 1.8355% (0.95 0.02 0.02) = 0.812% HA VAL 94 - QG1 VAL 13 8.22 +/- 2.83 11.274% * 1.4963% (0.77 0.02 0.02) = 0.574% HD3 PRO 52 - QG1 VAL 13 7.37 +/- 1.10 4.905% * 0.6690% (0.35 0.02 0.02) = 0.112% HB THR 61 - QD1 ILE 29 21.05 +/- 3.95 0.449% * 1.5710% (0.81 0.02 0.02) = 0.024% HA VAL 94 - QD1 ILE 29 16.08 +/- 3.62 0.377% * 1.4502% (0.75 0.02 0.02) = 0.019% HA1 GLY 26 - QG1 VAL 13 16.39 +/- 3.32 0.200% * 1.7249% (0.89 0.02 0.02) = 0.012% HA THR 38 - QD1 ILE 29 14.34 +/- 3.08 0.470% * 0.5590% (0.29 0.02 0.02) = 0.009% HB3 HIS+ 4 - QG1 VAL 13 15.13 +/- 3.31 0.216% * 0.9095% (0.47 0.02 0.02) = 0.007% HA2 GLY 26 - QG1 VAL 13 16.42 +/- 2.99 0.134% * 1.1334% (0.59 0.02 0.02) = 0.005% HA HIS+ 3 - QG1 VAL 13 16.49 +/- 3.04 0.071% * 1.8316% (0.95 0.02 0.02) = 0.004% HA ALA 37 - QD1 ILE 29 15.76 +/- 2.64 0.360% * 0.3172% (0.16 0.02 0.02) = 0.004% HA MET 1 - QG1 VAL 13 19.16 +/- 4.39 0.072% * 1.5608% (0.81 0.02 0.02) = 0.004% HA LYS+ 60 - QD1 ILE 29 21.71 +/- 4.59 0.264% * 0.4032% (0.21 0.02 0.02) = 0.004% HA VAL 73 - QD1 ILE 29 17.02 +/- 2.55 0.045% * 1.7790% (0.92 0.02 0.02) = 0.003% HB THR 61 - QG1 VAL 13 16.85 +/- 2.53 0.042% * 1.6209% (0.84 0.02 0.02) = 0.002% HD3 PRO 52 - QD1 ILE 29 15.46 +/- 2.11 0.090% * 0.6484% (0.34 0.02 0.02) = 0.002% HA THR 38 - QG1 VAL 13 18.87 +/- 3.92 0.066% * 0.5767% (0.30 0.02 0.02) = 0.001% HA HIS+ 3 - QD1 ILE 29 23.31 +/- 6.46 0.018% * 1.7752% (0.92 0.02 0.02) = 0.001% HA ASN 57 - QG1 VAL 13 15.28 +/- 2.83 0.088% * 0.2883% (0.15 0.02 0.02) = 0.001% HA MET 1 - QD1 ILE 29 25.65 +/- 7.36 0.015% * 1.5128% (0.78 0.02 0.02) = 0.001% HA LYS+ 117 - QG1 VAL 13 29.07 +/- 8.02 0.013% * 1.3569% (0.70 0.02 0.02) = 0.001% HA LYS+ 60 - QG1 VAL 13 17.38 +/- 2.44 0.037% * 0.4160% (0.22 0.02 0.02) = 0.001% HA ALA 37 - QG1 VAL 13 20.01 +/- 4.24 0.043% * 0.3272% (0.17 0.02 0.02) = 0.000% HA LYS+ 117 - QD1 ILE 29 31.60 +/-10.77 0.010% * 1.3151% (0.68 0.02 0.02) = 0.000% HB3 HIS+ 4 - QD1 ILE 29 22.07 +/- 5.78 0.012% * 0.8816% (0.46 0.02 0.02) = 0.000% HA ASN 57 - QD1 ILE 29 20.71 +/- 4.32 0.027% * 0.2794% (0.14 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 3 structures by 0.23 A, kept. Peak 984 (3.84, 3.84, 56.96 ppm): 2 diagonal assignments: HA VAL 13 - HA VAL 13 (0.64) kept HA LYS+ 44 - HA LYS+ 44 (0.11) kept Peak 988 (3.28, 0.83, 15.62 ppm): 10 chemical-shift based assignments, quality = 0.917, support = 0.0598, residual support = 0.0196: T HD3 PRO 52 - QG1 VAL 13 7.37 +/- 1.10 20.210% * 29.4810% (0.94 10.00 0.02 0.02) = 55.308% kept HD3 ARG+ 53 - QG1 VAL 13 9.04 +/- 2.40 11.067% * 25.6473% (0.95 1.00 0.17 0.02) = 26.349% kept HA LEU 23 - QD1 ILE 29 5.91 +/- 1.58 61.274% * 2.8411% (0.91 1.00 0.02 0.02) = 16.160% kept T HD3 PRO 52 - QD1 ILE 29 15.46 +/- 2.11 0.339% * 29.1876% (0.93 10.00 0.02 0.02) = 0.918% HE3 LYS+ 63 - QD1 ILE 29 19.99 +/- 4.68 3.384% * 2.9178% (0.93 1.00 0.02 0.02) = 0.917% HE3 LYS+ 66 - QG1 VAL 13 11.87 +/- 2.81 2.316% * 0.5884% (0.19 1.00 0.02 0.02) = 0.126% HD3 ARG+ 53 - QD1 ILE 29 17.67 +/- 3.60 0.266% * 2.9374% (0.94 1.00 0.02 0.02) = 0.073% HE3 LYS+ 63 - QG1 VAL 13 18.12 +/- 2.68 0.220% * 2.9472% (0.94 1.00 0.02 0.02) = 0.060% HA LEU 23 - QG1 VAL 13 16.61 +/- 2.27 0.184% * 2.8696% (0.92 1.00 0.02 0.02) = 0.049% HE3 LYS+ 66 - QD1 ILE 29 17.96 +/- 4.35 0.741% * 0.5826% (0.19 1.00 0.02 0.02) = 0.040% Distance limit 5.50 A violated in 3 structures by 0.21 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 989 (3.08, 0.83, 15.62 ppm): 12 chemical-shift based assignments, quality = 0.889, support = 0.0196, residual support = 0.0196: T HD3 PRO 52 - QG1 VAL 13 7.37 +/- 1.10 36.271% * 39.7354% (0.93 10.00 0.02 0.02) = 88.912% kept HB3 ASP- 25 - QD1 ILE 29 7.03 +/- 2.48 45.702% * 2.7065% (0.63 1.00 0.02 0.02) = 7.631% kept T HD3 PRO 52 - QD1 ILE 29 15.46 +/- 2.11 0.582% * 39.0949% (0.92 10.00 0.02 0.02) = 1.404% kept HB3 HIS+ 8 - QG1 VAL 13 11.86 +/- 2.49 8.245% * 1.5030% (0.35 1.00 0.02 0.02) = 0.764% HB2 LYS+ 78 - QG1 VAL 13 14.02 +/- 3.08 2.986% * 2.9080% (0.68 1.00 0.02 0.02) = 0.536% HA VAL 47 - QG1 VAL 13 12.72 +/- 2.89 2.442% * 2.1069% (0.49 1.00 0.02 0.02) = 0.317% HA VAL 47 - QD1 ILE 29 14.74 +/- 2.83 1.177% * 2.0730% (0.49 1.00 0.02 0.02) = 0.150% HB3 ASP- 25 - QG1 VAL 13 17.99 +/- 3.27 0.466% * 2.7508% (0.64 1.00 0.02 0.02) = 0.079% HB3 HIS+ 8 - QD1 ILE 29 19.51 +/- 5.60 0.854% * 1.4788% (0.35 1.00 0.02 0.02) = 0.078% HA1 GLY 58 - QG1 VAL 13 14.29 +/- 2.12 0.792% * 1.4022% (0.33 1.00 0.02 0.02) = 0.069% HB2 LYS+ 78 - QD1 ILE 29 22.77 +/- 4.78 0.200% * 2.8611% (0.67 1.00 0.02 0.02) = 0.035% HA1 GLY 58 - QD1 ILE 29 19.57 +/- 3.78 0.282% * 1.3796% (0.32 1.00 0.02 0.02) = 0.024% Distance limit 5.32 A violated in 10 structures by 0.87 A, eliminated. Peak unassigned. Peak 990 (2.64, 4.21, 57.06 ppm): 36 chemical-shift based assignments, quality = 0.294, support = 1.79, residual support = 7.3: O T HB3 ASP- 82 - HA ASP- 82 2.87 +/- 0.20 93.966% * 84.7870% (0.29 10.00 1.79 7.30) = 99.982% kept HA1 GLY 58 - HA GLU- 64 8.34 +/- 2.81 5.236% * 0.2480% (0.77 1.00 0.02 0.02) = 0.016% T HD3 PRO 52 - HA GLU- 12 13.06 +/- 1.77 0.016% * 1.6898% (0.52 10.00 0.02 0.02) = 0.000% T HB3 ASP- 82 - HA GLU- 109 18.17 +/- 5.19 0.007% * 2.8410% (0.88 10.00 0.02 0.02) = 0.000% T HB3 ASP- 82 - HA GLU- 12 18.07 +/- 4.96 0.008% * 1.8749% (0.58 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA GLU- 64 15.30 +/- 1.06 0.005% * 2.0043% (0.62 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA ASP- 82 14.63 +/- 2.45 0.009% * 0.8537% (0.27 10.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 44 12.23 +/- 3.64 0.591% * 0.0132% (0.04 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA GLU- 109 19.60 +/- 2.90 0.001% * 2.5606% (0.79 10.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA GLU- 109 22.07 +/- 6.69 0.047% * 0.0555% (0.17 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA LYS+ 44 13.33 +/- 2.22 0.020% * 0.1066% (0.03 10.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 109 24.02 +/- 5.45 0.006% * 0.3168% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 109 28.50 +/- 9.96 0.030% * 0.0489% (0.15 1.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA GLU- 12 15.32 +/- 4.29 0.021% * 0.0366% (0.11 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 12 20.84 +/- 3.52 0.001% * 0.2091% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 82 - HA GLU- 64 23.20 +/- 3.97 0.001% * 0.2224% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 82 20.90 +/- 3.43 0.001% * 0.1056% (0.33 1.00 0.02 0.02) = 0.000% T HB3 ASP- 82 - HA LYS+ 44 22.93 +/- 4.49 0.001% * 0.1183% (0.04 10.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA ASP- 82 21.68 +/- 5.37 0.005% * 0.0185% (0.06 1.00 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA MET 126 18.12 +/- 1.22 0.002% * 0.0465% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HA ASP- 82 29.71 +/- 8.75 0.004% * 0.0163% (0.05 1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 12 23.86 +/- 4.76 0.002% * 0.0323% (0.10 1.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA LYS+ 44 16.48 +/- 4.04 0.016% * 0.0023% (0.01 1.00 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 12 44.60 +/-12.92 0.000% * 0.0713% (0.22 1.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA GLU- 64 23.07 +/- 3.66 0.001% * 0.0434% (0.13 1.00 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 64 50.81 +/-14.06 0.000% * 0.0846% (0.26 1.00 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 109 33.31 +/- 3.93 0.000% * 0.1081% (0.34 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA MET 126 56.48 +/-11.16 0.000% * 1.1007% (0.34 10.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 64 30.86 +/- 4.76 0.000% * 0.0383% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HA LYS+ 44 22.11 +/- 3.50 0.001% * 0.0020% (0.01 1.00 0.02 0.02) = 0.000% HB3 ASP- 82 - HA MET 126 54.47 +/-11.51 0.000% * 0.1221% (0.38 1.00 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA ASP- 82 43.26 +/-10.01 0.000% * 0.0360% (0.11 1.00 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA LYS+ 44 49.30 +/-14.62 0.000% * 0.0045% (0.01 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA MET 126 57.74 +/-14.14 0.000% * 0.1362% (0.42 1.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA MET 126 56.07 +/-13.00 0.000% * 0.0238% (0.07 1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HA MET 126 58.55 +/-16.59 0.000% * 0.0210% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 991 (2.29, 4.27, 56.99 ppm): 25 chemical-shift based assignments, quality = 0.602, support = 3.3, residual support = 3.61: HB2 PRO 86 - HA SER 85 5.53 +/- 0.06 24.961% * 18.7543% (0.93 1.00 3.12 4.12) = 42.914% kept HB3 PRO 86 - HA SER 85 5.02 +/- 0.04 44.441% * 8.6400% (0.30 1.00 4.41 4.12) = 35.199% kept T HD3 PRO 52 - HA GLU- 75 8.38 +/- 0.73 2.525% * 61.9183% (0.52 10.00 1.85 0.88) = 14.333% kept HA1 GLY 58 - HA GLU- 56 5.91 +/- 0.59 19.283% * 4.1504% (0.33 1.00 1.93 3.55) = 7.337% kept T HG3 GLU- 64 - HA GLU- 56 10.94 +/- 2.79 1.639% * 0.5988% (0.46 10.00 0.02 0.02) = 0.090% T HD3 PRO 52 - HA GLU- 56 10.21 +/- 1.88 1.862% * 0.4835% (0.37 10.00 0.02 0.02) = 0.083% HB2 PRO 86 - HA ARG+ 84 8.88 +/- 0.29 1.496% * 0.1158% (0.89 1.00 0.02 0.02) = 0.016% HB3 PRO 86 - HA ARG+ 84 7.91 +/- 0.42 3.132% * 0.0378% (0.29 1.00 0.02 0.02) = 0.011% T HD3 PRO 52 - HA ARG+ 84 15.00 +/- 2.00 0.093% * 0.6793% (0.52 10.00 0.02 0.02) = 0.006% T HG3 GLU- 64 - HA GLU- 75 21.53 +/- 4.74 0.065% * 0.8285% (0.64 10.00 0.02 0.02) = 0.005% T HD3 PRO 52 - HA SER 85 16.78 +/- 1.65 0.040% * 0.7045% (0.54 10.00 0.02 0.02) = 0.003% T HD3 PRO 52 - HA LYS+ 108 18.25 +/- 2.27 0.028% * 0.3650% (0.28 10.00 0.02 0.02) = 0.001% HA1 GLY 58 - HA GLU- 75 16.67 +/- 2.86 0.164% * 0.0594% (0.46 1.00 0.02 0.02) = 0.001% T HG3 GLU- 64 - HA ARG+ 84 25.62 +/- 4.90 0.009% * 0.8412% (0.65 10.00 0.02 0.02) = 0.001% T HG3 GLU- 64 - HA SER 85 25.34 +/- 5.01 0.007% * 0.8725% (0.67 10.00 0.02 0.02) = 0.001% HB2 PRO 86 - HA GLU- 75 17.50 +/- 2.30 0.037% * 0.1141% (0.88 1.00 0.02 0.02) = 0.000% T HG3 GLU- 64 - HA LYS+ 108 28.84 +/- 5.87 0.005% * 0.4520% (0.35 10.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 108 22.46 +/- 5.06 0.065% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA LYS+ 108 26.86 +/- 6.53 0.032% * 0.0623% (0.48 1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HA GLU- 75 16.59 +/- 2.28 0.051% * 0.0372% (0.29 1.00 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 56 25.20 +/- 5.02 0.009% * 0.0825% (0.64 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA ARG+ 84 22.08 +/- 3.64 0.012% * 0.0603% (0.47 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA SER 85 22.78 +/- 3.61 0.009% * 0.0626% (0.48 1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HA LYS+ 108 25.83 +/- 6.17 0.027% * 0.0203% (0.16 1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HA GLU- 56 24.84 +/- 4.78 0.009% * 0.0269% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.01 A, kept. Peak 992 (2.21, 4.22, 56.98 ppm): 105 chemical-shift based assignments, quality = 0.788, support = 2.9, residual support = 23.4: O T HG3 GLU- 109 - HA GLU- 109 2.67 +/- 0.56 39.668% * 90.4652% (0.79 10.00 2.92 23.68) = 98.903% kept O HG2 MET 126 - HA MET 126 2.81 +/- 0.67 32.938% * 1.1645% (0.20 1.00 1.00 1.00) = 1.057% kept O HG3 MET 126 - HA MET 126 3.03 +/- 0.44 19.111% * 0.0321% (0.28 1.00 0.02 1.00) = 0.017% T HG3 GLU- 107 - HA LYS+ 108 5.22 +/- 1.04 1.328% * 0.2743% (0.24 10.00 0.02 7.81) = 0.010% T HG3 GLU- 107 - HA GLU- 109 7.21 +/- 1.28 0.328% * 0.7709% (0.68 10.00 0.02 0.02) = 0.007% T HG3 GLU- 109 - HA LYS+ 108 5.68 +/- 0.88 0.500% * 0.3219% (0.28 10.00 0.02 9.12) = 0.004% HA1 GLY 58 - HA GLU- 64 8.34 +/- 2.81 1.713% * 0.0212% (0.19 1.00 0.02 0.02) = 0.001% HG3 GLU- 75 - HA ASP- 82 9.39 +/- 3.44 3.953% * 0.0037% (0.03 1.00 0.02 0.02) = 0.000% T HG3 GLU- 107 - HA GLU- 12 19.65 +/- 5.06 0.005% * 0.8333% (0.73 10.00 0.02 0.02) = 0.000% T HG3 GLU- 109 - HA GLU- 12 21.19 +/- 5.74 0.003% * 0.9778% (0.86 10.00 0.02 0.02) = 0.000% HG2 GLN 16 - HA GLU- 12 8.86 +/- 2.26 0.092% * 0.0191% (0.17 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA GLU- 12 13.06 +/- 1.77 0.003% * 0.5396% (0.47 10.00 0.02 0.02) = 0.000% T HG3 GLU- 75 - HA GLU- 12 14.64 +/- 4.20 0.005% * 0.2719% (0.24 10.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 12 13.76 +/- 3.70 0.005% * 0.1528% (0.13 10.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA GLU- 109 12.23 +/- 1.76 0.005% * 0.0875% (0.77 1.00 0.02 0.02) = 0.000% T HG3 GLU- 75 - HA GLU- 109 18.01 +/- 5.06 0.002% * 0.2515% (0.22 10.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HA GLU- 64 13.46 +/- 3.89 0.006% * 0.0598% (0.53 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA ASP- 82 9.67 +/- 3.22 0.146% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HA GLU- 12 17.36 +/- 4.40 0.003% * 0.1052% (0.92 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA GLU- 64 15.30 +/- 1.06 0.001% * 0.3066% (0.27 10.00 0.02 0.02) = 0.000% T HG3 GLU- 75 - HA LYS+ 108 16.56 +/- 4.80 0.003% * 0.0895% (0.08 10.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HA GLU- 12 14.96 +/- 3.57 0.002% * 0.0873% (0.77 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA GLU- 12 14.77 +/- 3.01 0.004% * 0.0489% (0.43 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HA LYS+ 44 13.91 +/- 4.30 0.024% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HG3 GLU- 109 - HA ASP- 82 18.76 +/- 6.53 0.013% * 0.0134% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA GLU- 12 27.17 +/- 8.36 0.002% * 0.0946% (0.83 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA LYS+ 44 13.33 +/- 2.22 0.004% * 0.0380% (0.03 10.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 44 12.23 +/- 3.64 0.054% * 0.0026% (0.02 1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA LYS+ 108 13.41 +/- 2.19 0.004% * 0.0311% (0.27 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA ASP- 82 14.63 +/- 2.45 0.002% * 0.0740% (0.07 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA GLU- 109 19.60 +/- 2.90 0.000% * 0.4992% (0.44 10.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 108 16.53 +/- 4.39 0.002% * 0.0503% (0.04 10.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HA GLU- 64 15.72 +/- 2.37 0.002% * 0.0496% (0.44 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA LYS+ 108 18.25 +/- 2.27 0.000% * 0.1777% (0.16 10.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA GLU- 64 13.37 +/- 2.09 0.002% * 0.0278% (0.24 1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 12 16.13 +/- 3.40 0.003% * 0.0216% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HA GLU- 109 22.66 +/- 5.29 0.001% * 0.0808% (0.71 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 109 24.02 +/- 5.45 0.001% * 0.0345% (0.30 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HA LYS+ 44 11.08 +/- 1.87 0.007% * 0.0061% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 109 14.59 +/- 2.36 0.002% * 0.0200% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HA ASP- 82 18.27 +/- 5.13 0.003% * 0.0120% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HA ASP- 82 12.68 +/- 3.47 0.011% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HA GLU- 109 21.43 +/- 4.24 0.000% * 0.0973% (0.86 1.00 0.02 0.02) = 0.000% HG2 GLN 16 - HA LYS+ 44 16.02 +/- 4.38 0.021% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - HA ASP- 82 16.44 +/- 5.26 0.002% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 109 17.80 +/- 4.70 0.002% * 0.0141% (0.12 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HA LYS+ 108 19.63 +/- 4.17 0.001% * 0.0346% (0.30 1.00 0.02 0.02) = 0.000% HG3 GLU- 75 - HA GLU- 64 21.07 +/- 4.91 0.001% * 0.0154% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HA LYS+ 108 13.47 +/- 1.33 0.002% * 0.0071% (0.06 1.00 0.02 0.02) = 0.000% T HB3 PRO 104 - HA LYS+ 44 17.82 +/- 3.26 0.001% * 0.0152% (0.01 10.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA GLU- 109 19.95 +/- 3.23 0.000% * 0.0452% (0.40 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 108 22.46 +/- 5.06 0.001% * 0.0123% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 82 15.22 +/- 2.36 0.002% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 44 13.96 +/- 2.87 0.003% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% T HG3 GLU- 75 - HA LYS+ 44 20.07 +/- 3.83 0.000% * 0.0191% (0.02 10.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HA LYS+ 108 21.31 +/- 4.31 0.000% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% T HG3 GLU- 109 - HA LYS+ 44 28.31 +/- 6.26 0.000% * 0.0688% (0.06 10.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HA ASP- 82 19.26 +/- 4.20 0.001% * 0.0144% (0.13 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 12 20.84 +/- 3.52 0.000% * 0.0373% (0.33 1.00 0.02 0.02) = 0.000% T HG3 GLU- 107 - HA LYS+ 44 25.41 +/- 4.37 0.000% * 0.0587% (0.05 10.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 108 18.60 +/- 3.00 0.000% * 0.0161% (0.14 1.00 0.02 0.02) = 0.000% HG2 GLN 16 - HA GLU- 109 19.30 +/- 3.64 0.000% * 0.0177% (0.16 1.00 0.02 0.02) = 0.000% HG3 GLU- 109 - HA GLU- 64 29.93 +/- 6.37 0.000% * 0.0556% (0.49 1.00 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 12 37.53 +/-11.04 0.000% * 0.0617% (0.54 1.00 0.02 0.02) = 0.000% HG2 GLN 16 - HA LYS+ 108 18.23 +/- 3.69 0.001% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 44 19.08 +/- 3.44 0.000% * 0.0108% (0.01 10.00 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 64 19.19 +/- 3.74 0.000% * 0.0123% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - HA GLU- 64 26.56 +/- 5.26 0.000% * 0.0473% (0.42 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 64 20.41 +/- 3.75 0.000% * 0.0087% (0.08 1.00 0.02 0.02) = 0.000% HG2 GLN 16 - HA ASP- 82 15.99 +/- 3.06 0.001% * 0.0026% (0.02 1.00 0.02 0.02) = 0.000% HG2 GLN 16 - HA GLU- 64 18.92 +/- 2.66 0.000% * 0.0108% (0.10 1.00 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 109 25.16 +/- 2.94 0.000% * 0.0571% (0.50 1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA GLU- 64 35.43 +/- 7.91 0.000% * 0.0537% (0.47 1.00 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 64 44.66 +/-11.81 0.000% * 0.0351% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 118 - HA LYS+ 108 26.21 +/- 3.67 0.000% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 118 - HA MET 126 25.21 +/- 1.90 0.000% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 82 20.90 +/- 3.43 0.000% * 0.0051% (0.04 1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA ASP- 82 26.54 +/- 5.64 0.000% * 0.0130% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA LYS+ 44 33.73 +/- 8.45 0.000% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 118 - HA ASP- 82 36.55 +/- 8.99 0.000% * 0.0085% (0.07 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 12 58.31 +/-14.05 0.000% * 0.1031% (0.91 1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA MET 126 36.93 +/- 4.77 0.000% * 0.0294% (0.26 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 109 47.55 +/- 6.71 0.000% * 0.0954% (0.84 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 12 58.42 +/-13.93 0.000% * 0.0749% (0.66 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA MET 126 56.48 +/-11.16 0.000% * 0.1678% (0.15 10.00 0.02 0.02) = 0.000% HG3 MET 118 - HA LYS+ 44 43.18 +/-11.92 0.000% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 109 47.68 +/- 6.40 0.000% * 0.0693% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 109 - HA MET 126 46.77 +/- 6.25 0.000% * 0.0304% (0.27 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA LYS+ 108 48.38 +/- 6.55 0.000% * 0.0340% (0.30 1.00 0.02 0.02) = 0.000% HG3 GLU- 107 - HA MET 126 47.95 +/- 7.49 0.000% * 0.0259% (0.23 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 64 64.23 +/-14.40 0.000% * 0.0586% (0.51 1.00 0.02 0.02) = 0.000% HG3 GLU- 54 - HA MET 126 55.77 +/-12.97 0.000% * 0.0327% (0.29 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA LYS+ 108 48.52 +/- 6.26 0.000% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA ASP- 82 55.91 +/-12.19 0.000% * 0.0141% (0.12 1.00 0.02 0.02) = 0.000% HB2 GLU- 50 - HA MET 126 57.82 +/-13.56 0.000% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 64 64.46 +/-14.24 0.000% * 0.0426% (0.37 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA ASP- 82 56.08 +/-11.93 0.000% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA MET 126 56.56 +/-11.62 0.000% * 0.0152% (0.13 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA MET 126 57.74 +/-14.14 0.000% * 0.0116% (0.10 1.00 0.02 0.02) = 0.000% HG3 GLU- 75 - HA MET 126 55.22 +/-10.22 0.000% * 0.0085% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 104 - HA MET 126 53.29 +/- 9.53 0.000% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLN 16 - HA MET 126 55.99 +/-11.38 0.000% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 126 - HA LYS+ 44 62.33 +/-15.16 0.000% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA MET 126 55.17 +/-10.64 0.000% * 0.0048% (0.04 1.00 0.02 0.02) = 0.000% HG2 MET 126 - HA LYS+ 44 62.53 +/-15.08 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 994 (1.91, 0.83, 15.60 ppm): 28 chemical-shift based assignments, quality = 0.69, support = 3.25, residual support = 68.2: O HB ILE 29 - QD1 ILE 29 2.35 +/- 0.38 71.824% * 68.4847% (0.69 1.00 3.39 71.79) = 94.918% kept HB2 LEU 23 - QD1 ILE 29 5.37 +/- 2.08 13.088% * 13.0790% (0.90 1.00 0.50 0.02) = 3.303% kept HB3 GLN 16 - QG1 VAL 13 4.35 +/- 1.56 14.714% * 6.2408% (0.19 1.00 1.11 1.90) = 1.772% kept T HD3 PRO 52 - QG1 VAL 13 7.37 +/- 1.10 0.155% * 1.7266% (0.30 10.00 0.02 0.02) = 0.005% HB3 GLN 102 - QG1 VAL 13 10.19 +/- 2.98 0.040% * 0.5115% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - QG1 VAL 13 10.84 +/- 2.52 0.032% * 0.4947% (0.85 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - QG1 VAL 13 9.52 +/- 2.98 0.106% * 0.1270% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD1 ILE 29 19.93 +/- 4.60 0.007% * 0.5520% (0.94 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - QG1 VAL 13 13.27 +/- 3.04 0.007% * 0.5504% (0.94 1.00 0.02 0.02) = 0.000% HB3 GLN 102 - QD1 ILE 29 17.45 +/- 5.63 0.007% * 0.4995% (0.85 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QD1 ILE 29 15.46 +/- 2.11 0.001% * 1.6861% (0.29 10.00 0.02 0.02) = 0.000% HB3 PRO 35 - QD1 ILE 29 14.08 +/- 2.66 0.003% * 0.4831% (0.83 1.00 0.02 0.02) = 0.000% HB ILE 29 - QG1 VAL 13 13.46 +/- 2.04 0.002% * 0.4142% (0.71 1.00 0.02 0.02) = 0.000% HB3 PRO 35 - QG1 VAL 13 18.06 +/- 4.31 0.002% * 0.4947% (0.85 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QG1 VAL 13 20.17 +/- 6.34 0.004% * 0.2141% (0.37 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - QG1 VAL 13 17.30 +/- 2.63 0.001% * 0.5653% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 23 - QG1 VAL 13 16.35 +/- 2.55 0.001% * 0.5395% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 16 - QD1 ILE 29 14.39 +/- 2.27 0.003% * 0.1102% (0.19 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 29 25.02 +/- 9.15 0.001% * 0.2090% (0.36 1.00 0.02 0.02) = 0.000% HB3 GLU- 54 - QD1 ILE 29 18.17 +/- 2.59 0.000% * 0.4831% (0.83 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - QD1 ILE 29 19.92 +/- 3.68 0.000% * 0.5375% (0.92 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - QG1 VAL 13 26.92 +/- 8.12 0.000% * 0.2557% (0.44 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - QD1 ILE 29 18.81 +/- 3.00 0.000% * 0.1240% (0.21 1.00 0.02 0.02) = 0.000% HB3 MET 118 - QG1 VAL 13 30.91 +/- 8.63 0.000% * 0.4142% (0.71 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - QD1 ILE 29 29.89 +/-10.26 0.000% * 0.2497% (0.43 1.00 0.02 0.02) = 0.000% HB3 MET 118 - QD1 ILE 29 33.30 +/-11.19 0.000% * 0.4044% (0.69 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QG1 VAL 13 40.79 +/-10.89 0.000% * 0.2776% (0.47 1.00 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 ILE 29 42.28 +/-12.72 0.000% * 0.2711% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 995 (1.72, 0.83, 15.58 ppm): 8 chemical-shift based assignments, quality = 0.978, support = 0.704, residual support = 1.88: HB2 GLN 16 - QG1 VAL 13 4.57 +/- 1.13 78.708% * 82.0594% (0.99 1.00 0.71 1.90) = 99.067% kept T HD3 PRO 52 - QG1 VAL 13 7.37 +/- 1.10 9.771% * 4.6652% (0.20 10.00 0.02 0.02) = 0.699% HB3 GLU- 50 - QG1 VAL 13 8.89 +/- 2.59 10.033% * 1.2144% (0.52 1.00 0.02 0.02) = 0.187% HB ILE 48 - QG1 VAL 13 11.84 +/- 2.10 0.657% * 2.1834% (0.93 1.00 0.02 0.02) = 0.022% HB2 GLN 16 - QD1 ILE 29 14.19 +/- 2.17 0.203% * 2.1983% (0.94 1.00 0.02 0.02) = 0.007% T HD3 PRO 52 - QD1 ILE 29 15.46 +/- 2.11 0.095% * 4.4432% (0.19 10.00 0.02 0.02) = 0.006% HB3 GLU- 50 - QD1 ILE 29 14.46 +/- 3.33 0.349% * 1.1566% (0.49 1.00 0.02 0.02) = 0.006% HB ILE 48 - QD1 ILE 29 15.55 +/- 2.78 0.184% * 2.0795% (0.89 1.00 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 1 structures by 0.13 A, kept. Peak 996 (1.56, 0.83, 15.61 ppm): 24 chemical-shift based assignments, quality = 0.792, support = 3.05, residual support = 64.4: O HG13 ILE 29 - QD1 ILE 29 2.14 +/- 0.02 90.174% * 27.6532% (0.79 1.00 3.31 71.79) = 89.744% kept T HG LEU 17 - QG1 VAL 13 6.20 +/- 1.95 4.227% * 67.2175% (0.86 10.00 0.73 0.02) = 10.226% kept HB3 LEU 90 - QG1 VAL 13 15.04 +/- 4.92 2.590% * 0.1883% (0.89 1.00 0.02 0.02) = 0.018% HB3 LEU 90 - QD1 ILE 29 21.67 +/- 6.20 0.441% * 0.1845% (0.87 1.00 0.02 0.02) = 0.003% HB ILE 19 - QD1 ILE 29 8.40 +/- 2.02 0.376% * 0.1734% (0.82 1.00 0.02 0.02) = 0.002% HB3 LEU 23 - QD1 ILE 29 6.16 +/- 1.69 0.791% * 0.0750% (0.35 1.00 0.02 0.02) = 0.002% QG2 THR 24 - QD1 ILE 29 7.26 +/- 1.76 0.325% * 0.1452% (0.68 1.00 0.02 0.02) = 0.002% HB3 LYS+ 32 - QD1 ILE 29 6.89 +/- 1.97 0.770% * 0.0445% (0.21 1.00 0.02 0.02) = 0.001% T HD3 PRO 52 - QG1 VAL 13 7.37 +/- 1.10 0.081% * 0.2884% (0.14 10.00 0.02 0.02) = 0.001% HB ILE 19 - QG1 VAL 13 9.03 +/- 2.76 0.125% * 0.1769% (0.83 1.00 0.02 0.02) = 0.001% HB2 PRO 31 - QD1 ILE 29 8.15 +/- 1.16 0.044% * 0.1213% (0.57 1.00 0.02 0.02) = 0.000% T HG LEU 17 - QD1 ILE 29 14.53 +/- 1.84 0.002% * 1.7929% (0.84 10.00 0.02 0.02) = 0.000% HB3 LEU 9 - QG1 VAL 13 11.42 +/- 1.97 0.008% * 0.1883% (0.89 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - QG1 VAL 13 13.24 +/- 3.14 0.029% * 0.0454% (0.21 1.00 0.02 0.02) = 0.000% HB2 PRO 31 - QG1 VAL 13 13.91 +/- 3.46 0.007% * 0.1237% (0.58 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - QD1 ILE 29 21.69 +/- 5.31 0.002% * 0.1891% (0.89 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - QG1 VAL 13 14.15 +/- 2.01 0.002% * 0.1704% (0.80 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QD1 ILE 29 15.46 +/- 2.11 0.001% * 0.2827% (0.13 10.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - QG1 VAL 13 17.51 +/- 2.85 0.002% * 0.1704% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - QD1 ILE 29 21.78 +/- 4.86 0.001% * 0.1670% (0.79 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - QG1 VAL 13 17.23 +/- 2.51 0.001% * 0.1929% (0.91 1.00 0.02 0.02) = 0.000% QG2 THR 24 - QG1 VAL 13 16.27 +/- 2.46 0.001% * 0.1481% (0.70 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - QD1 ILE 29 19.38 +/- 3.88 0.000% * 0.1845% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - QG1 VAL 13 17.12 +/- 2.42 0.001% * 0.0765% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 997 (0.92, 4.29, 57.07 ppm): 72 chemical-shift based assignments, quality = 0.277, support = 1.24, residual support = 1.1: QG2 VAL 73 - HA GLU- 75 4.94 +/- 1.45 21.844% * 15.2447% (0.32 0.93 0.48) = 51.436% kept HG LEU 74 - HA GLU- 75 6.50 +/- 0.40 2.744% * 36.6211% (0.20 3.50 5.31) = 15.520% kept QD1 LEU 17 - HA GLU- 75 5.75 +/- 1.71 15.795% * 5.9815% (0.25 0.47 0.02) = 14.594% kept QG2 VAL 87 - HA SER 85 6.27 +/- 0.63 4.173% * 17.2510% (0.29 1.18 0.23) = 11.119% kept HG2 LYS+ 78 - HA ARG+ 84 9.07 +/- 2.95 6.837% * 4.9506% (0.23 0.42 0.02) = 5.228% kept QG2 VAL 73 - HA ARG+ 84 9.82 +/- 2.46 0.913% * 5.6872% (0.46 0.24 0.02) = 0.802% QG2 VAL 99 - HA GLU- 75 9.57 +/- 3.30 8.244% * 0.3307% (0.32 0.02 0.02) = 0.421% QG2 VAL 62 - HA GLU- 56 6.67 +/- 3.26 18.727% * 0.0878% (0.09 0.02 0.02) = 0.254% HG2 LYS+ 78 - HA SER 85 10.39 +/- 4.20 4.570% * 0.3175% (0.31 0.02 0.02) = 0.224% QG1 VAL 105 - HA GLU- 75 8.91 +/- 2.88 3.067% * 0.2423% (0.24 0.02 0.02) = 0.115% HG13 ILE 68 - HA GLU- 75 9.87 +/- 1.86 1.314% * 0.1624% (0.16 0.02 0.02) = 0.033% QD1 LEU 67 - HA GLU- 56 9.32 +/- 2.52 2.217% * 0.0962% (0.09 0.02 0.02) = 0.033% QG2 VAL 105 - HA GLU- 75 9.55 +/- 3.15 1.530% * 0.1030% (0.10 0.02 0.02) = 0.024% QG2 VAL 73 - HA SER 85 11.64 +/- 2.40 0.184% * 0.6394% (0.63 0.02 0.02) = 0.018% QG2 VAL 73 - HA GLU- 56 11.93 +/- 2.63 0.489% * 0.2293% (0.22 0.02 0.02) = 0.017% HG LEU 74 - HA GLU- 56 11.40 +/- 2.42 0.710% * 0.1466% (0.14 0.02 0.02) = 0.016% QD1 ILE 100 - HA GLU- 75 10.11 +/- 3.50 1.011% * 0.0869% (0.09 0.02 0.02) = 0.014% QD1 LEU 17 - HA GLU- 56 11.14 +/- 2.22 0.482% * 0.1788% (0.18 0.02 0.02) = 0.013% HG2 LYS+ 78 - HA GLU- 75 9.42 +/- 1.70 0.520% * 0.1624% (0.16 0.02 0.02) = 0.013% QG1 VAL 47 - HA GLU- 56 11.64 +/- 2.80 1.024% * 0.0798% (0.08 0.02 0.02) = 0.013% QG2 VAL 87 - HA ARG+ 84 9.27 +/- 0.55 0.355% * 0.2156% (0.21 0.02 0.02) = 0.012% QG1 VAL 105 - HA GLU- 56 13.22 +/- 4.20 0.373% * 0.1699% (0.17 0.02 0.02) = 0.010% HG12 ILE 68 - HA GLU- 75 10.17 +/- 1.86 0.507% * 0.1030% (0.10 0.02 0.02) = 0.008% QG2 VAL 105 - HA SER 85 15.88 +/- 4.42 0.223% * 0.2013% (0.20 0.02 0.02) = 0.007% QD1 LEU 67 - HA GLU- 75 13.17 +/- 2.36 0.291% * 0.1372% (0.13 0.02 0.02) = 0.006% QD1 LEU 17 - HA ARG+ 84 11.46 +/- 1.84 0.096% * 0.3676% (0.36 0.02 0.02) = 0.005% HG13 ILE 68 - HA GLU- 56 11.35 +/- 2.33 0.216% * 0.1139% (0.11 0.02 0.02) = 0.004% QG2 VAL 62 - HA GLU- 75 14.26 +/- 3.46 0.195% * 0.1252% (0.12 0.02 0.02) = 0.004% QD1 LEU 17 - HA SER 85 13.22 +/- 1.86 0.046% * 0.4985% (0.49 0.02 0.02) = 0.004% QG2 VAL 99 - HA ARG+ 84 16.03 +/- 2.68 0.046% * 0.4767% (0.47 0.02 0.02) = 0.003% QG1 VAL 105 - HA ARG+ 84 13.68 +/- 4.00 0.055% * 0.3493% (0.34 0.02 0.02) = 0.003% HG12 ILE 68 - HA GLU- 56 11.13 +/- 2.33 0.263% * 0.0722% (0.07 0.02 0.02) = 0.003% HG LEU 74 - HA ARG+ 84 13.13 +/- 2.08 0.063% * 0.3014% (0.30 0.02 0.02) = 0.003% QG1 VAL 105 - HA SER 85 15.39 +/- 3.96 0.038% * 0.4737% (0.46 0.02 0.02) = 0.003% QG2 VAL 99 - HA GLU- 56 14.15 +/- 2.68 0.051% * 0.2319% (0.23 0.02 0.02) = 0.002% QD1 LEU 67 - HA SER 85 16.93 +/- 2.56 0.043% * 0.2682% (0.26 0.02 0.02) = 0.002% QG2 VAL 105 - HA GLU- 56 14.04 +/- 3.97 0.139% * 0.0722% (0.07 0.02 0.02) = 0.002% QG2 VAL 99 - HA SER 85 18.28 +/- 2.65 0.015% * 0.6465% (0.63 0.02 0.02) = 0.001% HG LEU 74 - HA SER 85 14.99 +/- 1.52 0.023% * 0.4088% (0.40 0.02 0.02) = 0.001% QG2 VAL 105 - HA ARG+ 84 14.20 +/- 4.31 0.061% * 0.1484% (0.15 0.02 0.02) = 0.001% HG13 ILE 68 - HA ARG+ 84 15.09 +/- 2.56 0.028% * 0.2341% (0.23 0.02 0.02) = 0.001% QG1 VAL 47 - HA GLU- 75 14.68 +/- 2.54 0.057% * 0.1138% (0.11 0.02 0.02) = 0.001% QD1 LEU 67 - HA ARG+ 84 16.55 +/- 2.63 0.031% * 0.1977% (0.19 0.02 0.02) = 0.001% HG13 ILE 68 - HA SER 85 16.40 +/- 2.64 0.017% * 0.3175% (0.31 0.02 0.02) = 0.001% HG12 ILE 68 - HA ARG+ 84 14.79 +/- 2.48 0.031% * 0.1484% (0.15 0.02 0.02) = 0.001% HG12 ILE 68 - HA SER 85 15.93 +/- 2.46 0.020% * 0.2013% (0.20 0.02 0.02) = 0.001% QD1 ILE 100 - HA GLU- 56 15.37 +/- 3.20 0.063% * 0.0609% (0.06 0.02 0.02) = 0.001% HG3 LYS+ 63 - HA GLU- 56 12.46 +/- 2.69 0.070% * 0.0521% (0.05 0.02 0.02) = 0.001% QG2 VAL 87 - HA GLU- 75 16.18 +/- 1.76 0.017% * 0.1496% (0.15 0.02 0.02) = 0.000% QG2 VAL 62 - HA SER 85 18.98 +/- 3.49 0.010% * 0.2448% (0.24 0.02 0.02) = 0.000% QD1 ILE 100 - HA ARG+ 84 16.99 +/- 3.32 0.017% * 0.1252% (0.12 0.02 0.02) = 0.000% QG1 VAL 47 - HA SER 85 20.15 +/- 4.20 0.008% * 0.2225% (0.22 0.02 0.02) = 0.000% QG2 VAL 62 - HA ARG+ 84 18.55 +/- 3.63 0.010% * 0.1805% (0.18 0.02 0.02) = 0.000% HG12 ILE 29 - HA ARG+ 84 25.33 +/- 5.65 0.009% * 0.1977% (0.19 0.02 0.02) = 0.000% QG2 ILE 29 - HA GLU- 75 16.80 +/- 2.89 0.017% * 0.1030% (0.10 0.02 0.02) = 0.000% QG1 VAL 47 - HA ARG+ 84 19.21 +/- 3.63 0.010% * 0.1641% (0.16 0.02 0.02) = 0.000% HG12 ILE 29 - HA GLU- 75 20.37 +/- 3.97 0.012% * 0.1372% (0.13 0.02 0.02) = 0.000% HG12 ILE 29 - HA SER 85 26.91 +/- 6.24 0.006% * 0.2682% (0.26 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA GLU- 56 19.41 +/- 3.43 0.012% * 0.1139% (0.11 0.02 0.02) = 0.000% QD1 ILE 100 - HA SER 85 19.57 +/- 3.42 0.007% * 0.1699% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA GLU- 75 21.19 +/- 4.18 0.014% * 0.0743% (0.07 0.02 0.02) = 0.000% QG2 ILE 29 - HA SER 85 22.45 +/- 4.77 0.005% * 0.2013% (0.20 0.02 0.02) = 0.000% QG2 ILE 29 - HA ARG+ 84 21.15 +/- 4.28 0.006% * 0.1484% (0.15 0.02 0.02) = 0.000% QG2 ILE 29 - HA GLU- 56 19.04 +/- 3.16 0.012% * 0.0722% (0.07 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 56 21.76 +/- 4.70 0.008% * 0.1049% (0.10 0.02 0.02) = 0.000% HG12 ILE 29 - HA GLU- 56 22.95 +/- 3.89 0.003% * 0.0962% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA SER 85 25.37 +/- 4.94 0.002% * 0.1452% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA ARG+ 84 25.44 +/- 4.70 0.001% * 0.1071% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 120 - HA GLU- 56 43.54 +/-11.26 0.000% * 0.2293% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 120 - HA GLU- 75 42.11 +/- 8.78 0.000% * 0.3270% (0.32 0.02 0.02) = 0.000% HD3 LYS+ 120 - HA SER 85 46.50 +/-10.92 0.000% * 0.6394% (0.63 0.02 0.02) = 0.000% HD3 LYS+ 120 - HA ARG+ 84 44.87 +/- 9.87 0.000% * 0.4714% (0.46 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.03 A, kept. Peak 999 (0.83, 0.83, 15.61 ppm): 2 diagonal assignments: QG1 VAL 13 - QG1 VAL 13 (0.94) kept QD1 ILE 29 - QD1 ILE 29 (0.89) kept Peak 1002 (0.29, 0.83, 15.60 ppm): 2 chemical-shift based assignments, quality = 0.942, support = 0.02, residual support = 0.02: QD2 LEU 23 - QD1 ILE 29 5.75 +/- 1.50 98.104% * 49.7500% (0.94 0.02 0.02) = 98.085% kept QD2 LEU 23 - QG1 VAL 13 14.25 +/- 2.06 1.896% * 50.2500% (0.95 0.02 0.02) = 1.915% kept Distance limit 4.96 A violated in 10 structures by 1.02 A, eliminated. Peak unassigned. Peak 1004 (8.65, 4.28, 56.71 ppm): 6 chemical-shift based assignments, quality = 0.185, support = 3.7, residual support = 11.5: O HN SER 85 - HA ARG+ 84 2.29 +/- 0.11 79.919% * 55.0096% (0.19 3.64 12.27) = 83.143% kept O HN SER 85 - HA SER 85 2.89 +/- 0.02 20.073% * 44.4040% (0.14 4.02 7.55) = 16.857% kept HN SER 85 - HA GLU- 75 12.16 +/- 1.74 0.005% * 0.1916% (0.12 0.02 0.02) = 0.000% HN SER 85 - HA GLU- 18 18.93 +/- 3.69 0.001% * 0.2911% (0.19 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 108 22.57 +/- 6.41 0.001% * 0.0454% (0.03 0.02 0.02) = 0.000% HN SER 85 - HA HIS+ 4 27.75 +/- 7.04 0.000% * 0.0584% (0.04 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1005 (8.34, 4.26, 56.70 ppm): 49 chemical-shift based assignments, quality = 0.155, support = 4.44, residual support = 17.0: O HN GLU- 109 - HA LYS+ 108 2.58 +/- 0.41 37.746% * 40.3474% (0.19 3.89 9.12) = 48.096% kept O HN LYS+ 108 - HA LYS+ 108 2.58 +/- 0.31 35.962% * 36.5019% (0.11 5.80 30.21) = 41.455% kept O HN ASN 76 - HA GLU- 75 2.84 +/- 0.46 24.434% * 13.4864% (0.15 1.62 0.48) = 10.407% kept HN GLU- 50 - HA GLU- 18 8.23 +/- 2.88 1.475% * 0.8532% (0.78 0.02 0.02) = 0.040% HN ALA 103 - HA GLU- 18 11.37 +/- 4.21 0.160% * 0.2570% (0.23 0.02 0.02) = 0.001% HN GLY 71 - HA GLU- 18 11.69 +/- 3.64 0.062% * 0.2305% (0.21 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 75 9.19 +/- 2.39 0.053% * 0.1235% (0.11 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 75 12.54 +/- 2.15 0.010% * 0.4100% (0.37 0.02 0.02) = 0.000% HN ASN 76 - HA ARG+ 84 10.97 +/- 1.33 0.009% * 0.1747% (0.16 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 18 13.24 +/- 2.12 0.003% * 0.3469% (0.32 0.02 0.02) = 0.000% HN GLU- 109 - HA HIS+ 4 24.73 +/-10.98 0.003% * 0.2585% (0.24 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 75 15.03 +/- 4.07 0.003% * 0.2337% (0.21 0.02 0.02) = 0.000% HN LYS+ 108 - HA SER 85 21.95 +/- 6.64 0.004% * 0.1505% (0.14 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 75 17.05 +/- 4.30 0.001% * 0.3852% (0.35 0.02 0.02) = 0.000% HN GLY 71 - HA ARG+ 84 14.91 +/- 3.94 0.005% * 0.1161% (0.11 0.02 0.02) = 0.000% HN LYS+ 108 - HA HIS+ 4 24.48 +/- 9.73 0.003% * 0.1568% (0.14 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 75 12.13 +/- 1.51 0.004% * 0.1107% (0.10 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 18 18.63 +/- 4.57 0.001% * 0.4863% (0.44 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 12 16.80 +/- 4.64 0.020% * 0.0213% (0.02 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 108 12.36 +/- 2.61 0.006% * 0.0665% (0.06 0.02 0.02) = 0.000% HN GLU- 109 - HA SER 85 23.45 +/- 6.64 0.002% * 0.2481% (0.23 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 18 20.09 +/- 5.05 0.001% * 0.8018% (0.73 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 12 20.54 +/- 6.24 0.005% * 0.0741% (0.07 0.02 0.02) = 0.000% HN ASN 76 - HA LYS+ 108 15.27 +/- 4.84 0.004% * 0.0898% (0.08 0.02 0.02) = 0.000% HN GLU- 50 - HA ARG+ 84 18.40 +/- 3.62 0.001% * 0.4297% (0.39 0.02 0.02) = 0.000% HN GLU- 109 - HA ARG+ 84 21.28 +/- 6.16 0.001% * 0.4038% (0.37 0.02 0.02) = 0.000% HN LYS+ 108 - HA ARG+ 84 19.84 +/- 6.08 0.001% * 0.2449% (0.22 0.02 0.02) = 0.000% HN ASN 76 - HA SER 85 13.56 +/- 1.88 0.002% * 0.1073% (0.10 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 12 19.59 +/- 5.07 0.004% * 0.0449% (0.04 0.02 0.02) = 0.000% HN GLY 114 - HA LYS+ 108 15.22 +/- 2.55 0.001% * 0.1165% (0.11 0.02 0.02) = 0.000% HN GLY 71 - HA SER 85 15.96 +/- 4.15 0.002% * 0.0713% (0.07 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 12 14.41 +/- 3.24 0.004% * 0.0321% (0.03 0.02 0.02) = 0.000% HN GLU- 50 - HA SER 85 19.76 +/- 3.87 0.000% * 0.2640% (0.24 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 20.28 +/- 4.45 0.002% * 0.0597% (0.05 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 12 15.61 +/- 2.77 0.001% * 0.0788% (0.07 0.02 0.02) = 0.000% HN ALA 103 - HA ARG+ 84 17.02 +/- 3.17 0.001% * 0.1294% (0.12 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 12 14.89 +/- 2.74 0.002% * 0.0237% (0.02 0.02 0.02) = 0.000% HN ASN 76 - HA HIS+ 4 23.45 +/- 6.20 0.000% * 0.1118% (0.10 0.02 0.02) = 0.000% HN ALA 103 - HA HIS+ 4 23.17 +/- 5.56 0.001% * 0.0828% (0.08 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 21.11 +/- 3.58 0.000% * 0.2209% (0.20 0.02 0.02) = 0.000% HN GLU- 50 - HA HIS+ 4 24.09 +/- 3.83 0.000% * 0.2750% (0.25 0.02 0.02) = 0.000% HN ALA 103 - HA SER 85 19.40 +/- 3.29 0.000% * 0.0795% (0.07 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 12 28.70 +/- 8.49 0.001% * 0.0416% (0.04 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 75 26.92 +/- 5.49 0.000% * 0.2162% (0.20 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 18 29.34 +/- 6.92 0.000% * 0.4499% (0.41 0.02 0.02) = 0.000% HN GLY 71 - HA HIS+ 4 24.69 +/- 5.32 0.000% * 0.0743% (0.07 0.02 0.02) = 0.000% HN GLY 114 - HA HIS+ 4 32.23 +/-11.56 0.000% * 0.1450% (0.13 0.02 0.02) = 0.000% HN GLY 114 - HA ARG+ 84 30.85 +/- 7.00 0.000% * 0.2266% (0.21 0.02 0.02) = 0.000% HN GLY 114 - HA SER 85 32.94 +/- 7.37 0.000% * 0.1392% (0.13 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1006 (8.36, 4.21, 56.81 ppm): 30 chemical-shift based assignments, quality = 0.332, support = 4.64, residual support = 22.8: O HN GLU- 109 - HA GLU- 109 2.62 +/- 0.28 31.202% * 58.0473% (0.47 4.40 23.68) = 59.490% kept O HN LYS+ 108 - HA LYS+ 108 2.58 +/- 0.31 31.786% * 22.5853% (0.14 5.80 30.21) = 23.580% kept O HN GLU- 109 - HA LYS+ 108 2.58 +/- 0.41 36.129% * 14.2601% (0.13 3.89 9.12) = 16.922% kept HN LYS+ 108 - HA GLU- 109 4.98 +/- 0.63 0.804% * 0.2801% (0.50 0.02 9.12) = 0.007% HN GLY 71 - HA GLU- 12 16.80 +/- 4.64 0.021% * 0.3535% (0.63 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 12 20.54 +/- 6.24 0.006% * 0.4270% (0.76 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 12 19.59 +/- 5.07 0.005% * 0.4534% (0.80 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 109 13.80 +/- 2.95 0.006% * 0.2288% (0.41 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 44 9.42 +/- 1.57 0.022% * 0.0398% (0.07 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 12 14.89 +/- 2.74 0.002% * 0.3704% (0.66 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 109 20.96 +/- 4.83 0.003% * 0.2184% (0.39 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 108 12.36 +/- 2.61 0.005% * 0.0636% (0.11 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 12 15.61 +/- 2.77 0.001% * 0.1902% (0.34 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 44 18.49 +/- 3.26 0.002% * 0.0775% (0.14 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 64 14.00 +/- 1.52 0.001% * 0.1095% (0.19 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 20.28 +/- 4.45 0.001% * 0.0607% (0.11 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 44 17.21 +/- 3.06 0.001% * 0.0740% (0.13 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 64 20.13 +/- 3.46 0.000% * 0.2132% (0.38 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 64 19.11 +/- 1.81 0.000% * 0.2035% (0.36 0.02 0.02) = 0.000% HN GLU- 109 - HA LYS+ 44 27.11 +/- 6.03 0.000% * 0.0894% (0.16 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 64 28.61 +/- 5.98 0.000% * 0.2458% (0.44 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 109 22.46 +/- 4.66 0.000% * 0.1175% (0.21 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 64 26.90 +/- 5.54 0.000% * 0.2610% (0.46 0.02 0.02) = 0.000% HN LYS+ 108 - HA LYS+ 44 25.75 +/- 5.01 0.000% * 0.0949% (0.17 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 21.11 +/- 3.58 0.000% * 0.0327% (0.06 0.02 0.02) = 0.000% HN GLU- 109 - HA MET 126 46.20 +/- 5.74 0.000% * 0.2147% (0.38 0.02 0.02) = 0.000% HN LYS+ 108 - HA MET 126 47.16 +/- 6.53 0.000% * 0.2280% (0.40 0.02 0.02) = 0.000% HN ALA 103 - HA MET 126 51.92 +/- 9.87 0.000% * 0.1862% (0.33 0.02 0.02) = 0.000% HN GLY 71 - HA MET 126 57.41 +/-10.91 0.000% * 0.1777% (0.31 0.02 0.02) = 0.000% HN GLU- 50 - HA MET 126 58.29 +/-13.08 0.000% * 0.0956% (0.17 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1007 (8.07, 4.22, 56.74 ppm): 48 chemical-shift based assignments, quality = 0.242, support = 2.61, residual support = 8.4: O HN LYS+ 110 - HA GLU- 109 2.96 +/- 0.58 68.630% * 67.4793% (0.25 2.68 8.76) = 95.973% kept O HN HIS+ 5 - HA HIS+ 4 3.57 +/- 0.03 24.652% * 4.9521% (0.05 1.00 0.02) = 2.530% kept HN LYS+ 110 - HA LYS+ 108 5.33 +/- 0.91 5.644% * 12.6560% (0.10 1.22 0.02) = 1.480% kept HN ASN 15 - HA GLU- 12 7.43 +/- 1.19 0.770% * 0.9261% (0.46 0.02 0.02) = 0.015% HE22 GLN 16 - HA GLU- 12 9.92 +/- 1.46 0.084% * 0.6778% (0.33 0.02 0.02) = 0.001% HN ASN 15 - HA LYS+ 44 17.78 +/- 4.44 0.049% * 0.2608% (0.13 0.02 0.02) = 0.000% HE22 GLN 16 - HA LYS+ 44 14.60 +/- 3.41 0.039% * 0.1909% (0.09 0.02 0.02) = 0.000% HN HIS+ 5 - HA GLU- 12 16.49 +/- 3.01 0.005% * 1.3363% (0.66 0.02 0.02) = 0.000% HN HIS+ 5 - HA LYS+ 108 26.14 +/-11.26 0.026% * 0.2576% (0.13 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 109 20.48 +/- 4.94 0.010% * 0.4328% (0.21 0.02 0.02) = 0.000% HN HIS+ 5 - HA GLU- 109 25.75 +/-11.50 0.004% * 0.6244% (0.31 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 12 21.71 +/- 6.08 0.002% * 1.0796% (0.53 0.02 0.02) = 0.000% HN ASN 15 - HA LYS+ 108 19.69 +/- 5.32 0.007% * 0.1786% (0.09 0.02 0.02) = 0.000% HN LYS+ 110 - HA LYS+ 44 29.03 +/- 6.85 0.003% * 0.3041% (0.15 0.02 0.02) = 0.000% HN CYS 121 - HA MET 126 17.27 +/- 0.53 0.002% * 0.4557% (0.23 0.02 0.02) = 0.000% HE22 GLN 16 - HA GLU- 109 19.11 +/- 3.37 0.003% * 0.3167% (0.16 0.02 0.02) = 0.000% HE22 GLN 16 - HA GLU- 56 12.93 +/- 2.54 0.032% * 0.0280% (0.01 0.02 0.02) = 0.000% HN VAL 122 - HA MET 126 14.23 +/- 0.58 0.007% * 0.1215% (0.06 0.02 0.02) = 0.000% HE22 GLN 16 - HA GLU- 64 18.04 +/- 1.69 0.002% * 0.2884% (0.14 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 64 22.18 +/- 3.65 0.001% * 0.3941% (0.19 0.02 0.02) = 0.000% HN ASN 15 - HA GLU- 56 17.73 +/- 3.78 0.011% * 0.0382% (0.02 0.02 0.02) = 0.000% HN LYS+ 110 - HA HIS+ 4 25.29 +/-11.26 0.004% * 0.0800% (0.04 0.02 0.02) = 0.000% HN ASN 15 - HA HIS+ 4 17.50 +/- 3.29 0.005% * 0.0686% (0.03 0.02 0.02) = 0.000% HN HIS+ 5 - HA LYS+ 44 28.99 +/- 6.89 0.001% * 0.3764% (0.19 0.02 0.02) = 0.000% HE22 GLN 16 - HA LYS+ 108 17.96 +/- 2.98 0.002% * 0.1307% (0.06 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 64 30.49 +/- 6.20 0.001% * 0.4593% (0.23 0.02 0.02) = 0.000% HN CYS 121 - HA LYS+ 44 48.62 +/-13.94 0.001% * 0.3172% (0.16 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 64 50.31 +/-13.32 0.000% * 0.4792% (0.24 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 56 23.27 +/- 4.54 0.002% * 0.0445% (0.02 0.02 0.02) = 0.000% HE22 GLN 16 - HA HIS+ 4 20.10 +/- 2.84 0.001% * 0.0502% (0.02 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 12 43.66 +/-12.32 0.000% * 1.1261% (0.56 0.02 0.02) = 0.000% HN HIS+ 5 - HA MET 126 58.54 +/-20.45 0.000% * 0.5407% (0.27 0.02 0.02) = 0.000% HN HIS+ 5 - HA GLU- 64 33.13 +/- 4.89 0.000% * 0.5686% (0.28 0.02 0.02) = 0.000% HN CYS 121 - HA HIS+ 4 46.20 +/-16.46 0.000% * 0.0835% (0.04 0.02 0.02) = 0.000% HN VAL 122 - HA LYS+ 44 51.26 +/-14.40 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 109 32.29 +/- 3.86 0.000% * 0.5262% (0.26 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 64 53.02 +/-13.41 0.000% * 0.1277% (0.06 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 12 46.20 +/-12.56 0.000% * 0.3002% (0.15 0.02 0.02) = 0.000% HN CYS 121 - HA LYS+ 108 33.30 +/- 3.95 0.000% * 0.2171% (0.11 0.02 0.02) = 0.000% HN VAL 122 - HA HIS+ 4 48.33 +/-16.84 0.000% * 0.0222% (0.01 0.02 0.02) = 0.000% HN HIS+ 5 - HA GLU- 56 29.27 +/- 4.27 0.000% * 0.0551% (0.03 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 109 34.95 +/- 4.29 0.000% * 0.1403% (0.07 0.02 0.02) = 0.000% HN LYS+ 110 - HA MET 126 45.10 +/- 5.84 0.000% * 0.4368% (0.22 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 56 43.96 +/-10.78 0.000% * 0.0465% (0.02 0.02 0.02) = 0.000% HN VAL 122 - HA LYS+ 108 35.96 +/- 4.53 0.000% * 0.0579% (0.03 0.02 0.02) = 0.000% HN ASN 15 - HA MET 126 56.12 +/-12.53 0.000% * 0.3747% (0.19 0.02 0.02) = 0.000% HE22 GLN 16 - HA MET 126 56.11 +/-11.18 0.000% * 0.2743% (0.14 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 56 46.68 +/-11.04 0.000% * 0.0124% (0.01 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1009 (7.35, 4.28, 56.67 ppm): 36 chemical-shift based assignments, quality = 0.315, support = 0.94, residual support = 3.04: HE21 GLN 16 - HA GLU- 18 6.91 +/- 1.16 19.324% * 24.5869% (0.48 0.65 7.50) = 38.317% kept QE PHE 34 - HA GLU- 18 7.74 +/- 1.85 13.178% * 23.6725% (0.22 1.37 0.35) = 25.158% kept HE21 GLN 16 - HA GLU- 75 8.28 +/- 1.75 8.735% * 22.6646% (0.23 1.29 0.19) = 15.966% kept HZ PHE 34 - HA GLU- 18 8.40 +/- 2.51 11.725% * 13.6889% (0.22 0.79 0.35) = 12.944% kept HE ARG+ 53 - HA GLU- 75 10.65 +/- 3.13 8.502% * 7.4124% (0.14 0.68 0.02) = 5.082% kept HZ2 TRP 51 - HA GLU- 75 9.32 +/- 3.67 17.539% * 1.3596% (0.10 0.17 0.02) = 1.923% kept HE ARG+ 53 - HA GLU- 18 10.16 +/- 2.81 7.100% * 0.4682% (0.30 0.02 0.02) = 0.268% HE22 GLN 102 - HA GLU- 18 13.36 +/- 4.24 3.452% * 0.5302% (0.34 0.02 0.02) = 0.148% HE22 GLN 102 - HA GLU- 75 11.28 +/- 2.68 5.240% * 0.2481% (0.16 0.02 0.02) = 0.105% HZ2 TRP 51 - HA GLU- 18 10.32 +/- 2.25 2.008% * 0.3461% (0.22 0.02 0.02) = 0.056% HE21 GLN 16 - HA ARG+ 84 15.23 +/- 2.10 0.185% * 0.6000% (0.38 0.02 0.02) = 0.009% HE22 GLN 102 - HA LYS+ 108 13.02 +/- 3.92 1.623% * 0.0509% (0.03 0.02 0.02) = 0.007% HE22 GLN 102 - HA ARG+ 84 19.21 +/- 3.23 0.086% * 0.4224% (0.27 0.02 0.02) = 0.003% HE21 GLN 16 - HA SER 85 17.34 +/- 1.87 0.074% * 0.4209% (0.27 0.02 0.02) = 0.003% HE ARG+ 53 - HA ARG+ 84 17.84 +/- 4.00 0.066% * 0.3729% (0.24 0.02 0.02) = 0.002% QE PHE 34 - HA GLU- 75 16.42 +/- 2.38 0.124% * 0.1619% (0.10 0.02 0.02) = 0.002% HZ2 TRP 51 - HA ARG+ 84 17.33 +/- 3.16 0.066% * 0.2757% (0.18 0.02 0.02) = 0.001% HZ PHE 34 - HA GLU- 75 18.00 +/- 2.88 0.079% * 0.1619% (0.10 0.02 0.02) = 0.001% HE22 GLN 102 - HA HIS+ 4 24.14 +/- 6.93 0.093% * 0.1234% (0.08 0.02 0.02) = 0.001% HE22 GLN 102 - HA SER 85 21.73 +/- 3.74 0.037% * 0.2963% (0.19 0.02 0.02) = 0.001% HE ARG+ 53 - HA SER 85 19.62 +/- 3.56 0.028% * 0.2617% (0.17 0.02 0.02) = 0.001% HE21 GLN 16 - HA LYS+ 108 17.88 +/- 3.30 0.086% * 0.0723% (0.05 0.02 0.02) = 0.001% QE PHE 34 - HA LYS+ 108 21.99 +/- 6.04 0.185% * 0.0332% (0.02 0.02 0.02) = 0.000% HE ARG+ 53 - HA LYS+ 108 17.98 +/- 4.14 0.131% * 0.0450% (0.03 0.02 0.02) = 0.000% HZ2 TRP 51 - HA SER 85 19.77 +/- 3.09 0.027% * 0.1934% (0.12 0.02 0.02) = 0.000% QE PHE 34 - HA ARG+ 84 21.48 +/- 2.56 0.016% * 0.2757% (0.18 0.02 0.02) = 0.000% HE21 GLN 16 - HA HIS+ 4 20.63 +/- 2.98 0.026% * 0.1753% (0.11 0.02 0.02) = 0.000% QE PHE 34 - HA HIS+ 4 22.64 +/- 5.70 0.039% * 0.0805% (0.05 0.02 0.02) = 0.000% QE PHE 34 - HA SER 85 22.65 +/- 2.89 0.013% * 0.1934% (0.12 0.02 0.02) = 0.000% HZ PHE 34 - HA ARG+ 84 23.65 +/- 2.98 0.009% * 0.2757% (0.18 0.02 0.02) = 0.000% HZ PHE 34 - HA LYS+ 108 24.38 +/- 6.53 0.074% * 0.0332% (0.02 0.02 0.02) = 0.000% HZ2 TRP 51 - HA LYS+ 108 17.99 +/- 4.49 0.070% * 0.0332% (0.02 0.02 0.02) = 0.000% HE ARG+ 53 - HA HIS+ 4 23.55 +/- 4.62 0.016% * 0.1090% (0.07 0.02 0.02) = 0.000% HZ2 TRP 51 - HA HIS+ 4 23.51 +/- 5.54 0.019% * 0.0805% (0.05 0.02 0.02) = 0.000% HZ PHE 34 - HA HIS+ 4 25.32 +/- 6.27 0.017% * 0.0805% (0.05 0.02 0.02) = 0.000% HZ PHE 34 - HA SER 85 25.00 +/- 3.36 0.007% * 0.1934% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1012 (4.80, 4.28, 56.88 ppm): 42 chemical-shift based assignments, quality = 0.133, support = 1.89, residual support = 7.45: HA GLU- 107 - HA LYS+ 108 4.64 +/- 0.27 67.647% * 35.2260% (0.14 1.91 7.81) = 94.961% kept HD3 PRO 52 - HA GLU- 75 8.38 +/- 0.73 2.290% * 23.3721% (0.09 1.85 0.88) = 2.133% kept HD3 PRO 52 - HA GLU- 18 7.73 +/- 1.11 5.050% * 7.3117% (0.03 1.93 1.33) = 1.472% kept HA ASN 15 - HA GLU- 18 8.14 +/- 1.11 3.138% * 8.0427% (0.10 0.61 0.02) = 1.006% kept HA ASN 15 - HA GLU- 75 12.00 +/- 3.50 4.435% * 0.8800% (0.32 0.02 0.02) = 0.156% HA MET 97 - HA GLU- 75 10.92 +/- 4.13 6.216% * 0.5026% (0.19 0.02 0.02) = 0.125% HA GLU- 107 - HA SER 85 21.21 +/- 6.50 0.515% * 1.4832% (0.55 0.02 0.02) = 0.030% HA MET 97 - HA GLU- 18 11.58 +/- 3.99 4.286% * 0.1505% (0.06 0.02 0.02) = 0.026% HA GLU- 107 - HA GLU- 75 14.21 +/- 4.08 0.292% * 1.1695% (0.43 0.02 0.02) = 0.014% HA GLU- 107 - HA GLU- 56 18.66 +/- 4.80 0.685% * 0.4825% (0.18 0.02 0.02) = 0.013% HA MET 97 - HA GLU- 56 17.35 +/- 3.88 1.241% * 0.2074% (0.08 0.02 0.02) = 0.010% HA MET 97 - HA ARG+ 84 16.64 +/- 4.70 0.370% * 0.6776% (0.25 0.02 0.02) = 0.010% HA ASN 15 - HA GLU- 56 17.34 +/- 4.00 0.624% * 0.3630% (0.13 0.02 0.02) = 0.009% HD3 PRO 52 - HA GLU- 56 10.21 +/- 1.88 2.006% * 0.1042% (0.04 0.02 0.02) = 0.008% HA LYS+ 113 - HA LYS+ 108 13.08 +/- 2.56 0.454% * 0.4360% (0.16 0.02 0.02) = 0.008% HA GLU- 107 - HA ARG+ 84 19.17 +/- 5.84 0.092% * 1.5767% (0.58 0.02 0.02) = 0.006% HA ASN 15 - HA ARG+ 84 17.64 +/- 3.55 0.071% * 1.1863% (0.44 0.02 0.02) = 0.003% HA ASN 15 - HA SER 85 19.66 +/- 3.89 0.049% * 1.1160% (0.41 0.02 0.02) = 0.002% HA MET 97 - HA SER 85 19.14 +/- 4.14 0.054% * 0.6375% (0.24 0.02 0.02) = 0.001% HA ASN 15 - HA LYS+ 108 20.11 +/- 5.50 0.111% * 0.2777% (0.10 0.02 0.02) = 0.001% HA GLU- 107 - HA GLU- 18 17.91 +/- 4.18 0.084% * 0.3501% (0.13 0.02 0.02) = 0.001% HD3 PRO 52 - HA ARG+ 84 15.00 +/- 2.00 0.079% * 0.3405% (0.13 0.02 0.02) = 0.001% HA LYS+ 113 - HA GLU- 56 28.05 +/- 5.81 0.036% * 0.5700% (0.21 0.02 0.02) = 0.001% HA LYS+ 113 - HA GLU- 75 25.09 +/- 5.30 0.009% * 1.3816% (0.51 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 85 16.78 +/- 1.65 0.036% * 0.3203% (0.12 0.02 0.02) = 0.000% HA LYS+ 113 - HA SER 85 31.21 +/- 7.24 0.005% * 1.7521% (0.65 0.02 0.02) = 0.000% HA LYS+ 113 - HA ARG+ 84 29.07 +/- 6.83 0.003% * 1.8626% (0.69 0.02 0.02) = 0.000% HA MET 97 - HA LYS+ 108 20.93 +/- 4.24 0.030% * 0.1586% (0.06 0.02 0.02) = 0.000% HA PRO 116 - HA LYS+ 108 20.57 +/- 2.80 0.016% * 0.3001% (0.11 0.02 0.02) = 0.000% HA ASP- 115 - HA LYS+ 108 19.00 +/- 2.13 0.021% * 0.2141% (0.08 0.02 0.02) = 0.000% HA LYS+ 113 - HA GLU- 18 27.70 +/- 6.66 0.007% * 0.4136% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HA LYS+ 108 18.25 +/- 2.27 0.029% * 0.0797% (0.03 0.02 0.02) = 0.000% HA PRO 116 - HA GLU- 75 30.83 +/- 6.52 0.002% * 0.9511% (0.35 0.02 0.02) = 0.000% HA PRO 116 - HA GLU- 56 33.41 +/- 7.79 0.004% * 0.3924% (0.14 0.02 0.02) = 0.000% HA PRO 116 - HA ARG+ 84 34.49 +/- 7.92 0.001% * 1.2823% (0.47 0.02 0.02) = 0.000% HA ASP- 115 - HA GLU- 75 30.01 +/- 5.41 0.002% * 0.6785% (0.25 0.02 0.02) = 0.000% HA PRO 116 - HA SER 85 36.48 +/- 8.28 0.001% * 1.2062% (0.45 0.02 0.02) = 0.000% HA ASP- 115 - HA ARG+ 84 33.64 +/- 6.90 0.001% * 0.9147% (0.34 0.02 0.02) = 0.000% HA ASP- 115 - HA SER 85 35.69 +/- 7.33 0.001% * 0.8605% (0.32 0.02 0.02) = 0.000% HA ASP- 115 - HA GLU- 56 32.45 +/- 6.46 0.003% * 0.2799% (0.10 0.02 0.02) = 0.000% HA PRO 116 - HA GLU- 18 33.11 +/- 7.85 0.002% * 0.2848% (0.11 0.02 0.02) = 0.000% HA ASP- 115 - HA GLU- 18 32.23 +/- 7.22 0.002% * 0.2031% (0.08 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 1014 (4.44, 4.25, 56.86 ppm): 104 chemical-shift based assignments, quality = 0.174, support = 1.89, residual support = 1.96: O HA PRO 86 - HA SER 85 4.37 +/- 0.03 38.299% * 1.8171% (0.06 1.00 2.24 4.12) = 33.131% kept T HD3 PRO 52 - HA GLU- 75 8.38 +/- 0.73 0.994% * 51.4961% (0.19 10.00 1.85 0.88) = 24.357% kept T HD3 PRO 52 - HA GLU- 18 7.73 +/- 1.11 1.667% * 25.8403% (0.09 10.00 1.93 1.33) = 20.509% kept HA VAL 73 - HA GLU- 75 6.78 +/- 0.61 3.196% * 11.7429% (0.49 1.00 1.63 0.48) = 17.866% kept HA ILE 101 - HA GLU- 75 9.30 +/- 3.24 5.677% * 0.5919% (0.15 1.00 0.26 1.50) = 1.600% kept HA PRO 86 - HA ARG+ 84 6.73 +/- 0.22 2.899% * 0.8060% (0.08 1.00 0.71 0.02) = 1.112% kept HA LYS+ 66 - HA GLU- 56 7.49 +/- 2.34 8.711% * 0.0614% (0.21 1.00 0.02 0.02) = 0.254% HA LYS+ 111 - HA LYS+ 108 8.60 +/- 1.61 2.630% * 0.2028% (0.69 1.00 0.02 0.02) = 0.254% T HD3 PRO 52 - HA GLU- 56 10.21 +/- 1.88 0.821% * 0.3557% (0.12 10.00 0.02 0.02) = 0.139% HA VAL 99 - HA GLU- 12 10.59 +/- 5.63 3.668% * 0.0640% (0.22 1.00 0.02 0.02) = 0.112% HA ILE 100 - HA GLU- 75 9.36 +/- 3.84 4.728% * 0.0406% (0.14 1.00 0.02 0.02) = 0.091% HA VAL 99 - HA GLU- 75 10.91 +/- 4.15 1.786% * 0.1033% (0.35 1.00 0.02 0.02) = 0.088% HA GLU- 50 - HA GLU- 18 8.16 +/- 3.04 4.609% * 0.0360% (0.12 1.00 0.02 0.02) = 0.079% HA ILE 100 - HA LYS+ 108 14.07 +/- 5.28 2.572% * 0.0468% (0.16 1.00 0.02 0.02) = 0.057% HA LYS+ 111 - HA GLU- 109 7.01 +/- 0.79 2.506% * 0.0353% (0.12 1.00 0.02 0.02) = 0.042% HA GLU- 50 - HA GLU- 75 12.24 +/- 2.75 1.114% * 0.0750% (0.25 1.00 0.02 0.02) = 0.040% HA HIS+ 14 - HA GLU- 12 7.15 +/- 0.48 2.267% * 0.0349% (0.12 1.00 0.02 0.02) = 0.038% HA VAL 73 - HA GLU- 18 9.83 +/- 1.99 0.666% * 0.0692% (0.24 1.00 0.02 0.02) = 0.022% HA ILE 100 - HA GLU- 18 12.34 +/- 3.09 2.286% * 0.0195% (0.07 1.00 0.02 0.02) = 0.021% HA ILE 100 - HA GLU- 12 11.47 +/- 5.09 1.716% * 0.0252% (0.09 1.00 0.02 0.02) = 0.021% HA HIS+ 14 - HA GLU- 18 9.80 +/- 2.01 1.288% * 0.0270% (0.09 1.00 0.02 0.02) = 0.017% HA ILE 101 - HA GLU- 12 11.99 +/- 4.03 1.060% * 0.0282% (0.10 1.00 0.02 0.02) = 0.014% HA LYS+ 66 - HA GLU- 75 14.77 +/- 3.28 0.286% * 0.0960% (0.33 1.00 0.02 0.02) = 0.013% HA HIS+ 14 - HA GLU- 75 12.01 +/- 3.43 0.481% * 0.0563% (0.19 1.00 0.02 0.02) = 0.013% T HD3 PRO 52 - HA GLU- 12 13.06 +/- 1.77 0.075% * 0.3447% (0.12 10.00 0.02 0.02) = 0.012% HA ILE 101 - HA GLU- 18 10.98 +/- 2.58 0.996% * 0.0218% (0.07 1.00 0.02 0.02) = 0.010% HA GLU- 50 - HA GLU- 56 12.01 +/- 2.52 0.439% * 0.0479% (0.16 1.00 0.02 0.02) = 0.010% HA VAL 73 - HA ARG+ 84 11.93 +/- 2.19 0.196% * 0.1018% (0.35 1.00 0.02 0.02) = 0.010% T HD3 PRO 52 - HA ARG+ 84 15.00 +/- 2.00 0.039% * 0.3931% (0.13 10.00 0.02 0.02) = 0.007% HA VAL 73 - HA GLU- 56 13.52 +/- 2.59 0.152% * 0.0921% (0.31 1.00 0.02 0.02) = 0.007% HA VAL 99 - HA LYS+ 108 17.44 +/- 5.29 0.096% * 0.1190% (0.40 1.00 0.02 0.02) = 0.005% HA VAL 73 - HA GLU- 12 13.99 +/- 2.97 0.123% * 0.0893% (0.30 1.00 0.02 0.02) = 0.005% HA ILE 101 - HA LYS+ 108 14.73 +/- 4.44 0.180% * 0.0524% (0.18 1.00 0.02 0.02) = 0.005% HA VAL 99 - HA GLU- 18 12.75 +/- 2.53 0.152% * 0.0496% (0.17 1.00 0.02 0.02) = 0.004% HA ILE 101 - HA GLU- 56 13.98 +/- 3.09 0.225% * 0.0291% (0.10 1.00 0.02 0.02) = 0.003% T HD3 PRO 52 - HA LYS+ 108 18.25 +/- 2.27 0.008% * 0.6410% (0.22 10.00 0.02 0.02) = 0.003% HA HIS+ 14 - HA SER 85 19.42 +/- 4.86 0.171% * 0.0286% (0.10 1.00 0.02 0.02) = 0.002% T HD3 PRO 52 - HA SER 85 16.78 +/- 1.65 0.016% * 0.2824% (0.10 10.00 0.02 0.02) = 0.002% HA VAL 73 - HA SER 85 13.79 +/- 2.19 0.061% * 0.0731% (0.25 1.00 0.02 0.02) = 0.002% HA VAL 73 - HA LYS+ 108 17.15 +/- 3.78 0.027% * 0.1660% (0.56 1.00 0.02 0.02) = 0.002% HA GLU- 50 - HA ARG+ 84 17.96 +/- 4.41 0.073% * 0.0530% (0.18 1.00 0.02 0.02) = 0.002% HA LYS+ 66 - HA GLU- 18 13.49 +/- 2.26 0.063% * 0.0461% (0.16 1.00 0.02 0.02) = 0.001% HA HIS+ 14 - HA GLU- 56 17.76 +/- 4.06 0.075% * 0.0360% (0.12 1.00 0.02 0.02) = 0.001% HA GLU- 50 - HA GLU- 12 15.10 +/- 3.44 0.057% * 0.0465% (0.16 1.00 0.02 0.02) = 0.001% HA HIS+ 14 - HA ARG+ 84 17.31 +/- 4.09 0.065% * 0.0398% (0.14 1.00 0.02 0.02) = 0.001% HA LYS+ 66 - HA ARG+ 84 19.47 +/- 3.58 0.036% * 0.0678% (0.23 1.00 0.02 0.02) = 0.001% HB THR 24 - HA ARG+ 84 30.61 +/- 7.95 0.017% * 0.1263% (0.43 1.00 0.02 0.02) = 0.001% HA LYS+ 111 - HA GLU- 75 21.81 +/- 4.78 0.010% * 0.1760% (0.60 1.00 0.02 0.02) = 0.001% HA VAL 99 - HA GLU- 56 17.46 +/- 3.09 0.027% * 0.0660% (0.22 1.00 0.02 0.02) = 0.001% HA PRO 86 - HA GLU- 12 22.50 +/- 6.30 0.080% * 0.0198% (0.07 1.00 0.02 0.02) = 0.001% HA HIS+ 14 - HA LYS+ 108 20.23 +/- 5.33 0.020% * 0.0649% (0.22 1.00 0.02 0.02) = 0.001% HA ILE 100 - HA GLU- 109 15.56 +/- 4.51 0.141% * 0.0081% (0.03 1.00 0.02 0.02) = 0.001% HA GLU- 50 - HA SER 85 19.39 +/- 4.52 0.030% * 0.0381% (0.13 1.00 0.02 0.02) = 0.001% HA LYS+ 111 - HA GLU- 12 23.81 +/- 6.54 0.010% * 0.1091% (0.37 1.00 0.02 0.02) = 0.001% HA ILE 100 - HA GLU- 56 16.38 +/- 3.18 0.039% * 0.0260% (0.09 1.00 0.02 0.02) = 0.000% HB THR 24 - HA LYS+ 108 29.81 +/- 8.90 0.004% * 0.2060% (0.70 1.00 0.02 0.02) = 0.000% HA VAL 99 - HA GLU- 109 18.74 +/- 4.79 0.038% * 0.0207% (0.07 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA GLU- 109 19.60 +/- 2.90 0.007% * 0.1116% (0.04 10.00 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 75 26.97 +/- 5.52 0.004% * 0.1788% (0.61 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HA GLU- 12 19.44 +/- 3.32 0.012% * 0.0595% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 99 - HA ARG+ 84 19.05 +/- 3.21 0.010% * 0.0730% (0.25 1.00 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 75 15.93 +/- 1.68 0.019% * 0.0319% (0.11 1.00 0.02 0.02) = 0.000% HA VAL 73 - HA GLU- 109 18.29 +/- 3.90 0.019% * 0.0289% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 101 - HA GLU- 109 16.32 +/- 3.95 0.061% * 0.0091% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 50 - HA LYS+ 108 20.95 +/- 3.77 0.006% * 0.0864% (0.29 1.00 0.02 0.02) = 0.000% HA THR 24 - HA ARG+ 84 30.18 +/- 7.71 0.014% * 0.0358% (0.12 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HA SER 85 19.94 +/- 3.35 0.010% * 0.0487% (0.17 1.00 0.02 0.02) = 0.000% HB THR 24 - HA SER 85 32.07 +/- 8.26 0.005% * 0.0908% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HA LYS+ 108 23.59 +/- 4.22 0.004% * 0.1106% (0.38 1.00 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 18 20.01 +/- 1.62 0.005% * 0.0859% (0.29 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HA ARG+ 84 25.75 +/- 6.64 0.003% * 0.1244% (0.42 1.00 0.02 0.02) = 0.000% HA THR 24 - HA GLU- 75 26.37 +/- 5.59 0.007% * 0.0507% (0.17 1.00 0.02 0.02) = 0.000% HA THR 24 - HA LYS+ 108 29.18 +/- 8.91 0.006% * 0.0584% (0.20 1.00 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 12 24.44 +/- 4.34 0.003% * 0.1108% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 100 - HA ARG+ 84 18.08 +/- 2.98 0.011% * 0.0287% (0.10 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HA GLU- 56 25.38 +/- 4.97 0.003% * 0.1125% (0.38 1.00 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 109 29.82 +/- 9.65 0.008% * 0.0359% (0.12 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HA SER 85 27.96 +/- 6.87 0.003% * 0.0894% (0.30 1.00 0.02 0.02) = 0.000% HA ILE 101 - HA ARG+ 84 18.17 +/- 2.67 0.009% * 0.0321% (0.11 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HA GLU- 18 24.44 +/- 5.85 0.003% * 0.0845% (0.29 1.00 0.02 0.02) = 0.000% HA PRO 86 - HA LYS+ 108 25.51 +/- 6.23 0.007% * 0.0368% (0.12 1.00 0.02 0.02) = 0.000% HA VAL 99 - HA SER 85 21.97 +/- 2.96 0.003% * 0.0524% (0.18 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - HA GLU- 109 21.12 +/- 4.84 0.015% * 0.0113% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 50 - HA GLU- 109 22.31 +/- 4.96 0.010% * 0.0150% (0.05 1.00 0.02 0.02) = 0.000% HA THR 24 - HA GLU- 109 29.17 +/- 9.61 0.014% * 0.0102% (0.03 1.00 0.02 0.02) = 0.000% HA THR 24 - HA GLU- 18 19.26 +/- 1.00 0.006% * 0.0244% (0.08 1.00 0.02 0.02) = 0.000% HA THR 24 - HA GLU- 12 23.62 +/- 4.20 0.004% * 0.0314% (0.11 1.00 0.02 0.02) = 0.000% HA THR 24 - HA SER 85 31.65 +/- 8.18 0.004% * 0.0257% (0.09 1.00 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 56 30.23 +/- 4.99 0.001% * 0.1143% (0.39 1.00 0.02 0.02) = 0.000% HA ILE 100 - HA SER 85 21.06 +/- 2.89 0.005% * 0.0206% (0.07 1.00 0.02 0.02) = 0.000% HA ILE 101 - HA SER 85 20.81 +/- 2.93 0.004% * 0.0231% (0.08 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HA GLU- 109 25.07 +/- 5.01 0.005% * 0.0193% (0.07 1.00 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 109 25.83 +/- 6.64 0.013% * 0.0064% (0.02 1.00 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 18 22.52 +/- 3.61 0.005% * 0.0153% (0.05 1.00 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 56 24.58 +/- 4.75 0.003% * 0.0204% (0.07 1.00 0.02 0.02) = 0.000% HA CYS 121 - HA GLU- 12 44.71 +/-11.99 0.000% * 0.0595% (0.20 1.00 0.02 0.02) = 0.000% HA THR 24 - HA GLU- 56 29.62 +/- 4.59 0.001% * 0.0324% (0.11 1.00 0.02 0.02) = 0.000% HA CYS 121 - HA LYS+ 108 34.40 +/- 3.93 0.000% * 0.1106% (0.38 1.00 0.02 0.02) = 0.000% HA CYS 121 - HA ARG+ 84 45.85 +/- 9.99 0.000% * 0.0678% (0.23 1.00 0.02 0.02) = 0.000% HA CYS 121 - HA GLU- 75 43.25 +/- 8.46 0.000% * 0.0960% (0.33 1.00 0.02 0.02) = 0.000% HA CYS 121 - HA SER 85 47.48 +/-11.08 0.000% * 0.0487% (0.17 1.00 0.02 0.02) = 0.000% HA CYS 121 - HA GLU- 56 45.18 +/-10.62 0.000% * 0.0614% (0.21 1.00 0.02 0.02) = 0.000% HA CYS 121 - HA GLU- 109 33.37 +/- 3.74 0.000% * 0.0193% (0.07 1.00 0.02 0.02) = 0.000% HA CYS 121 - HA GLU- 18 45.40 +/-10.22 0.000% * 0.0461% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.09 A, kept. Not enough quality. Peak unassigned. Peak 1021 (4.26, 4.26, 56.70 ppm): 6 diagonal assignments: HA GLU- 18 - HA GLU- 18 (0.78) kept HA GLU- 75 - HA GLU- 75 (0.42) kept HA ARG+ 84 - HA ARG+ 84 (0.39) kept HA SER 85 - HA SER 85 (0.22) kept HA HIS+ 4 - HA HIS+ 4 (0.18) kept HA LYS+ 108 - HA LYS+ 108 (0.12) kept Peak 1032 (4.22, 4.21, 56.84 ppm): 5 diagonal assignments: HA GLU- 12 - HA GLU- 12 (0.89) kept HA GLU- 109 - HA GLU- 109 (0.43) kept HA GLU- 64 - HA GLU- 64 (0.11) kept HA LYS+ 108 - HA LYS+ 108 (0.04) kept HA LYS+ 44 - HA LYS+ 44 (0.03) kept Peak 1051 (1.99, 4.25, 56.88 ppm): 84 chemical-shift based assignments, quality = 0.37, support = 1.93, residual support = 22.2: O T HB3 GLU- 75 - HA GLU- 75 2.64 +/- 0.23 52.948% * 14.3152% (0.17 10.00 1.15 17.23) = 56.778% kept O HB2 LYS+ 108 - HA LYS+ 108 2.78 +/- 0.23 39.621% * 13.6867% (0.65 1.00 2.95 30.21) = 40.621% kept HG2 PRO 86 - HA SER 85 4.26 +/- 0.03 2.962% * 10.2018% (0.39 1.00 3.66 4.12) = 2.264% kept T HD3 PRO 52 - HA GLU- 75 8.38 +/- 0.73 0.058% * 38.8465% (0.29 10.00 1.85 0.88) = 0.169% T HD3 PRO 52 - HA GLU- 18 7.73 +/- 1.11 0.129% * 15.1659% (0.11 10.00 1.93 1.33) = 0.146% HB VAL 105 - HA GLU- 75 10.27 +/- 3.48 1.081% * 0.0729% (0.51 1.00 0.02 0.02) = 0.006% T HB2 HIS+ 14 - HA GLU- 12 6.53 +/- 0.83 0.351% * 0.1965% (0.14 10.00 0.02 0.02) = 0.005% T HB2 HIS+ 14 - HA GLU- 75 12.82 +/- 3.70 0.045% * 0.7774% (0.54 10.00 0.02 0.02) = 0.003% HG3 PRO 104 - HA GLU- 75 8.15 +/- 2.73 0.532% * 0.0494% (0.34 1.00 0.02 0.02) = 0.002% T HB2 HIS+ 14 - HA GLU- 56 18.51 +/- 4.47 0.026% * 0.4720% (0.33 10.00 0.02 0.02) = 0.001% HB2 LYS+ 44 - HA GLU- 56 15.22 +/- 4.20 1.064% * 0.0113% (0.08 1.00 0.02 0.02) = 0.001% T HD3 PRO 52 - HA GLU- 56 10.21 +/- 1.88 0.038% * 0.2548% (0.18 10.00 0.02 0.02) = 0.001% T HB2 HIS+ 14 - HA GLU- 18 10.84 +/- 1.85 0.031% * 0.2905% (0.20 10.00 0.02 0.02) = 0.001% HG2 PRO 86 - HA ARG+ 84 7.85 +/- 0.51 0.082% * 0.0712% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 18 10.48 +/- 3.42 0.260% * 0.0185% (0.13 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 12 16.84 +/- 4.20 0.208% * 0.0184% (0.13 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA SER 85 20.00 +/- 5.56 0.059% * 0.0497% (0.35 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA LYS+ 108 10.08 +/- 1.39 0.042% * 0.0628% (0.44 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 56 10.55 +/- 2.49 0.078% * 0.0327% (0.23 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 18 11.63 +/- 2.41 0.015% * 0.0931% (0.06 10.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HA ARG+ 84 17.77 +/- 4.91 0.021% * 0.0634% (0.44 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 18 13.23 +/- 4.12 0.047% * 0.0272% (0.19 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 13.00 +/- 4.05 0.037% * 0.0300% (0.21 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 12 23.42 +/- 6.74 0.041% * 0.0221% (0.15 1.00 0.02 0.02) = 0.000% T HB2 HIS+ 14 - HA LYS+ 108 20.02 +/- 5.40 0.001% * 0.6702% (0.47 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA ARG+ 84 15.00 +/- 2.00 0.002% * 0.3423% (0.24 10.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA LYS+ 108 10.87 +/- 1.97 0.024% * 0.0288% (0.20 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 108 16.53 +/- 4.39 0.003% * 0.2148% (0.15 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA GLU- 12 13.06 +/- 1.77 0.005% * 0.1061% (0.07 10.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA ARG+ 84 11.54 +/- 2.56 0.026% * 0.0203% (0.14 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 12 13.76 +/- 3.70 0.008% * 0.0630% (0.04 10.00 0.02 0.02) = 0.000% HB VAL 105 - HA SER 85 18.24 +/- 4.61 0.011% * 0.0466% (0.32 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA ARG+ 84 14.15 +/- 3.79 0.012% * 0.0403% (0.28 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 75 15.68 +/- 4.12 0.004% * 0.1078% (0.75 1.00 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 56 15.17 +/- 2.54 0.003% * 0.1513% (0.11 10.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 18 13.69 +/- 4.04 0.051% * 0.0069% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 105 - HA ARG+ 84 16.14 +/- 4.77 0.005% * 0.0594% (0.41 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA LYS+ 108 25.36 +/- 6.46 0.004% * 0.0752% (0.52 1.00 0.02 0.02) = 0.000% T HG2 PRO 116 - HA LYS+ 108 19.54 +/- 2.56 0.001% * 0.3197% (0.22 10.00 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 56 15.78 +/- 4.29 0.006% * 0.0443% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA LYS+ 108 11.86 +/- 1.94 0.011% * 0.0231% (0.16 1.00 0.02 0.02) = 0.000% T HG2 PRO 116 - HA GLU- 12 31.72 +/- 9.68 0.003% * 0.0938% (0.07 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA SER 85 16.78 +/- 1.65 0.001% * 0.2681% (0.19 10.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 75 16.05 +/- 2.81 0.003% * 0.0873% (0.61 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA LYS+ 108 18.25 +/- 2.27 0.001% * 0.3618% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA SER 85 22.66 +/- 6.16 0.003% * 0.0688% (0.48 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 75 20.80 +/- 4.73 0.004% * 0.0539% (0.37 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 13.44 +/- 1.85 0.005% * 0.0426% (0.30 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA SER 85 16.27 +/- 3.68 0.004% * 0.0316% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ARG+ 84 20.59 +/- 5.61 0.001% * 0.0879% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 18 19.14 +/- 4.84 0.002% * 0.0403% (0.28 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 56 19.02 +/- 3.96 0.001% * 0.0654% (0.46 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA SER 85 14.06 +/- 2.73 0.004% * 0.0159% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 12 19.72 +/- 5.43 0.002% * 0.0272% (0.19 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 12 15.00 +/- 2.92 0.004% * 0.0125% (0.09 1.00 0.02 0.02) = 0.000% T HG2 PRO 116 - HA GLU- 75 30.24 +/- 6.09 0.000% * 0.3709% (0.26 10.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 75 19.99 +/- 4.49 0.002% * 0.0185% (0.13 1.00 0.02 0.02) = 0.000% T HG2 PRO 116 - HA ARG+ 84 33.73 +/- 7.59 0.000% * 0.3025% (0.21 10.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 56 23.67 +/- 4.87 0.000% * 0.0530% (0.37 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA SER 85 28.95 +/- 6.89 0.001% * 0.0213% (0.15 1.00 0.02 0.02) = 0.000% T HG2 PRO 116 - HA GLU- 56 33.10 +/- 7.08 0.000% * 0.2252% (0.16 10.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 56 26.05 +/- 5.72 0.001% * 0.0203% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 75 22.85 +/- 4.32 0.000% * 0.0334% (0.23 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 56 26.87 +/- 5.66 0.001% * 0.0162% (0.11 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA ARG+ 84 25.00 +/- 4.76 0.000% * 0.0439% (0.31 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 18 19.49 +/- 2.65 0.000% * 0.0201% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA ARG+ 84 26.81 +/- 6.13 0.000% * 0.0272% (0.19 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 18 22.76 +/- 3.28 0.000% * 0.0326% (0.23 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 18 25.49 +/- 6.81 0.001% * 0.0125% (0.09 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA SER 85 29.88 +/- 6.89 0.000% * 0.0171% (0.12 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA SER 85 24.81 +/- 4.91 0.000% * 0.0344% (0.24 1.00 0.02 0.02) = 0.000% T HG2 PRO 116 - HA GLU- 18 32.63 +/- 7.70 0.000% * 0.1386% (0.10 10.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 75 23.78 +/- 4.50 0.000% * 0.0268% (0.19 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 12 24.77 +/- 7.28 0.001% * 0.0084% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA LYS+ 108 28.38 +/- 5.59 0.000% * 0.0464% (0.32 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 18 26.43 +/- 7.04 0.000% * 0.0100% (0.07 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA ARG+ 84 27.73 +/- 6.24 0.000% * 0.0218% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA LYS+ 108 27.62 +/- 5.71 0.000% * 0.0160% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 12 25.66 +/- 7.42 0.000% * 0.0068% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 12 22.15 +/- 4.84 0.001% * 0.0047% (0.03 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA ARG+ 84 25.28 +/- 5.29 0.000% * 0.0151% (0.11 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 12 24.79 +/- 3.79 0.000% * 0.0136% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA SER 85 26.08 +/- 5.46 0.000% * 0.0118% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HA SER 85 35.80 +/- 7.96 0.000% * 0.0237% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1052 (1.96, 4.22, 56.81 ppm): 84 chemical-shift based assignments, quality = 0.43, support = 2.91, residual support = 23.6: O HB3 GLU- 109 - HA GLU- 109 2.79 +/- 0.17 45.584% * 40.9879% (0.46 1.00 2.96 23.68) = 88.954% kept O HB2 LYS+ 108 - HA LYS+ 108 2.78 +/- 0.23 47.662% * 3.6223% (0.04 1.00 2.95 30.21) = 8.220% kept HB VAL 13 - HA GLU- 12 5.17 +/- 0.70 1.604% * 23.6158% (0.84 1.00 0.94 0.38) = 1.803% kept HB3 GLU- 109 - HA LYS+ 108 5.17 +/- 0.50 1.416% * 15.0067% (0.21 1.00 2.42 9.12) = 1.011% kept HG3 PRO 31 - HA GLU- 12 19.22 +/- 5.29 0.191% * 0.3894% (0.65 1.00 0.02 0.02) = 0.004% HB3 LYS+ 55 - HA GLU- 56 4.70 +/- 0.44 2.296% * 0.0215% (0.04 1.00 0.02 14.06) = 0.002% HB2 LYS+ 108 - HA GLU- 109 5.64 +/- 0.31 0.715% * 0.0550% (0.09 1.00 0.02 9.12) = 0.002% HG3 PRO 31 - HA GLU- 109 25.80 +/- 9.45 0.059% * 0.2123% (0.35 1.00 0.02 0.02) = 0.001% T HD3 PRO 52 - HA GLU- 12 13.06 +/- 1.77 0.006% * 1.6742% (0.28 10.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA LYS+ 108 25.40 +/- 8.36 0.092% * 0.0950% (0.16 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 64 11.32 +/- 2.70 0.046% * 0.1493% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 109 9.46 +/- 1.49 0.075% * 0.0858% (0.14 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA GLU- 56 10.21 +/- 1.88 0.055% * 0.1026% (0.02 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HA LYS+ 44 15.06 +/- 3.66 0.008% * 0.6624% (0.11 10.00 0.02 0.02) = 0.000% T HB VAL 13 - HA LYS+ 44 17.91 +/- 3.88 0.003% * 0.9558% (0.16 10.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HA GLU- 12 14.45 +/- 3.81 0.010% * 0.2480% (0.41 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA LYS+ 44 13.33 +/- 2.22 0.007% * 0.3168% (0.05 10.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 12 31.17 +/- 9.65 0.004% * 0.4995% (0.83 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 12 20.95 +/- 5.83 0.003% * 0.5085% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA LYS+ 44 15.68 +/- 4.74 0.019% * 0.0737% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 12 15.00 +/- 2.92 0.004% * 0.3297% (0.55 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA GLU- 64 15.30 +/- 1.06 0.002% * 0.7141% (0.12 10.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 108 10.96 +/- 1.90 0.032% * 0.0383% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 13.00 +/- 4.05 0.048% * 0.0202% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HA GLU- 109 17.86 +/- 5.13 0.007% * 0.1352% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 12 18.68 +/- 3.61 0.002% * 0.3500% (0.58 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA MET 126 13.58 +/- 0.75 0.004% * 0.1739% (0.29 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA GLU- 109 19.60 +/- 2.90 0.001% * 0.9128% (0.15 10.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 109 14.73 +/- 2.14 0.003% * 0.1797% (0.30 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 13.44 +/- 1.85 0.005% * 0.0804% (0.13 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HA LYS+ 108 16.55 +/- 4.95 0.005% * 0.0605% (0.10 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA LYS+ 108 18.25 +/- 2.27 0.001% * 0.4082% (0.07 10.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 109 17.83 +/- 2.30 0.001% * 0.2723% (0.45 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 109 20.09 +/- 5.09 0.001% * 0.2754% (0.46 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 12 19.72 +/- 5.43 0.002% * 0.1008% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA LYS+ 108 19.12 +/- 5.45 0.002% * 0.1232% (0.20 1.00 0.02 0.02) = 0.000% T HB VAL 122 - HA LYS+ 44 52.14 +/-15.17 0.000% * 0.9643% (0.16 10.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 44 17.55 +/- 3.03 0.002% * 0.0624% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA LYS+ 108 18.88 +/- 2.95 0.001% * 0.1218% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 109 20.86 +/- 3.92 0.001% * 0.1908% (0.32 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 12 32.79 +/- 9.93 0.001% * 0.1271% (0.21 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 64 19.26 +/- 3.25 0.001% * 0.1406% (0.23 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA LYS+ 108 19.25 +/- 3.71 0.001% * 0.0853% (0.14 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HA GLU- 64 20.49 +/- 4.04 0.001% * 0.1058% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 12 25.11 +/- 6.96 0.000% * 0.1573% (0.26 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 64 21.83 +/- 3.18 0.000% * 0.2154% (0.36 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 64 39.42 +/- 9.83 0.000% * 0.2130% (0.35 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA GLU- 56 16.93 +/- 3.52 0.002% * 0.0310% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HA GLU- 56 15.41 +/- 2.67 0.004% * 0.0152% (0.03 1.00 0.02 0.02) = 0.000% T HB2 PRO 116 - HA LYS+ 44 39.12 +/-10.63 0.000% * 0.2404% (0.04 10.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 64 30.17 +/- 6.14 0.000% * 0.2169% (0.36 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HA LYS+ 44 19.39 +/- 3.00 0.001% * 0.0469% (0.08 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 109 19.80 +/- 2.29 0.000% * 0.0693% (0.11 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 64 24.42 +/- 4.84 0.000% * 0.1661% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA LYS+ 44 28.41 +/- 6.01 0.000% * 0.0962% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA LYS+ 44 37.74 +/-10.33 0.000% * 0.0945% (0.16 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA GLU- 12 47.18 +/-13.56 0.000% * 0.5096% (0.85 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA LYS+ 44 25.52 +/- 5.32 0.001% * 0.0191% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 56 23.16 +/- 4.54 0.001% * 0.0312% (0.05 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 64 40.75 +/-10.17 0.000% * 0.0542% (0.09 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA LYS+ 108 20.85 +/- 2.89 0.001% * 0.0310% (0.05 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 64 33.84 +/- 7.43 0.000% * 0.0671% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 64 26.30 +/- 5.59 0.000% * 0.0430% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 56 19.02 +/- 3.96 0.002% * 0.0062% (0.01 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 56 22.27 +/- 4.78 0.000% * 0.0239% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA GLU- 64 53.91 +/-14.10 0.000% * 0.2173% (0.36 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 44 32.23 +/- 8.82 0.000% * 0.0298% (0.05 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 56 26.50 +/- 5.66 0.001% * 0.0096% (0.02 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 56 32.52 +/- 7.36 0.000% * 0.0306% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA GLU- 109 36.09 +/- 5.01 0.000% * 0.2778% (0.46 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HA MET 126 31.71 +/- 2.43 0.000% * 0.1705% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA LYS+ 108 37.06 +/- 5.37 0.000% * 0.1243% (0.21 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA MET 126 30.07 +/- 1.75 0.000% * 0.0434% (0.07 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA MET 126 56.48 +/-11.16 0.000% * 0.5714% (0.09 10.00 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 56 33.98 +/- 7.70 0.000% * 0.0078% (0.01 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HA MET 126 40.64 +/- 5.54 0.000% * 0.0537% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HA MET 126 46.37 +/- 5.49 0.000% * 0.1735% (0.29 1.00 0.02 0.02) = 0.000% HB VAL 13 - HA MET 126 56.37 +/-13.22 0.000% * 0.1724% (0.29 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HA MET 126 57.12 +/-15.27 0.000% * 0.1329% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA MET 126 55.63 +/-12.71 0.000% * 0.1195% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 122 - HA GLU- 56 47.61 +/-11.72 0.000% * 0.0312% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HA MET 126 53.42 +/- 9.22 0.000% * 0.1125% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HA MET 126 55.41 +/-10.55 0.000% * 0.0846% (0.14 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA MET 126 47.30 +/- 6.97 0.000% * 0.0344% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1053 (1.40, 4.21, 56.79 ppm): 72 chemical-shift based assignments, quality = 0.0585, support = 3.06, residual support = 25.6: O T HG3 LYS+ 108 - HA LYS+ 108 3.16 +/- 0.56 38.110% * 54.2866% (0.05 10.00 3.24 30.21) = 79.488% kept HD3 LYS+ 44 - HA LYS+ 44 3.04 +/- 0.98 57.120% * 8.1277% (0.07 1.00 2.40 7.53) = 17.837% kept HG3 LYS+ 108 - HA GLU- 109 5.87 +/- 1.16 3.300% * 20.9442% (0.17 1.00 2.37 9.12) = 2.655% kept T QG2 THR 39 - HA LYS+ 44 8.12 +/- 1.08 0.205% * 0.6779% (0.07 10.00 0.02 0.02) = 0.005% HB2 LYS+ 20 - HA GLU- 12 14.69 +/- 3.48 0.242% * 0.3648% (0.36 1.00 0.02 0.02) = 0.003% QB ALA 42 - HA LYS+ 44 6.50 +/- 0.10 0.541% * 0.1567% (0.15 1.00 0.02 0.02) = 0.003% T QG2 THR 38 - HA LYS+ 44 9.84 +/- 1.20 0.057% * 1.4463% (0.14 10.00 0.02 0.02) = 0.003% HD3 LYS+ 20 - HA GLU- 12 14.83 +/- 4.06 0.051% * 0.7698% (0.75 1.00 0.02 0.02) = 0.002% QG2 THR 38 - HA GLU- 109 26.31 +/- 7.84 0.037% * 0.3775% (0.37 1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HA GLU- 12 14.44 +/- 3.56 0.055% * 0.1610% (0.16 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA GLU- 109 21.82 +/- 5.98 0.015% * 0.4460% (0.43 1.00 0.02 0.02) = 0.000% QB ALA 42 - HA GLU- 64 14.08 +/- 2.88 0.011% * 0.3775% (0.37 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 109 28.02 +/- 7.44 0.020% * 0.1769% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 37 - HA LYS+ 44 11.70 +/- 1.70 0.024% * 0.1446% (0.14 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA GLU- 12 28.50 +/- 9.08 0.026% * 0.1256% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 12 13.07 +/- 1.94 0.009% * 0.3474% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 64 15.72 +/- 3.34 0.012% * 0.1633% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA GLU- 109 21.98 +/- 6.80 0.009% * 0.2114% (0.21 1.00 0.02 0.02) = 0.000% QB ALA 37 - HA GLU- 64 17.87 +/- 4.45 0.006% * 0.3485% (0.34 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA GLU- 64 14.79 +/- 3.15 0.011% * 0.1633% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 42 - HA GLU- 109 25.82 +/- 6.64 0.004% * 0.4090% (0.40 1.00 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA LYS+ 44 14.93 +/- 3.32 0.019% * 0.0810% (0.08 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HA GLU- 64 17.39 +/- 3.91 0.004% * 0.3485% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 37 - HA GLU- 12 22.69 +/- 4.73 0.002% * 0.6516% (0.64 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA LYS+ 44 14.71 +/- 2.73 0.016% * 0.0771% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 42 - HA GLU- 12 20.21 +/- 3.34 0.002% * 0.7059% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA LYS+ 44 15.71 +/- 3.48 0.007% * 0.1709% (0.17 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HA GLU- 12 21.48 +/- 3.92 0.002% * 0.6516% (0.64 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA GLU- 12 20.99 +/- 5.41 0.003% * 0.3054% (0.30 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA GLU- 109 29.05 +/- 7.15 0.005% * 0.1769% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA GLU- 109 14.11 +/- 1.89 0.012% * 0.0727% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 37 - HA GLU- 109 28.26 +/- 8.06 0.002% * 0.3775% (0.37 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA GLU- 12 21.83 +/- 5.12 0.002% * 0.3054% (0.30 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA GLU- 109 21.60 +/- 6.76 0.007% * 0.0933% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 64 16.40 +/- 1.74 0.003% * 0.1858% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA LYS+ 108 21.35 +/- 5.30 0.004% * 0.1368% (0.13 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA LYS+ 44 15.29 +/- 3.12 0.012% * 0.0357% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HA LYS+ 108 25.68 +/- 6.40 0.003% * 0.1158% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 109 18.74 +/- 2.68 0.002% * 0.2013% (0.20 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 108 27.09 +/- 6.32 0.005% * 0.0543% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 12 22.65 +/- 3.72 0.001% * 0.3054% (0.30 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA LYS+ 44 26.92 +/- 5.54 0.003% * 0.0678% (0.07 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA GLU- 64 22.65 +/- 3.07 0.000% * 0.4117% (0.40 1.00 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA LYS+ 108 21.50 +/- 5.73 0.003% * 0.0648% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 42 - HA LYS+ 108 24.94 +/- 5.29 0.001% * 0.1255% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA LYS+ 108 17.44 +/- 2.42 0.002% * 0.0617% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA LYS+ 108 15.15 +/- 2.46 0.005% * 0.0223% (0.02 1.00 0.02 0.02) = 0.000% HB2 LYS+ 120 - HA MET 126 20.52 +/- 1.08 0.001% * 0.1588% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA GLU- 64 22.22 +/- 3.06 0.000% * 0.1951% (0.19 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA LYS+ 108 27.85 +/- 5.54 0.002% * 0.0543% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA LYS+ 108 21.17 +/- 5.96 0.003% * 0.0286% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 37 - HA LYS+ 108 27.56 +/- 6.70 0.000% * 0.1158% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA GLU- 64 22.34 +/- 3.10 0.001% * 0.0861% (0.08 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA GLU- 64 27.52 +/- 6.36 0.000% * 0.1633% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 120 - HA GLU- 12 41.98 +/-11.86 0.000% * 0.3345% (0.33 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA GLU- 64 36.14 +/- 8.97 0.000% * 0.0672% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 120 - HA GLU- 64 48.54 +/-13.14 0.000% * 0.1789% (0.17 1.00 0.02 0.02) = 0.000% HB2 LYS+ 120 - HA LYS+ 44 46.91 +/-13.73 0.000% * 0.0743% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 120 - HA GLU- 109 30.32 +/- 3.24 0.000% * 0.1938% (0.19 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA LYS+ 44 34.56 +/- 9.15 0.000% * 0.0279% (0.03 1.00 0.02 0.02) = 0.000% HB2 LYS+ 120 - HA LYS+ 108 31.35 +/- 3.70 0.000% * 0.0595% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 42 - HA MET 126 52.52 +/-13.28 0.000% * 0.3352% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 37 - HA MET 126 54.33 +/-13.71 0.000% * 0.3094% (0.30 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA MET 126 56.35 +/-12.63 0.000% * 0.3655% (0.36 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HA MET 126 52.89 +/-12.44 0.000% * 0.3094% (0.30 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA MET 126 35.59 +/- 4.61 0.000% * 0.0596% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA MET 126 53.78 +/-13.80 0.000% * 0.1450% (0.14 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA MET 126 47.32 +/- 6.74 0.000% * 0.1450% (0.14 1.00 0.02 0.02) = 0.000% HB2 LYS+ 20 - HA MET 126 56.71 +/-12.81 0.000% * 0.1732% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA MET 126 61.49 +/-15.53 0.000% * 0.1450% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA MET 126 56.02 +/-10.53 0.000% * 0.1649% (0.16 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HA MET 126 57.00 +/-12.80 0.000% * 0.0765% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1054 (0.89, 4.23, 56.68 ppm): 128 chemical-shift based assignments, quality = 0.131, support = 0.933, residual support = 2.77: QG1 VAL 47 - HA LYS+ 44 2.69 +/- 0.74 61.590% * 16.4560% (0.13 0.95 2.80) = 71.713% kept QG2 VAL 47 - HA LYS+ 44 3.63 +/- 0.98 22.052% * 17.3675% (0.14 0.92 2.80) = 27.099% kept HG13 ILE 68 - HA GLU- 18 8.90 +/- 3.15 0.900% * 6.2194% (0.16 0.29 0.02) = 0.396% HG LEU 74 - HA GLU- 75 6.50 +/- 0.40 0.287% * 19.4435% (0.04 3.50 5.31) = 0.395% QD1 ILE 100 - HA GLU- 18 12.35 +/- 3.29 3.993% * 0.4780% (0.18 0.02 0.02) = 0.135% QG1 VAL 47 - HA GLU- 18 9.90 +/- 3.11 1.401% * 0.5472% (0.21 0.02 0.02) = 0.054% QG2 VAL 105 - HA LYS+ 108 7.24 +/- 1.16 2.101% * 0.2887% (0.11 0.02 0.02) = 0.043% QG2 VAL 105 - HA GLU- 109 8.22 +/- 1.76 2.224% * 0.2665% (0.10 0.02 0.02) = 0.042% QD1 ILE 100 - HA GLU- 12 11.07 +/- 4.81 0.353% * 0.7406% (0.28 0.02 0.02) = 0.018% QD1 LEU 67 - HA GLU- 12 16.29 +/- 3.95 0.273% * 0.7620% (0.29 0.02 0.02) = 0.015% QD1 ILE 100 - HA LYS+ 108 10.87 +/- 4.91 0.618% * 0.2407% (0.09 0.02 0.02) = 0.011% QD1 LEU 90 - HA GLU- 18 15.21 +/- 3.35 0.676% * 0.1594% (0.06 0.02 0.02) = 0.008% QG1 VAL 40 - HA LYS+ 44 7.18 +/- 1.22 0.271% * 0.3617% (0.14 0.02 0.02) = 0.007% QG2 VAL 105 - HA GLU- 12 14.91 +/- 3.86 0.104% * 0.8882% (0.33 0.02 0.02) = 0.007% QD1 LEU 67 - HA GLU- 18 10.70 +/- 3.22 0.180% * 0.4918% (0.18 0.02 0.02) = 0.006% QG2 VAL 47 - HA GLU- 18 10.89 +/- 3.00 0.138% * 0.5980% (0.22 0.02 0.02) = 0.006% QD1 LEU 67 - HA LYS+ 44 9.14 +/- 3.08 0.265% * 0.3103% (0.12 0.02 0.02) = 0.006% QG2 VAL 105 - HA GLU- 75 9.55 +/- 3.15 0.487% * 0.1672% (0.06 0.02 0.02) = 0.006% HG LEU 74 - HA GLU- 18 8.20 +/- 1.36 0.187% * 0.3808% (0.14 0.02 0.27) = 0.005% QG2 ILE 100 - HA GLU- 12 10.21 +/- 4.82 0.151% * 0.2766% (0.10 0.02 0.02) = 0.003% QD1 LEU 90 - HA GLU- 12 16.72 +/- 5.89 0.158% * 0.2470% (0.09 0.02 0.02) = 0.003% QG1 VAL 80 - HA GLU- 12 14.82 +/- 4.40 0.030% * 1.1093% (0.42 0.02 0.02) = 0.002% QG1 VAL 80 - HA GLU- 75 7.78 +/- 1.60 0.151% * 0.2088% (0.08 0.02 0.02) = 0.002% QG2 VAL 105 - HA GLU- 18 12.25 +/- 3.62 0.051% * 0.5733% (0.22 0.02 0.02) = 0.002% QD1 LEU 67 - HA GLU- 64 8.90 +/- 1.53 0.163% * 0.1664% (0.06 0.02 0.02) = 0.002% QD1 ILE 100 - HA GLU- 109 12.07 +/- 4.60 0.116% * 0.2222% (0.08 0.02 0.02) = 0.002% HG13 ILE 68 - HA GLU- 75 9.87 +/- 1.86 0.146% * 0.1266% (0.05 0.02 0.02) = 0.001% QD1 ILE 100 - HA GLU- 75 10.11 +/- 3.50 0.112% * 0.1394% (0.05 0.02 0.02) = 0.001% QG1 VAL 40 - HA GLU- 109 27.56 +/- 7.11 0.042% * 0.2665% (0.10 0.02 0.02) = 0.001% QG2 ILE 100 - HA LYS+ 108 12.67 +/- 4.84 0.119% * 0.0899% (0.03 0.02 0.02) = 0.001% QG2 VAL 87 - HA GLU- 12 20.95 +/- 5.43 0.015% * 0.7176% (0.27 0.02 0.02) = 0.001% QG2 VAL 47 - HA GLU- 64 11.27 +/- 2.64 0.045% * 0.2023% (0.08 0.02 0.02) = 0.001% HG2 LYS+ 78 - HA GLU- 75 9.42 +/- 1.70 0.066% * 0.1266% (0.05 0.02 0.02) = 0.001% HG13 ILE 68 - HA GLU- 12 14.79 +/- 2.98 0.011% * 0.6728% (0.25 0.02 0.02) = 0.001% QG2 VAL 105 - HA LYS+ 44 18.30 +/- 3.38 0.017% * 0.3617% (0.14 0.02 0.02) = 0.000% QG2 ILE 100 - HA GLU- 18 11.81 +/- 2.28 0.034% * 0.1785% (0.07 0.02 0.02) = 0.000% QD1 LEU 90 - HA LYS+ 44 17.89 +/- 4.37 0.056% * 0.1006% (0.04 0.02 0.02) = 0.000% QG1 VAL 80 - HA GLU- 64 20.94 +/- 5.21 0.021% * 0.2422% (0.09 0.02 0.02) = 0.000% QG1 VAL 40 - HA GLU- 18 14.69 +/- 3.23 0.008% * 0.5733% (0.22 0.02 0.02) = 0.000% QG1 VAL 80 - HA GLU- 18 15.27 +/- 2.72 0.007% * 0.7160% (0.27 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 75 13.17 +/- 2.36 0.029% * 0.1434% (0.05 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 12 13.07 +/- 1.94 0.006% * 0.5899% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA GLU- 12 19.39 +/- 4.55 0.005% * 0.6728% (0.25 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 64 11.92 +/- 2.48 0.019% * 0.1851% (0.07 0.02 0.02) = 0.000% QD1 ILE 100 - HA HIS+ 4 17.46 +/- 7.19 0.011% * 0.3117% (0.12 0.02 0.02) = 0.000% QG2 ILE 100 - HA GLU- 75 10.16 +/- 3.20 0.062% * 0.0521% (0.02 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 12 16.61 +/- 3.98 0.004% * 0.8477% (0.32 0.02 0.02) = 0.000% QG1 VAL 80 - HA HIS+ 4 21.89 +/- 6.77 0.007% * 0.4669% (0.18 0.02 0.02) = 0.000% QD1 LEU 90 - HA LYS+ 108 20.27 +/- 5.64 0.036% * 0.0803% (0.03 0.02 0.02) = 0.000% QG2 VAL 47 - HA GLU- 12 17.00 +/- 4.06 0.003% * 0.9266% (0.35 0.02 0.02) = 0.000% QG2 VAL 125 - HA HIS+ 4 46.18 +/-17.54 0.006% * 0.3900% (0.15 0.02 0.02) = 0.000% HG LEU 74 - HA LYS+ 44 14.71 +/- 2.73 0.009% * 0.2402% (0.09 0.02 0.02) = 0.000% QG2 ILE 100 - HA GLU- 109 13.89 +/- 4.45 0.024% * 0.0830% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA GLU- 109 16.95 +/- 6.80 0.009% * 0.2018% (0.08 0.02 0.02) = 0.000% QG2 VAL 122 - HA HIS+ 4 41.46 +/-14.73 0.007% * 0.2456% (0.09 0.02 0.02) = 0.000% QG1 VAL 80 - HA GLU- 109 16.38 +/- 4.30 0.005% * 0.3328% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA LYS+ 108 16.28 +/- 6.98 0.008% * 0.2187% (0.08 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 109 24.43 +/- 6.31 0.007% * 0.2153% (0.08 0.02 0.02) = 0.000% HG13 ILE 68 - HA LYS+ 44 14.08 +/- 2.15 0.005% * 0.2740% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA HIS+ 4 26.45 +/- 8.46 0.004% * 0.2832% (0.11 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 75 12.00 +/- 3.25 0.025% * 0.0465% (0.02 0.02 0.02) = 0.000% QG1 VAL 80 - HA LYS+ 108 15.79 +/- 4.26 0.003% * 0.3606% (0.14 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 109 20.99 +/- 5.33 0.014% * 0.0741% (0.03 0.02 0.02) = 0.000% QG1 VAL 40 - HA GLU- 12 21.85 +/- 5.13 0.001% * 0.8882% (0.33 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 75 14.68 +/- 2.54 0.006% * 0.1595% (0.06 0.02 0.02) = 0.000% QG2 VAL 47 - HA GLU- 75 14.88 +/- 2.47 0.005% * 0.1744% (0.07 0.02 0.02) = 0.000% QG2 ILE 100 - HA HIS+ 4 17.23 +/- 6.74 0.007% * 0.1164% (0.04 0.02 0.02) = 0.000% QG2 VAL 105 - HA HIS+ 4 20.29 +/- 6.57 0.002% * 0.3738% (0.14 0.02 0.02) = 0.000% QG1 VAL 80 - HA LYS+ 44 20.88 +/- 4.35 0.002% * 0.4518% (0.17 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 108 24.13 +/- 6.00 0.003% * 0.2333% (0.09 0.02 0.02) = 0.000% QG1 VAL 40 - HA LYS+ 108 26.72 +/- 5.81 0.002% * 0.2887% (0.11 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 109 21.85 +/- 4.86 0.002% * 0.2543% (0.10 0.02 0.02) = 0.000% QG1 VAL 122 - HA HIS+ 4 41.45 +/-14.54 0.001% * 0.4506% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA GLU- 18 18.79 +/- 3.79 0.001% * 0.4343% (0.16 0.02 0.02) = 0.000% QD1 ILE 100 - HA LYS+ 44 18.73 +/- 3.55 0.002% * 0.3016% (0.11 0.02 0.02) = 0.000% QG2 VAL 47 - HA GLU- 109 22.15 +/- 4.72 0.002% * 0.2780% (0.10 0.02 0.02) = 0.000% QG1 VAL 47 - HA LYS+ 108 20.74 +/- 3.89 0.002% * 0.2756% (0.10 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 18 20.62 +/- 3.58 0.001% * 0.4632% (0.17 0.02 0.02) = 0.000% QG2 VAL 47 - HA LYS+ 108 20.90 +/- 3.70 0.001% * 0.3012% (0.11 0.02 0.02) = 0.000% QG1 VAL 40 - HA HIS+ 4 26.32 +/- 7.21 0.001% * 0.3738% (0.14 0.02 0.02) = 0.000% QG1 VAL 40 - HA GLU- 64 16.12 +/- 3.21 0.002% * 0.1939% (0.07 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 109 21.75 +/- 4.25 0.001% * 0.2286% (0.09 0.02 0.02) = 0.000% QG2 VAL 105 - HA GLU- 64 19.73 +/- 4.05 0.002% * 0.1939% (0.07 0.02 0.02) = 0.000% QG2 ILE 100 - HA LYS+ 44 17.92 +/- 3.98 0.003% * 0.1126% (0.04 0.02 0.02) = 0.000% HG13 ILE 68 - HA GLU- 64 15.18 +/- 0.81 0.002% * 0.1469% (0.06 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 64 16.40 +/- 1.74 0.002% * 0.1288% (0.05 0.02 0.02) = 0.000% QG1 VAL 40 - HA GLU- 75 20.93 +/- 3.57 0.001% * 0.1672% (0.06 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 64 15.90 +/- 4.25 0.004% * 0.0539% (0.02 0.02 0.02) = 0.000% QG1 VAL 47 - HA HIS+ 4 22.47 +/- 4.91 0.001% * 0.3568% (0.13 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 75 16.18 +/- 1.76 0.002% * 0.1350% (0.05 0.02 0.02) = 0.000% QD1 LEU 90 - HA HIS+ 4 22.93 +/- 5.57 0.002% * 0.1039% (0.04 0.02 0.02) = 0.000% QG2 VAL 47 - HA HIS+ 4 22.90 +/- 5.17 0.001% * 0.3900% (0.15 0.02 0.02) = 0.000% QD1 LEU 67 - HA HIS+ 4 23.06 +/- 5.38 0.001% * 0.3207% (0.12 0.02 0.02) = 0.000% HG LEU 74 - HA LYS+ 108 17.44 +/- 2.42 0.001% * 0.1918% (0.07 0.02 0.02) = 0.000% QG1 VAL 122 - HA GLU- 12 39.79 +/-10.99 0.000% * 1.0705% (0.40 0.02 0.02) = 0.000% QD1 LEU 67 - HA LYS+ 108 20.60 +/- 3.17 0.001% * 0.2477% (0.09 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 44 24.16 +/- 5.11 0.001% * 0.2922% (0.11 0.02 0.02) = 0.000% QG2 VAL 87 - HA HIS+ 4 26.97 +/- 6.23 0.000% * 0.3020% (0.11 0.02 0.02) = 0.000% HG13 ILE 68 - HA GLU- 109 20.66 +/- 4.19 0.001% * 0.2018% (0.08 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 109 18.74 +/- 2.68 0.001% * 0.1770% (0.07 0.02 0.02) = 0.000% HG13 ILE 68 - HA LYS+ 108 19.54 +/- 3.41 0.000% * 0.2187% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA GLU- 64 23.96 +/- 4.28 0.001% * 0.1469% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA LYS+ 44 24.82 +/- 3.87 0.000% * 0.2740% (0.10 0.02 0.02) = 0.000% QD1 ILE 100 - HA GLU- 64 21.53 +/- 3.14 0.001% * 0.1617% (0.06 0.02 0.02) = 0.000% QG2 VAL 122 - HA GLU- 12 39.70 +/-10.97 0.000% * 0.5836% (0.22 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 64 22.52 +/- 5.08 0.000% * 0.1567% (0.06 0.02 0.02) = 0.000% HG13 ILE 68 - HA HIS+ 4 23.66 +/- 3.82 0.000% * 0.2832% (0.11 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 12 45.04 +/-13.09 0.000% * 0.9266% (0.35 0.02 0.02) = 0.000% HG LEU 74 - HA HIS+ 4 22.68 +/- 3.49 0.000% * 0.2483% (0.09 0.02 0.02) = 0.000% QG2 ILE 100 - HA GLU- 64 20.82 +/- 2.97 0.001% * 0.0604% (0.02 0.02 0.02) = 0.000% QG1 VAL 122 - HA LYS+ 44 43.87 +/-12.49 0.000% * 0.4360% (0.16 0.02 0.02) = 0.000% QG2 VAL 122 - HA LYS+ 44 43.64 +/-12.45 0.000% * 0.2377% (0.09 0.02 0.02) = 0.000% QG1 VAL 122 - HA GLU- 109 30.35 +/- 4.26 0.000% * 0.3212% (0.12 0.02 0.02) = 0.000% QG1 VAL 122 - HA LYS+ 108 31.19 +/- 4.48 0.000% * 0.3480% (0.13 0.02 0.02) = 0.000% QG1 VAL 122 - HA GLU- 18 40.38 +/- 9.37 0.000% * 0.6910% (0.26 0.02 0.02) = 0.000% QG2 VAL 122 - HA LYS+ 108 31.26 +/- 4.29 0.000% * 0.1897% (0.07 0.02 0.02) = 0.000% QG2 VAL 122 - HA GLU- 109 30.51 +/- 4.00 0.000% * 0.1751% (0.07 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 109 36.20 +/- 6.21 0.000% * 0.2780% (0.10 0.02 0.02) = 0.000% QG2 VAL 125 - HA LYS+ 108 36.87 +/- 6.25 0.000% * 0.3012% (0.11 0.02 0.02) = 0.000% QG2 VAL 122 - HA GLU- 18 40.20 +/- 9.31 0.000% * 0.3767% (0.14 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 18 45.40 +/-10.76 0.000% * 0.5980% (0.22 0.02 0.02) = 0.000% QG1 VAL 122 - HA GLU- 64 45.35 +/-11.41 0.000% * 0.2337% (0.09 0.02 0.02) = 0.000% QG2 VAL 125 - HA LYS+ 44 48.44 +/-13.62 0.000% * 0.3773% (0.14 0.02 0.02) = 0.000% QG2 VAL 122 - HA GLU- 64 45.13 +/-11.68 0.000% * 0.1274% (0.05 0.02 0.02) = 0.000% QG1 VAL 122 - HA GLU- 75 38.50 +/- 8.12 0.000% * 0.2015% (0.08 0.02 0.02) = 0.000% QG2 VAL 122 - HA GLU- 75 38.37 +/- 8.09 0.000% * 0.1098% (0.04 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 75 43.63 +/- 9.85 0.000% * 0.1744% (0.07 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 64 49.95 +/-12.95 0.000% * 0.2023% (0.08 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1055 (0.76, 0.75, 15.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1056 (8.09, 3.94, 56.35 ppm): 9 chemical-shift based assignments, quality = 0.111, support = 0.02, residual support = 0.02: HE22 GLN 16 - HA LYS+ 44 14.60 +/- 3.41 65.014% * 8.4090% (0.09 0.02 0.02) = 63.212% kept HN LYS+ 110 - HA LYS+ 44 29.03 +/- 6.85 5.502% * 16.8522% (0.19 0.02 0.02) = 10.722% kept HN CYS 121 - HA LYS+ 44 48.62 +/-13.94 2.595% * 16.0838% (0.18 0.02 0.02) = 4.826% kept HN GLY 2 - HA LYS+ 44 30.73 +/- 8.90 3.767% * 10.2441% (0.11 0.02 0.02) = 4.462% kept HN GLY 26 - HA LYS+ 44 21.60 +/- 3.45 11.637% * 3.2473% (0.04 0.02 0.02) = 4.369% kept HN HIS+ 3 - HA LYS+ 44 28.97 +/- 7.68 2.943% * 10.2441% (0.11 0.02 0.02) = 3.486% kept HN VAL 122 - HA LYS+ 44 51.26 +/-14.40 1.442% * 19.4277% (0.22 0.02 0.02) = 3.239% kept HN SER 88 - HA LYS+ 44 26.38 +/- 5.61 4.715% * 5.2478% (0.06 0.02 0.02) = 2.861% kept HN HIS+ 5 - HA LYS+ 44 28.99 +/- 6.89 2.382% * 10.2441% (0.11 0.02 0.02) = 2.822% kept Distance limit 5.17 A violated in 20 structures by 7.88 A, eliminated. Peak unassigned. Peak 1087 (3.94, 3.94, 56.31 ppm): 1 diagonal assignment: HA LYS+ 44 - HA LYS+ 44 (0.16) kept Peak 1088 (3.71, 4.36, 56.50 ppm): 12 chemical-shift based assignments, quality = 0.184, support = 3.11, residual support = 37.4: O T HD3 PRO 52 - HA TRP 51 2.29 +/- 0.28 41.698% * 64.7982% (0.23 10.00 3.64 37.40) = 60.739% kept O T HD2 PRO 52 - HA TRP 51 2.15 +/- 0.23 58.188% * 30.0149% (0.11 10.00 2.30 37.40) = 39.261% kept HA ILE 48 - HA TRP 51 7.25 +/- 1.70 0.104% * 0.0792% (0.29 1.00 0.02 0.30) = 0.000% HA ILE 48 - HA LYS+ 60 10.58 +/- 2.09 0.008% * 0.1849% (0.67 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA LYS+ 60 15.53 +/- 1.66 0.001% * 1.5127% (0.54 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HA LYS+ 60 15.19 +/- 1.89 0.001% * 0.7007% (0.25 10.00 0.02 0.02) = 0.000% T HB2 HIS+ 4 - HA TRP 51 24.02 +/- 3.39 0.000% * 0.7839% (0.28 10.00 0.02 0.02) = 0.000% T HB2 HIS+ 4 - HA LYS+ 60 32.92 +/- 5.05 0.000% * 1.8300% (0.66 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HA TRP 51 16.76 +/- 2.44 0.000% * 0.0178% (0.06 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HA LYS+ 60 26.09 +/- 4.37 0.000% * 0.0416% (0.15 1.00 0.02 0.02) = 0.000% HA SER 27 - HA TRP 51 20.53 +/- 3.36 0.000% * 0.0108% (0.04 1.00 0.02 0.02) = 0.000% HA SER 27 - HA LYS+ 60 28.97 +/- 6.91 0.000% * 0.0253% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1090 (3.28, 4.35, 56.42 ppm): 10 chemical-shift based assignments, quality = 0.11, support = 3.64, residual support = 37.4: O T HD3 PRO 52 - HA TRP 51 2.29 +/- 0.28 99.347% * 94.2886% (0.11 10.00 3.64 37.40) = 99.999% kept HD3 ARG+ 53 - HA TRP 51 6.61 +/- 1.28 0.506% * 0.0949% (0.11 1.00 0.02 1.12) = 0.001% HE3 LYS+ 63 - HA LYS+ 60 10.62 +/- 2.07 0.056% * 0.4105% (0.48 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA LYS+ 60 15.53 +/- 1.66 0.002% * 4.1062% (0.48 10.00 0.02 0.02) = 0.000% HE3 LYS+ 66 - HA LYS+ 60 12.43 +/- 3.70 0.032% * 0.0820% (0.10 1.00 0.02 0.98) = 0.000% HD3 ARG+ 53 - HA LYS+ 60 15.14 +/- 3.34 0.004% * 0.4132% (0.48 1.00 0.02 0.02) = 0.000% HE3 LYS+ 66 - HA TRP 51 9.04 +/- 1.33 0.051% * 0.0188% (0.02 1.00 0.02 0.02) = 0.000% HE3 LYS+ 63 - HA TRP 51 16.42 +/- 2.34 0.001% * 0.0943% (0.11 1.00 0.02 0.02) = 0.000% HA LEU 23 - HA LYS+ 60 29.40 +/- 4.92 0.000% * 0.3997% (0.47 1.00 0.02 0.02) = 0.000% HA LEU 23 - HA TRP 51 21.50 +/- 2.09 0.000% * 0.0918% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1091 (2.88, 4.24, 56.44 ppm): 9 chemical-shift based assignments, quality = 0.468, support = 1.93, residual support = 1.33: T HD3 PRO 52 - HA GLU- 18 7.73 +/- 1.11 68.464% * 97.8122% (0.47 10.00 1.93 1.33) = 99.973% kept T HD3 PRO 52 - HA LYS+ 44 13.33 +/- 2.22 4.434% * 0.1362% (0.06 10.00 0.02 0.02) = 0.009% HB2 HIS+ 98 - HA GLU- 18 13.11 +/- 3.58 8.109% * 0.0612% (0.28 1.00 0.02 0.02) = 0.007% T HD3 PRO 52 - HA HIS+ 4 22.67 +/- 3.10 0.191% * 1.6618% (0.77 10.00 0.02 0.02) = 0.005% HA1 GLY 58 - HA LYS+ 44 12.23 +/- 3.64 14.425% * 0.0107% (0.05 1.00 0.02 0.02) = 0.002% HB2 HIS+ 98 - HA HIS+ 4 19.61 +/- 6.61 1.260% * 0.1006% (0.47 1.00 0.02 0.02) = 0.002% HA1 GLY 58 - HA GLU- 18 15.48 +/- 2.45 1.451% * 0.0791% (0.37 1.00 0.02 0.02) = 0.002% HB2 HIS+ 98 - HA LYS+ 44 20.26 +/- 5.07 1.628% * 0.0082% (0.04 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA HIS+ 4 28.90 +/- 3.49 0.037% * 0.1300% (0.60 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 18 structures by 2.23 A, eliminated. Peak unassigned. Peak 1092 (2.48, 4.25, 56.44 ppm): 10 chemical-shift based assignments, quality = 0.458, support = 1.93, residual support = 1.33: HD3 PRO 52 - HA GLU- 18 7.73 +/- 1.11 89.344% * 88.9169% (0.46 1.93 1.33) = 99.856% kept HG3 PRO 35 - HA GLU- 18 15.19 +/- 2.16 3.119% * 0.9126% (0.46 0.02 0.02) = 0.036% HA1 GLY 58 - HA GLU- 18 15.48 +/- 2.45 2.108% * 1.1328% (0.57 0.02 0.02) = 0.030% HB VAL 40 - HA GLU- 18 17.70 +/- 3.63 1.650% * 1.3169% (0.66 0.02 0.02) = 0.027% HB3 LYS+ 81 - HA HIS+ 4 27.15 +/- 7.87 1.678% * 0.9282% (0.46 0.02 0.02) = 0.020% HG3 PRO 35 - HA HIS+ 4 28.82 +/- 7.91 0.859% * 1.3099% (0.65 0.02 0.02) = 0.014% HD3 PRO 52 - HA HIS+ 4 22.67 +/- 3.10 0.431% * 1.3197% (0.66 0.02 0.02) = 0.007% HB3 LYS+ 81 - HA GLU- 18 19.90 +/- 2.34 0.554% * 0.6467% (0.32 0.02 0.02) = 0.005% HB VAL 40 - HA HIS+ 4 31.59 +/- 8.75 0.187% * 1.8901% (0.94 0.02 0.02) = 0.004% HA1 GLY 58 - HA HIS+ 4 28.90 +/- 3.49 0.068% * 1.6259% (0.81 0.02 0.02) = 0.001% Distance limit 5.04 A violated in 20 structures by 2.69 A, eliminated. Peak unassigned. Peak 1093 (1.79, 4.29, 56.51 ppm): 36 chemical-shift based assignments, quality = 0.158, support = 1.75, residual support = 4.76: HB3 HIS+ 7 - HA HIS+ 4 2.97 +/- 0.79 95.031% * 49.0121% (0.16 1.76 4.78) = 99.503% kept HD3 PRO 52 - HA GLU- 18 7.73 +/- 1.11 0.732% * 28.8165% (0.08 1.93 1.33) = 0.451% HB3 ARG+ 53 - HA GLU- 18 10.36 +/- 2.92 3.427% * 0.5144% (0.15 0.02 0.02) = 0.038% HB3 LYS+ 44 - HA GLU- 18 13.43 +/- 4.09 0.140% * 1.1550% (0.33 0.02 0.02) = 0.003% HD2 LYS+ 110 - HA HIS+ 4 25.76 +/-13.05 0.106% * 0.5474% (0.16 0.02 0.02) = 0.001% HB VAL 73 - HA GLU- 18 10.47 +/- 2.35 0.287% * 0.1931% (0.05 0.02 0.02) = 0.001% HG2 PRO 31 - HA GLU- 18 11.75 +/- 2.43 0.037% * 1.0853% (0.31 0.02 0.02) = 0.001% HD3 LYS+ 72 - HA GLU- 18 13.08 +/- 3.00 0.054% * 0.4696% (0.13 0.02 0.02) = 0.001% HB2 GLU- 109 - HA HIS+ 4 24.67 +/-11.26 0.067% * 0.2718% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 108 - HA GLU- 18 20.22 +/- 4.95 0.011% * 1.2402% (0.35 0.02 0.02) = 0.000% HD2 LYS+ 110 - HA GLU- 18 23.13 +/- 6.93 0.007% * 1.2264% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 108 - HA HIS+ 4 25.08 +/-10.10 0.013% * 0.5535% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 63 - HA GLU- 18 17.90 +/- 2.39 0.006% * 1.2075% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 108 - HA HIS+ 4 25.53 +/- 9.99 0.033% * 0.2096% (0.06 0.02 0.02) = 0.000% HB3 HIS+ 7 - HA GLU- 18 20.88 +/- 3.99 0.004% * 1.2512% (0.36 0.02 0.02) = 0.000% HG2 LYS+ 108 - HA GLU- 18 20.10 +/- 4.72 0.010% * 0.4696% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA HIS+ 4 28.02 +/-11.05 0.006% * 0.5155% (0.15 0.02 0.02) = 0.000% HB2 GLU- 109 - HA GLU- 18 20.93 +/- 4.51 0.004% * 0.6090% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA GLU- 18 24.93 +/- 5.87 0.002% * 1.1550% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 113 - HA GLU- 18 28.57 +/- 6.91 0.001% * 1.2484% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA HIS+ 4 24.57 +/- 5.42 0.005% * 0.2096% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 113 - HA HIS+ 4 31.35 +/-11.85 0.002% * 0.5572% (0.16 0.02 0.02) = 0.000% HG2 PRO 31 - HA HIS+ 4 25.01 +/- 7.70 0.002% * 0.4844% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 117 - HA HIS+ 4 38.72 +/-13.22 0.001% * 0.5572% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA HIS+ 4 39.36 +/-13.05 0.001% * 0.5474% (0.16 0.02 0.02) = 0.000% HB3 PRO 116 - HA HIS+ 4 35.18 +/-12.84 0.001% * 0.4665% (0.13 0.02 0.02) = 0.000% HB3 PRO 116 - HA GLU- 18 32.41 +/- 7.94 0.000% * 1.0451% (0.30 0.02 0.02) = 0.000% HB VAL 73 - HA HIS+ 4 23.27 +/- 5.15 0.004% * 0.0862% (0.02 0.02 0.02) = 0.000% HB3 ARG+ 53 - HA HIS+ 4 24.10 +/- 4.36 0.001% * 0.2296% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 117 - HA GLU- 18 36.08 +/- 8.42 0.000% * 1.2484% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 44 - HA HIS+ 4 28.58 +/- 6.20 0.001% * 0.5155% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 63 - HA HIS+ 4 30.56 +/- 5.50 0.001% * 0.5390% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HA HIS+ 4 22.67 +/- 3.10 0.002% * 0.1330% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 117 - HA GLU- 18 36.51 +/- 8.52 0.000% * 1.2264% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA HIS+ 4 40.27 +/-13.95 0.002% * 0.1243% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA GLU- 18 37.79 +/- 8.53 0.000% * 0.2786% (0.08 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1094 (1.18, 3.94, 56.30 ppm): 6 chemical-shift based assignments, quality = 0.115, support = 0.02, residual support = 0.02: T HB ILE 68 - HA LYS+ 44 13.12 +/- 1.87 18.668% * 39.8603% (0.11 10.00 0.02 0.02) = 56.244% kept T QG2 THR 106 - HA LYS+ 44 19.52 +/- 4.79 6.769% * 43.1801% (0.12 10.00 0.02 0.02) = 22.092% kept HB3 LYS+ 66 - HA LYS+ 44 12.14 +/- 2.58 26.506% * 4.8041% (0.13 1.00 0.02 0.02) = 9.625% kept HG3 PRO 59 - HA LYS+ 44 12.58 +/- 5.17 32.675% * 2.6190% (0.07 1.00 0.02 0.02) = 6.468% kept HG LEU 74 - HA LYS+ 44 14.71 +/- 2.73 10.571% * 4.8276% (0.14 1.00 0.02 0.02) = 3.857% kept HB2 LEU 74 - HA LYS+ 44 16.31 +/- 3.45 4.812% * 4.7089% (0.13 1.00 0.02 0.02) = 1.713% kept Distance limit 5.50 A violated in 15 structures by 3.20 A, eliminated. Peak unassigned. Peak 1095 (0.87, 4.34, 56.53 ppm): 15 chemical-shift based assignments, quality = 0.201, support = 0.0195, residual support = 0.0195: QG2 VAL 47 - HA LYS+ 60 9.57 +/- 2.74 66.875% * 8.7238% (0.21 0.02 0.02) = 70.714% kept QG1 VAL 40 - HA LYS+ 60 15.78 +/- 3.61 8.236% * 9.1001% (0.21 0.02 0.02) = 9.085% kept QD1 LEU 90 - HA LYS+ 60 18.08 +/- 4.26 6.840% * 9.7707% (0.23 0.02 0.02) = 8.101% kept QG2 ILE 100 - HA LYS+ 60 19.43 +/- 3.53 2.683% * 10.0571% (0.24 0.02 0.02) = 3.271% kept HG LEU 74 - HA LYS+ 60 16.92 +/- 2.34 4.514% * 5.2124% (0.12 0.02 0.02) = 2.852% kept QD1 ILE 100 - HA LYS+ 60 19.95 +/- 3.33 1.690% * 9.7467% (0.23 0.02 0.02) = 1.997% kept HB ILE 101 - HA LYS+ 60 19.01 +/- 3.02 2.322% * 5.7320% (0.13 0.02 0.02) = 1.613% kept QG2 VAL 13 - HA LYS+ 60 18.71 +/- 2.86 3.673% * 2.1561% (0.05 0.02 0.02) = 0.960% QG1 VAL 80 - HA LYS+ 60 21.71 +/- 4.10 0.887% * 4.8845% (0.11 0.02 0.02) = 0.525% QG2 VAL 105 - HA LYS+ 60 19.15 +/- 3.48 1.763% * 1.6810% (0.04 0.02 0.02) = 0.359% QG2 VAL 122 - HA LYS+ 60 43.48 +/-12.23 0.238% * 10.7983% (0.25 0.02 0.02) = 0.311% QG1 VAL 122 - HA LYS+ 60 43.75 +/-12.07 0.119% * 6.6080% (0.16 0.02 0.02) = 0.095% QG2 VAL 125 - HA LYS+ 60 48.12 +/-14.05 0.081% * 8.7238% (0.21 0.02 0.02) = 0.085% HG3 LYS+ 117 - HA LYS+ 60 42.28 +/-10.14 0.039% * 4.0889% (0.10 0.02 0.02) = 0.019% HG2 LYS+ 117 - HA LYS+ 60 42.48 +/- 9.89 0.040% * 2.7166% (0.06 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 18 structures by 3.40 A, eliminated. Peak unassigned. Peak 1096 (0.73, 4.25, 56.49 ppm): 20 chemical-shift based assignments, quality = 0.677, support = 0.0196, residual support = 0.0272: QD1 ILE 68 - HA GLU- 18 7.82 +/- 2.69 29.771% * 6.8845% (0.74 0.02 0.02) = 41.017% kept QD1 LEU 9 - HA HIS+ 4 8.38 +/- 1.96 14.064% * 7.7355% (0.83 0.02 0.02) = 21.771% kept QD2 LEU 9 - HA HIS+ 4 8.72 +/- 1.46 8.983% * 7.8219% (0.84 0.02 0.02) = 14.062% kept QG2 ILE 48 - HA GLU- 18 8.94 +/- 2.81 13.378% * 2.8556% (0.31 0.02 0.02) = 7.645% kept QG2 ILE 101 - HA GLU- 18 8.37 +/- 1.05 13.333% * 2.1439% (0.23 0.02 0.02) = 5.720% kept HG LEU 74 - HA GLU- 18 8.20 +/- 1.36 12.775% * 1.1950% (0.13 0.02 0.27) = 3.055% kept QG2 VAL 40 - HA GLU- 18 14.72 +/- 3.49 1.590% * 6.0251% (0.65 0.02 0.02) = 1.917% kept HG3 LYS+ 66 - HA GLU- 18 12.00 +/- 2.60 1.138% * 6.2293% (0.67 0.02 0.02) = 1.419% kept QD2 LEU 9 - HA GLU- 18 15.73 +/- 3.21 0.911% * 6.8845% (0.74 0.02 0.02) = 1.255% kept QD1 LEU 9 - HA GLU- 18 16.04 +/- 3.48 0.694% * 6.8084% (0.73 0.02 0.02) = 0.945% HG3 LYS+ 44 - HA GLU- 18 13.47 +/- 3.50 2.896% * 1.3746% (0.15 0.02 0.02) = 0.797% QG2 VAL 40 - HA HIS+ 4 26.31 +/- 7.15 0.087% * 6.8456% (0.74 0.02 0.02) = 0.119% QD1 ILE 68 - HA HIS+ 4 20.44 +/- 3.37 0.075% * 7.8219% (0.84 0.02 0.02) = 0.117% QG2 ILE 101 - HA HIS+ 4 17.54 +/- 4.13 0.191% * 2.4358% (0.26 0.02 0.02) = 0.093% QG2 ILE 48 - HA HIS+ 4 21.90 +/- 3.02 0.046% * 3.2444% (0.35 0.02 0.02) = 0.030% HG3 LYS+ 66 - HA HIS+ 4 26.78 +/- 3.74 0.012% * 7.0776% (0.76 0.02 0.02) = 0.018% HG LEU 74 - HA HIS+ 4 22.68 +/- 3.49 0.033% * 1.3577% (0.15 0.02 0.02) = 0.009% HG3 LYS+ 44 - HA HIS+ 4 28.21 +/- 6.43 0.021% * 1.5618% (0.17 0.02 0.02) = 0.006% HG2 LYS+ 120 - HA HIS+ 4 45.69 +/-15.93 0.002% * 7.2850% (0.79 0.02 0.02) = 0.003% HG2 LYS+ 120 - HA GLU- 18 43.54 +/-10.38 0.001% * 6.4119% (0.69 0.02 0.02) = 0.001% Distance limit 5.11 A violated in 7 structures by 0.46 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1097 (0.73, 3.93, 56.31 ppm): 10 chemical-shift based assignments, quality = 0.0323, support = 1.55, residual support = 6.92: O HG3 LYS+ 44 - HA LYS+ 44 2.75 +/- 0.66 92.690% * 37.1205% (0.03 1.62 7.53) = 91.876% kept QG2 ILE 48 - HA LYS+ 44 6.28 +/- 1.48 6.479% * 46.6622% (0.07 0.79 0.02) = 8.073% kept QG2 VAL 40 - HA LYS+ 44 7.25 +/- 1.38 0.621% * 2.3525% (0.15 0.02 0.02) = 0.039% HG3 LYS+ 66 - HA LYS+ 44 12.21 +/- 2.45 0.113% * 2.2754% (0.14 0.02 0.02) = 0.007% QD1 ILE 68 - HA LYS+ 44 11.91 +/- 2.21 0.042% * 2.6173% (0.16 0.02 0.02) = 0.003% QD1 LEU 9 - HA LYS+ 44 20.90 +/- 6.24 0.009% * 2.5315% (0.16 0.02 0.02) = 0.001% QG2 ILE 101 - HA LYS+ 44 14.28 +/- 2.97 0.023% * 0.8948% (0.06 0.02 0.02) = 0.001% QD2 LEU 9 - HA LYS+ 44 20.97 +/- 5.50 0.004% * 2.6173% (0.16 0.02 0.02) = 0.000% HG LEU 74 - HA LYS+ 44 14.71 +/- 2.73 0.019% * 0.4473% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 120 - HA LYS+ 44 47.83 +/-14.16 0.001% * 2.4814% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1101 (1.85, 4.36, 56.28 ppm): 9 chemical-shift based assignments, quality = 0.427, support = 1.84, residual support = 12.7: HB2 PRO 59 - HA LYS+ 60 4.21 +/- 0.34 79.335% * 9.9147% (0.36 1.00 2.09 17.23) = 56.130% kept T HB2 LYS+ 66 - HA LYS+ 60 9.60 +/- 2.61 5.496% * 71.6817% (0.53 10.00 1.03 0.98) = 28.115% kept HB3 PRO 59 - HA LYS+ 60 5.54 +/- 0.21 15.053% * 14.6618% (0.47 1.00 2.39 17.23) = 15.749% kept T HB3 LYS+ 72 - HA LYS+ 60 20.14 +/- 4.06 0.022% * 1.3891% (0.53 10.00 0.02 0.02) = 0.002% T HB2 PRO 104 - HA LYS+ 60 19.65 +/- 4.25 0.020% * 1.3555% (0.52 10.00 0.02 0.02) = 0.002% T HD3 PRO 52 - HA LYS+ 60 15.53 +/- 1.66 0.051% * 0.3887% (0.15 10.00 0.02 0.02) = 0.001% T HB VAL 73 - HA LYS+ 60 20.13 +/- 2.74 0.012% * 0.4532% (0.17 10.00 0.02 0.02) = 0.000% HG3 PRO 112 - HA LYS+ 60 31.57 +/- 7.88 0.010% * 0.1227% (0.47 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA LYS+ 60 42.86 +/-10.46 0.000% * 0.0327% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1106 (8.97, 0.69, 14.34 ppm): 10 chemical-shift based assignments, quality = 0.44, support = 1.32, residual support = 0.717: HN LEU 17 - QD1 ILE 19 6.74 +/- 1.44 27.142% * 53.1591% (0.55 1.37 0.91) = 57.812% kept HN MET 97 - QD1 ILE 19 9.00 +/- 4.29 21.412% * 25.4533% (0.48 0.76 0.19) = 21.837% kept HN PHE 21 - QD1 ILE 19 6.28 +/- 1.05 31.238% * 11.2344% (0.08 2.07 1.04) = 14.062% kept HN THR 96 - QD1 ILE 19 9.11 +/- 4.10 16.784% * 9.3106% (0.11 1.17 0.12) = 6.262% kept HN ARG+ 22 - QD1 ILE 19 8.55 +/- 0.98 3.417% * 0.2001% (0.14 0.02 0.02) = 0.027% HN LEU 17 - HG2 LYS+ 120 42.17 +/- 9.78 0.001% * 0.2602% (0.18 0.02 0.02) = 0.000% HN ARG+ 22 - HG2 LYS+ 120 45.09 +/-13.73 0.002% * 0.0672% (0.05 0.02 0.02) = 0.000% HN MET 97 - HG2 LYS+ 120 43.80 +/- 8.79 0.001% * 0.2252% (0.16 0.02 0.02) = 0.000% HN PHE 21 - HG2 LYS+ 120 44.47 +/-12.57 0.002% * 0.0365% (0.03 0.02 0.02) = 0.000% HN THR 96 - HG2 LYS+ 120 44.35 +/- 8.61 0.001% * 0.0533% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1107 (8.86, 0.73, 14.31 ppm): 4 chemical-shift based assignments, quality = 0.859, support = 4.33, residual support = 31.3: HN ILE 68 - QD1 ILE 68 4.16 +/- 0.48 99.966% * 99.0465% (0.86 4.33 31.26) = 100.000% kept HN ASP- 36 - QD1 ILE 68 18.14 +/- 3.63 0.032% * 0.2070% (0.39 0.02 0.02) = 0.000% HN ILE 68 - HG2 LYS+ 120 46.29 +/-10.69 0.001% * 0.5141% (0.97 0.02 0.02) = 0.000% HN ASP- 36 - HG2 LYS+ 120 50.30 +/-15.98 0.001% * 0.2325% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1108 (7.34, 0.69, 14.34 ppm): 16 chemical-shift based assignments, quality = 0.502, support = 2.09, residual support = 11.9: QE PHE 34 - QD1 ILE 19 4.32 +/- 0.81 49.038% * 32.4533% (0.54 1.99 12.11) = 56.563% kept HZ PHE 34 - QD1 ILE 19 5.34 +/- 1.42 23.015% * 30.5497% (0.54 1.87 12.11) = 24.990% kept QD PHE 34 - QD1 ILE 19 5.41 +/- 0.87 16.317% * 28.5427% (0.32 2.98 12.11) = 16.553% kept HE21 GLN 16 - QD1 ILE 19 7.80 +/- 1.57 7.366% * 7.1282% (0.54 0.44 0.02) = 1.866% kept HN VAL 47 - QD1 ILE 19 10.31 +/- 2.88 2.663% * 0.1649% (0.27 0.02 0.02) = 0.016% HZ2 TRP 51 - QD1 ILE 19 10.33 +/- 2.31 0.923% * 0.3270% (0.54 0.02 0.02) = 0.011% HE22 GLN 102 - QD1 ILE 19 13.27 +/- 3.44 0.624% * 0.0593% (0.10 0.02 0.02) = 0.001% HN ARG+ 84 - QD1 ILE 19 16.96 +/- 2.65 0.049% * 0.1393% (0.23 0.02 0.02) = 0.000% HN VAL 47 - HG2 LYS+ 120 47.23 +/-13.43 0.001% * 0.0563% (0.09 0.02 0.02) = 0.000% QE PHE 34 - HG2 LYS+ 120 41.07 +/-11.65 0.001% * 0.1116% (0.18 0.02 0.02) = 0.000% QD PHE 34 - HG2 LYS+ 120 41.66 +/-12.36 0.001% * 0.0655% (0.11 0.02 0.02) = 0.000% HZ2 TRP 51 - HG2 LYS+ 120 41.56 +/- 9.53 0.000% * 0.1116% (0.18 0.02 0.02) = 0.000% HE21 GLN 16 - HG2 LYS+ 120 42.62 +/- 9.90 0.000% * 0.1111% (0.18 0.02 0.02) = 0.000% HZ PHE 34 - HG2 LYS+ 120 45.85 +/-12.72 0.000% * 0.1116% (0.18 0.02 0.02) = 0.000% HN ARG+ 84 - HG2 LYS+ 120 43.30 +/- 9.73 0.000% * 0.0475% (0.08 0.02 0.02) = 0.000% HE22 GLN 102 - HG2 LYS+ 120 38.16 +/- 8.01 0.001% * 0.0203% (0.03 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1110 (4.99, 0.73, 14.26 ppm): 4 chemical-shift based assignments, quality = 0.737, support = 3.87, residual support = 31.3: HA ILE 68 - QD1 ILE 68 3.20 +/- 0.61 99.960% * 99.0207% (0.74 3.87 31.26) = 100.000% kept HA PHE 34 - QD1 ILE 68 14.82 +/- 3.49 0.040% * 0.2286% (0.33 0.02 0.02) = 0.000% HA PHE 34 - HG2 LYS+ 120 47.61 +/-14.51 0.000% * 0.2317% (0.33 0.02 0.02) = 0.000% HA ILE 68 - HG2 LYS+ 120 44.92 +/- 9.83 0.000% * 0.5190% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1111 (4.88, 0.69, 14.32 ppm): 9 chemical-shift based assignments, quality = 0.574, support = 3.23, residual support = 21.8: HA ILE 19 - QD1 ILE 19 2.99 +/- 0.73 67.751% * 85.2569% (0.59 3.30 22.42) = 96.794% kept HA SER 69 - QD1 ILE 68 4.14 +/- 1.12 20.945% * 6.6714% (0.12 1.23 4.38) = 2.342% kept HA THR 95 - QD1 ILE 19 9.30 +/- 3.94 7.390% * 6.8930% (0.37 0.42 0.02) = 0.854% HA SER 69 - QD1 ILE 19 11.06 +/- 3.62 0.868% * 0.5303% (0.61 0.02 0.02) = 0.008% HA THR 95 - QD1 ILE 68 7.50 +/- 2.13 2.830% * 0.0662% (0.08 0.02 0.02) = 0.003% HA ILE 19 - QD1 ILE 68 9.84 +/- 2.66 0.216% * 0.1053% (0.12 0.02 0.02) = 0.000% HA SER 69 - HG2 LYS+ 120 46.06 +/- 9.67 0.000% * 0.1845% (0.21 0.02 0.02) = 0.000% HA ILE 19 - HG2 LYS+ 120 43.75 +/-11.33 0.000% * 0.1796% (0.21 0.02 0.02) = 0.000% HA THR 95 - HG2 LYS+ 120 44.98 +/- 8.82 0.000% * 0.1129% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1112 (4.18, 0.73, 14.30 ppm): 12 chemical-shift based assignments, quality = 0.416, support = 3.01, residual support = 39.6: T HD3 PRO 52 - QD1 ILE 68 4.81 +/- 1.25 39.868% * 96.1328% (0.42 10.00 3.03 39.80) = 99.463% kept T HA VAL 73 - QD1 ILE 68 4.38 +/- 1.15 58.495% * 0.3405% (0.15 10.00 0.02 0.02) = 0.517% T HA LYS+ 44 - QD1 ILE 68 11.91 +/- 2.21 1.098% * 0.6659% (0.29 10.00 0.02 0.02) = 0.019% HA ASP- 82 - QD1 ILE 68 12.70 +/- 2.82 0.349% * 0.0565% (0.25 1.00 0.02 0.02) = 0.001% HA GLU- 64 - QD1 ILE 68 12.86 +/- 1.11 0.153% * 0.1070% (0.47 1.00 0.02 0.02) = 0.000% T HA LYS+ 44 - HG2 LYS+ 120 47.83 +/-14.16 0.021% * 0.7357% (0.32 10.00 0.02 0.02) = 0.000% HA MET 126 - HG2 LYS+ 120 19.53 +/- 1.09 0.011% * 0.1799% (0.78 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG2 LYS+ 120 42.87 +/- 9.40 0.001% * 1.0621% (0.46 10.00 0.02 0.02) = 0.000% HA GLU- 64 - HG2 LYS+ 120 49.49 +/-13.30 0.004% * 0.1182% (0.51 1.00 0.02 0.02) = 0.000% T HA VAL 73 - HG2 LYS+ 120 42.74 +/- 7.76 0.000% * 0.3762% (0.16 10.00 0.02 0.02) = 0.000% HA MET 126 - QD1 ILE 68 47.96 +/- 9.06 0.000% * 0.1628% (0.71 1.00 0.02 0.02) = 0.000% HA ASP- 82 - HG2 LYS+ 120 41.65 +/- 9.69 0.000% * 0.0625% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.11 A, kept. Peak 1113 (2.88, 0.73, 14.31 ppm): 6 chemical-shift based assignments, quality = 0.81, support = 3.03, residual support = 39.8: T HD3 PRO 52 - QD1 ILE 68 4.81 +/- 1.25 95.682% * 97.2262% (0.81 10.00 3.03 39.80) = 99.969% kept T HA1 GLY 58 - QD1 ILE 68 10.07 +/- 1.68 3.716% * 0.7677% (0.64 10.00 0.02 0.02) = 0.031% HB2 HIS+ 98 - QD1 ILE 68 12.60 +/- 2.55 0.582% * 0.0467% (0.39 1.00 0.02 0.02) = 0.000% T HA1 GLY 58 - HG2 LYS+ 120 44.30 +/-12.41 0.015% * 0.8420% (0.70 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG2 LYS+ 120 42.87 +/- 9.40 0.002% * 1.0663% (0.89 10.00 0.02 0.02) = 0.000% HB2 HIS+ 98 - HG2 LYS+ 120 40.93 +/- 8.91 0.002% * 0.0512% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.11 A, kept. Peak 1114 (1.67, 0.69, 14.35 ppm): 24 chemical-shift based assignments, quality = 0.526, support = 2.48, residual support = 5.25: HB3 GLU- 18 - QD1 ILE 19 4.37 +/- 1.03 48.647% * 34.6889% (0.54 1.00 2.36 5.55) = 59.782% kept HB2 GLU- 18 - QD1 ILE 19 5.04 +/- 1.19 22.471% * 43.4549% (0.55 1.00 2.92 5.55) = 34.593% kept HB3 MET 97 - QD1 ILE 19 9.37 +/- 4.65 23.861% * 5.9486% (0.21 1.00 1.06 0.19) = 5.028% kept T HD3 PRO 52 - QD1 ILE 19 8.77 +/- 1.37 1.269% * 8.5675% (0.10 10.00 0.31 0.02) = 0.385% T HD3 LYS+ 55 - QD1 ILE 19 13.60 +/- 2.75 1.481% * 2.2919% (0.42 10.00 0.02 0.02) = 0.120% T HG2 LYS+ 66 - QD1 ILE 19 11.28 +/- 2.81 0.773% * 2.9395% (0.54 10.00 0.02 0.02) = 0.081% HD3 LYS+ 66 - QD1 ILE 19 11.41 +/- 2.82 0.508% * 0.2690% (0.50 1.00 0.02 0.02) = 0.005% HB VAL 99 - QD1 ILE 19 10.79 +/- 2.69 0.408% * 0.2292% (0.42 1.00 0.02 0.02) = 0.003% HB3 ARG+ 22 - QD1 ILE 19 9.96 +/- 1.21 0.386% * 0.0926% (0.17 1.00 0.02 0.02) = 0.001% HB2 HIS+ 8 - QD1 ILE 19 16.25 +/- 3.84 0.069% * 0.1819% (0.34 1.00 0.02 0.02) = 0.000% HB2 HIS+ 8 - HG2 LYS+ 120 45.16 +/-16.08 0.108% * 0.0518% (0.10 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - QD1 ILE 19 17.35 +/- 2.52 0.014% * 0.1819% (0.34 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HG2 LYS+ 120 20.57 +/- 1.05 0.004% * 0.0836% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 99 - HG2 LYS+ 120 40.64 +/- 9.44 0.000% * 0.0652% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HG2 LYS+ 120 45.27 +/-14.05 0.001% * 0.0263% (0.05 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG2 LYS+ 120 42.87 +/- 9.40 0.000% * 0.1560% (0.03 10.00 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 LYS+ 120 40.85 +/-10.03 0.000% * 0.0652% (0.12 1.00 0.02 0.02) = 0.000% HB3 MET 126 - QD1 ILE 19 48.62 +/-10.66 0.000% * 0.2940% (0.54 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG2 LYS+ 120 42.92 +/- 9.82 0.000% * 0.0518% (0.10 1.00 0.02 0.02) = 0.000% HD3 LYS+ 66 - HG2 LYS+ 120 44.62 +/-10.70 0.000% * 0.0765% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 66 - HG2 LYS+ 120 45.30 +/-10.88 0.000% * 0.0836% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLU- 18 - HG2 LYS+ 120 43.49 +/-11.01 0.000% * 0.0836% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HG2 LYS+ 120 43.40 +/-10.22 0.000% * 0.0846% (0.16 1.00 0.02 0.02) = 0.000% HB3 MET 97 - HG2 LYS+ 120 43.71 +/- 9.24 0.000% * 0.0320% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 1118 (0.91, 0.73, 14.31 ppm): 34 chemical-shift based assignments, quality = 0.739, support = 3.44, residual support = 27.6: O HG13 ILE 68 - QD1 ILE 68 2.14 +/- 0.02 57.282% * 42.7660% (0.73 3.77 31.26) = 85.572% kept O HD3 LYS+ 120 - HG2 LYS+ 120 2.63 +/- 0.29 19.643% * 13.7964% (0.89 1.00 5.63) = 9.466% kept HG LEU 74 - QD1 ILE 68 4.79 +/- 1.16 2.562% * 31.5397% (0.53 3.87 9.71) = 2.822% kept QG2 VAL 73 - QD1 ILE 68 4.90 +/- 1.62 8.169% * 5.6884% (0.81 0.45 0.02) = 1.623% kept QD1 LEU 17 - QD1 ILE 68 4.34 +/- 1.42 8.733% * 1.6485% (0.36 0.30 0.64) = 0.503% QG1 VAL 105 - QD1 ILE 68 8.74 +/- 2.62 2.919% * 0.1019% (0.33 0.02 0.02) = 0.010% QD1 LEU 67 - QD1 ILE 68 6.32 +/- 0.93 0.166% * 0.2075% (0.67 0.02 35.60) = 0.001% QG1 VAL 47 - QD1 ILE 68 9.21 +/- 2.08 0.083% * 0.1865% (0.60 0.02 0.02) = 0.001% QG1 VAL 122 - HG2 LYS+ 120 6.31 +/- 1.31 0.284% * 0.0523% (0.17 0.02 0.02) = 0.001% QG2 VAL 105 - QD1 ILE 68 9.81 +/- 2.48 0.072% * 0.1757% (0.57 0.02 0.02) = 0.000% QG2 VAL 99 - QD1 ILE 68 9.69 +/- 2.04 0.038% * 0.2435% (0.79 0.02 0.02) = 0.000% HG2 LYS+ 78 - QD1 ILE 68 12.45 +/- 3.13 0.006% * 0.2268% (0.73 0.02 0.02) = 0.000% QG2 VAL 62 - QD1 ILE 68 8.64 +/- 1.54 0.029% * 0.0367% (0.12 0.02 0.02) = 0.000% QG2 VAL 87 - QD1 ILE 68 14.87 +/- 2.91 0.004% * 0.2174% (0.70 0.02 0.02) = 0.000% QD1 ILE 100 - QD1 ILE 68 11.47 +/- 1.63 0.004% * 0.0965% (0.31 0.02 0.02) = 0.000% QG1 VAL 80 - QD1 ILE 68 11.35 +/- 2.13 0.005% * 0.0755% (0.24 0.02 0.02) = 0.000% HG12 ILE 29 - QD1 ILE 68 15.28 +/- 3.22 0.001% * 0.0419% (0.14 0.02 0.02) = 0.000% QG1 VAL 47 - HG2 LYS+ 120 38.94 +/-11.23 0.000% * 0.2053% (0.66 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 LYS+ 120 39.15 +/-10.94 0.000% * 0.0405% (0.13 0.02 0.02) = 0.000% QG2 VAL 99 - HG2 LYS+ 120 34.33 +/- 7.92 0.000% * 0.2681% (0.87 0.02 0.02) = 0.000% QG2 VAL 87 - HG2 LYS+ 120 41.12 +/-11.44 0.000% * 0.2393% (0.77 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 LYS+ 120 40.02 +/- 9.84 0.000% * 0.2284% (0.74 0.02 0.02) = 0.000% QD1 ILE 100 - HG2 LYS+ 120 30.69 +/- 6.28 0.000% * 0.1063% (0.34 0.02 0.02) = 0.000% QG2 VAL 105 - HG2 LYS+ 120 29.99 +/- 4.72 0.000% * 0.1934% (0.62 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 LYS+ 120 34.54 +/- 6.55 0.000% * 0.2759% (0.89 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG2 LYS+ 120 40.66 +/-10.36 0.000% * 0.2497% (0.81 0.02 0.02) = 0.000% HD3 LYS+ 120 - QD1 ILE 68 37.31 +/- 7.61 0.000% * 0.2507% (0.81 0.02 0.02) = 0.000% QG1 VAL 80 - HG2 LYS+ 120 34.71 +/- 7.69 0.000% * 0.0831% (0.27 0.02 0.02) = 0.000% QG1 VAL 105 - HG2 LYS+ 120 31.52 +/- 5.10 0.000% * 0.1122% (0.36 0.02 0.02) = 0.000% QD1 LEU 17 - HG2 LYS+ 120 35.35 +/- 7.04 0.000% * 0.1229% (0.40 0.02 0.02) = 0.000% HG13 ILE 68 - HG2 LYS+ 120 44.07 +/- 9.15 0.000% * 0.2497% (0.81 0.02 0.02) = 0.000% HG LEU 74 - HG2 LYS+ 120 42.48 +/- 8.58 0.000% * 0.1796% (0.58 0.02 0.02) = 0.000% QG1 VAL 122 - QD1 ILE 68 34.12 +/- 6.58 0.000% * 0.0476% (0.15 0.02 0.02) = 0.000% HG12 ILE 29 - HG2 LYS+ 120 44.60 +/-14.11 0.000% * 0.0461% (0.15 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1121 (0.73, 0.73, 14.30 ppm): 2 diagonal assignments: HG2 LYS+ 120 - HG2 LYS+ 120 (0.97) kept QD1 ILE 68 - QD1 ILE 68 (0.89) kept Peak 1125 (0.02, 0.69, 14.33 ppm): 2 chemical-shift based assignments, quality = 0.388, support = 4.63, residual support = 22.4: QG2 ILE 19 - QD1 ILE 19 2.50 +/- 0.56 100.000% * 99.8843% (0.39 4.63 22.42) = 100.000% kept QG2 ILE 19 - HG2 LYS+ 120 37.12 +/-10.00 0.000% * 0.1157% (0.10 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1126 (8.78, 0.39, 14.01 ppm): 4 chemical-shift based assignments, quality = 0.171, support = 2.93, residual support = 19.0: HN VAL 62 - QD1 ILE 48 4.77 +/- 1.19 80.330% * 93.9455% (0.17 2.95 19.14) = 99.363% kept HN THR 95 - QD1 ILE 48 9.30 +/- 2.73 10.992% * 2.5349% (0.68 0.02 0.02) = 0.367% HN SER 69 - QD1 ILE 48 7.91 +/- 1.33 8.018% * 2.4682% (0.67 0.02 0.02) = 0.261% HN PHE 34 - QD1 ILE 48 12.87 +/- 2.28 0.659% * 1.0514% (0.28 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 1 structures by 0.17 A, kept. Peak 1127 (8.44, 4.27, 55.48 ppm): 9 chemical-shift based assignments, quality = 0.162, support = 0.02, residual support = 0.02: HN GLY 92 - HA LEU 90 5.63 +/- 0.90 88.044% * 4.4116% (0.12 0.02 0.02) = 76.253% kept HN HIS+ 14 - HA LEU 90 17.83 +/- 4.63 4.483% * 8.8838% (0.24 0.02 0.02) = 7.818% kept HN GLU- 107 - HA LEU 90 21.47 +/- 6.06 4.839% * 8.1463% (0.22 0.02 0.02) = 7.738% kept HN LEU 74 - HA LEU 90 13.00 +/- 2.01 1.250% * 18.2918% (0.49 0.02 0.02) = 4.491% kept HN GLU- 75 - HA LEU 90 13.91 +/- 2.34 0.952% * 13.6112% (0.37 0.02 0.02) = 2.545% kept HN ARG+ 53 - HA LEU 90 15.93 +/- 2.76 0.378% * 14.3888% (0.39 0.02 0.02) = 1.067% kept HN HIS+ 6 - HA LEU 90 28.27 +/- 6.53 0.043% * 7.4369% (0.20 0.02 0.02) = 0.063% HN LYS+ 113 - HA LEU 90 32.21 +/- 6.16 0.008% * 11.2185% (0.30 0.02 0.02) = 0.018% HN CYS 123 - HA LEU 90 52.35 +/-12.76 0.003% * 13.6112% (0.37 0.02 0.02) = 0.008% Distance limit 4.98 A violated in 10 structures by 0.66 A, eliminated. Peak unassigned. Peak 1128 (8.29, 4.29, 55.60 ppm): 8 chemical-shift based assignments, quality = 0.333, support = 3.15, residual support = 16.2: O HN ALA 91 - HA LEU 90 2.26 +/- 0.07 98.570% * 96.9235% (0.33 3.15 16.25) = 99.994% kept HN ASN 89 - HA LEU 90 4.82 +/- 0.40 1.279% * 0.4586% (0.25 0.02 0.54) = 0.006% HN GLN 16 - HA LEU 90 17.38 +/- 4.17 0.141% * 0.1403% (0.08 0.02 0.02) = 0.000% HN ASP- 28 - HA LEU 90 25.83 +/- 7.19 0.008% * 0.6841% (0.37 0.02 0.02) = 0.000% HN LEU 9 - HA LEU 90 24.80 +/- 6.12 0.001% * 0.6841% (0.37 0.02 0.02) = 0.000% HN HIS+ 8 - HA LEU 90 25.55 +/- 6.38 0.000% * 0.6706% (0.36 0.02 0.02) = 0.000% HN HIS+ 7 - HA LEU 90 26.79 +/- 6.37 0.000% * 0.1971% (0.11 0.02 0.02) = 0.000% HN VAL 99 - HA LEU 90 19.81 +/- 1.88 0.000% * 0.2418% (0.13 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 1129 (7.41, 0.40, 14.05 ppm): 3 chemical-shift based assignments, quality = 0.292, support = 1.61, residual support = 2.19: HN THR 61 - QD1 ILE 48 5.99 +/- 1.45 53.050% * 84.0172% (0.26 1.72 2.34) = 93.391% kept HE21 GLN 16 - QD1 ILE 48 9.06 +/- 2.36 17.888% * 13.3397% (0.83 0.08 0.02) = 5.000% kept HN GLU- 64 - QD1 ILE 48 6.49 +/- 1.05 29.062% * 2.6432% (0.69 0.02 0.02) = 1.610% kept Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1130 (7.31, 0.39, 14.04 ppm): 8 chemical-shift based assignments, quality = 0.536, support = 5.23, residual support = 93.0: HN ILE 48 - QD1 ILE 48 3.86 +/- 0.31 86.843% * 60.5547% (0.53 5.35 97.30) = 95.198% kept HN VAL 47 - QD1 ILE 48 5.92 +/- 0.53 6.998% * 37.3621% (0.62 2.83 8.63) = 4.733% kept HE21 GLN 16 - QD1 ILE 48 9.06 +/- 2.36 2.641% * 1.2838% (0.72 0.08 0.02) = 0.061% HZ2 TRP 51 - QD1 ILE 48 10.20 +/- 2.73 1.664% * 0.0916% (0.22 0.02 0.30) = 0.003% QD PHE 34 - QD1 ILE 48 10.38 +/- 1.74 0.511% * 0.2391% (0.56 0.02 0.02) = 0.002% QE PHE 34 - QD1 ILE 48 9.76 +/- 1.92 0.762% * 0.0916% (0.22 0.02 0.02) = 0.001% HZ PHE 34 - QD1 ILE 48 10.90 +/- 2.33 0.543% * 0.0916% (0.22 0.02 0.02) = 0.001% HN ARG+ 84 - QD1 ILE 48 16.73 +/- 3.33 0.038% * 0.2856% (0.67 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1131 (6.37, 4.29, 14.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1132 (4.71, 0.39, 14.05 ppm): 7 chemical-shift based assignments, quality = 0.169, support = 1.45, residual support = 1.69: T HD3 PRO 52 - QD1 ILE 48 7.27 +/- 1.93 32.335% * 68.7940% (0.13 10.00 0.84 1.15) = 54.741% kept HA THR 61 - QD1 ILE 48 5.76 +/- 1.15 63.511% * 28.9224% (0.21 1.00 2.20 2.34) = 45.203% kept HA PRO 31 - QD1 ILE 48 13.61 +/- 2.76 1.173% * 0.6878% (0.56 1.00 0.02 0.02) = 0.020% HA2 GLY 30 - QD1 ILE 48 13.76 +/- 2.53 0.845% * 0.8960% (0.73 1.00 0.02 0.02) = 0.019% HA GLN 16 - QD1 ILE 48 11.13 +/- 2.16 2.053% * 0.3231% (0.26 1.00 0.02 0.02) = 0.016% HA HIS+ 7 - QD1 ILE 48 20.39 +/- 4.48 0.080% * 0.1659% (0.13 1.00 0.02 0.02) = 0.000% HA ASN 119 - QD1 ILE 48 36.26 +/- 8.82 0.002% * 0.2109% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 3 structures by 0.23 A, kept. Not enough quality. Peak unassigned. Peak 1145 (3.87, 0.39, 14.06 ppm): 11 chemical-shift based assignments, quality = 0.374, support = 2.91, residual support = 82.8: HA ILE 48 - QD1 ILE 48 3.38 +/- 0.64 93.073% * 16.9778% (0.34 1.00 3.28 97.30) = 84.901% kept T HD3 PRO 52 - QD1 ILE 48 7.27 +/- 1.93 3.549% * 72.9697% (0.57 10.00 0.84 1.15) = 13.913% kept HA LYS+ 44 - QD1 ILE 48 6.55 +/- 1.09 3.270% * 6.7379% (0.54 1.00 0.82 0.02) = 1.184% kept T HB3 SER 88 - QD1 ILE 48 18.09 +/- 4.07 0.013% * 2.1503% (0.70 10.00 0.02 0.02) = 0.002% HB2 SER 85 - QD1 ILE 48 17.23 +/- 3.64 0.014% * 0.2430% (0.80 1.00 0.02 0.02) = 0.000% HB3 SER 77 - QD1 ILE 48 13.67 +/- 2.92 0.054% * 0.0425% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 87 - QD1 ILE 48 19.83 +/- 4.23 0.007% * 0.2288% (0.75 1.00 0.02 0.02) = 0.000% HD2 PRO 86 - QD1 ILE 48 18.31 +/- 3.72 0.010% * 0.1604% (0.53 1.00 0.02 0.02) = 0.000% HD3 PRO 86 - QD1 ILE 48 18.37 +/- 3.63 0.009% * 0.1111% (0.36 1.00 0.02 0.02) = 0.000% HD2 PRO 116 - QD1 ILE 48 29.47 +/- 6.45 0.002% * 0.1800% (0.59 1.00 0.02 0.02) = 0.000% HA VAL 125 - QD1 ILE 48 46.93 +/-11.78 0.000% * 0.1985% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1146 (3.44, 0.39, 14.04 ppm): 9 chemical-shift based assignments, quality = 0.732, support = 4.08, residual support = 22.6: T HA VAL 62 - QD1 ILE 48 4.01 +/- 1.00 34.807% * 69.4929% (0.76 10.00 4.23 19.14) = 91.872% kept HA ILE 48 - QD1 ILE 48 3.38 +/- 0.64 61.623% * 2.2036% (0.15 1.00 3.28 97.30) = 5.158% kept T HD3 PRO 52 - QD1 ILE 48 7.27 +/- 1.93 2.785% * 28.0629% (0.73 10.00 0.84 1.15) = 2.969% kept HB2 SER 69 - QD1 ILE 48 9.02 +/- 1.75 0.619% * 0.0608% (0.67 1.00 0.02 0.02) = 0.001% HA VAL 80 - QD1 ILE 48 15.69 +/- 3.90 0.040% * 0.0425% (0.47 1.00 0.02 0.02) = 0.000% HA THR 39 - QD1 ILE 48 12.91 +/- 1.17 0.027% * 0.0482% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - QD1 ILE 48 12.53 +/- 2.14 0.061% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - QD1 ILE 48 14.78 +/- 2.92 0.032% * 0.0123% (0.14 1.00 0.02 0.02) = 0.000% HB THR 79 - QD1 ILE 48 18.15 +/- 3.13 0.005% * 0.0629% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1147 (2.45, 4.23, 55.31 ppm): 5 chemical-shift based assignments, quality = 0.207, support = 0.938, residual support = 2.79: HG3 GLU- 45 - HA ALA 42 4.61 +/- 0.83 52.380% * 37.1203% (0.27 1.00 0.75 2.85) = 60.065% kept HG2 GLU- 45 - HA ALA 42 4.79 +/- 1.16 44.902% * 27.4207% (0.12 1.00 1.23 2.85) = 38.035% kept HB VAL 40 - HA ALA 42 8.04 +/- 0.29 2.477% * 24.5684% (0.13 1.00 1.00 0.02) = 1.880% kept T HD3 PRO 52 - HA ALA 42 16.00 +/- 1.83 0.040% * 9.7204% (0.26 10.00 0.02 0.02) = 0.012% HA1 GLY 58 - HA ALA 42 14.59 +/- 3.12 0.200% * 1.1701% (0.31 1.00 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1148 (2.22, 4.23, 55.31 ppm): 15 chemical-shift based assignments, quality = 0.231, support = 0.0198, residual support = 0.0198: T HG2 GLU- 56 - HA ALA 42 17.02 +/- 3.96 11.338% * 11.1395% (0.19 10.00 0.02 0.02) = 30.901% kept T HD3 PRO 52 - HA ALA 42 16.00 +/- 1.83 7.677% * 10.7231% (0.18 10.00 0.02 0.02) = 20.140% kept HB2 GLU- 50 - HA ALA 42 13.05 +/- 2.75 35.876% * 1.9545% (0.33 1.00 0.02 0.02) = 17.156% kept T HG3 GLU- 75 - HA ALA 42 22.94 +/- 4.01 2.666% * 17.6850% (0.30 10.00 0.02 0.02) = 11.535% kept T HG3 GLU- 10 - HA ALA 42 24.85 +/- 5.69 1.806% * 11.9871% (0.20 10.00 0.02 0.02) = 5.295% kept HB3 PRO 52 - HA ALA 42 16.30 +/- 2.91 8.173% * 2.0754% (0.35 1.00 0.02 0.02) = 4.150% kept HA1 GLY 58 - HA ALA 42 14.59 +/- 3.12 15.496% * 0.7816% (0.13 1.00 0.02 0.02) = 2.963% kept T HG3 GLU- 109 - HA ALA 42 30.37 +/- 7.29 0.556% * 17.6850% (0.30 10.00 0.02 0.02) = 2.405% kept T HG3 GLU- 107 - HA ALA 42 27.81 +/- 5.26 0.476% * 20.0286% (0.34 10.00 0.02 0.02) = 2.335% kept HG3 GLU- 54 - HA ALA 42 16.38 +/- 3.22 10.561% * 0.8704% (0.15 1.00 0.02 0.02) = 2.249% kept HB2 LYS+ 113 - HA ALA 42 35.27 +/-10.45 3.721% * 0.5887% (0.10 1.00 0.02 0.02) = 0.536% HG3 MET 118 - HA ALA 42 44.62 +/-13.42 0.394% * 2.1173% (0.35 1.00 0.02 0.02) = 0.204% HB VAL 80 - HA ALA 42 27.14 +/- 4.53 1.250% * 0.4190% (0.07 1.00 0.02 0.02) = 0.128% HG3 MET 126 - HA ALA 42 64.01 +/-15.79 0.005% * 1.6181% (0.27 1.00 0.02 0.02) = 0.002% HG2 MET 126 - HA ALA 42 64.22 +/-15.66 0.005% * 0.3267% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 19 structures by 4.58 A, eliminated. Peak unassigned. Peak 1149 (2.05, 0.39, 14.06 ppm): 14 chemical-shift based assignments, quality = 0.696, support = 2.52, residual support = 16.3: HB VAL 62 - QD1 ILE 48 3.92 +/- 1.43 58.789% * 44.3693% (0.77 1.00 2.83 19.14) = 84.447% kept T HD3 PRO 52 - QD1 ILE 48 7.27 +/- 1.93 8.891% * 53.4050% (0.31 10.00 0.84 1.15) = 15.373% kept HB2 GLU- 45 - QD1 ILE 48 6.55 +/- 1.49 6.901% * 0.3280% (0.80 1.00 0.02 0.02) = 0.073% HB3 GLU- 45 - QD1 ILE 48 6.41 +/- 1.75 12.324% * 0.1611% (0.40 1.00 0.02 0.02) = 0.064% HB2 LYS+ 44 - QD1 ILE 48 7.06 +/- 1.65 10.933% * 0.0920% (0.23 1.00 0.02 0.02) = 0.033% HG3 ARG+ 53 - QD1 ILE 48 8.28 +/- 1.99 1.694% * 0.1242% (0.30 1.00 0.02 0.02) = 0.007% HB3 GLU- 75 - QD1 ILE 48 12.74 +/- 3.33 0.340% * 0.2302% (0.56 1.00 0.02 0.02) = 0.003% HB3 GLU- 10 - QD1 ILE 48 17.52 +/- 4.06 0.059% * 0.3302% (0.81 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - QD1 ILE 48 17.64 +/- 3.61 0.032% * 0.2141% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - QD1 ILE 48 22.18 +/- 4.85 0.014% * 0.2650% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - QD1 ILE 48 19.52 +/- 4.06 0.007% * 0.3194% (0.78 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - QD1 ILE 48 25.14 +/- 5.69 0.006% * 0.0655% (0.16 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - QD1 ILE 48 24.38 +/- 5.54 0.006% * 0.0511% (0.13 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - QD1 ILE 48 30.28 +/- 6.92 0.002% * 0.0448% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1150 (1.96, 4.28, 55.61 ppm): 12 chemical-shift based assignments, quality = 0.153, support = 0.0199, residual support = 0.0199: T HD3 PRO 52 - HA LEU 90 14.49 +/- 1.93 19.485% * 30.6169% (0.10 10.00 0.02 0.02) = 54.418% kept HB VAL 13 - HA LEU 90 18.19 +/- 5.19 16.747% * 9.3154% (0.29 1.00 0.02 0.02) = 14.230% kept HB2 GLU- 75 - HA LEU 90 14.86 +/- 3.75 26.496% * 4.9119% (0.16 1.00 0.02 0.02) = 11.872% kept HB3 LYS+ 55 - HA LEU 90 17.17 +/- 4.56 15.633% * 6.7794% (0.21 1.00 0.02 0.02) = 9.668% kept HG3 PRO 104 - HA LEU 90 16.10 +/- 3.26 9.084% * 5.6626% (0.18 1.00 0.02 0.02) = 4.692% kept HG3 PRO 31 - HA LEU 90 25.08 +/- 6.56 3.281% * 7.4758% (0.24 1.00 0.02 0.02) = 2.238% kept HB3 GLU- 109 - HA LEU 90 25.76 +/- 6.42 1.875% * 9.2535% (0.29 1.00 0.02 0.02) = 1.582% kept HB2 LYS+ 108 - HA LEU 90 23.70 +/- 6.48 6.757% * 1.6350% (0.05 1.00 0.02 0.02) = 1.008% kept HG3 PRO 116 - HA LEU 90 37.39 +/- 7.55 0.145% * 9.2535% (0.29 1.00 0.02 0.02) = 0.122% HG2 PRO 112 - HA LEU 90 31.39 +/- 5.87 0.306% * 3.1846% (0.10 1.00 0.02 0.02) = 0.089% HB VAL 122 - HA LEU 90 51.79 +/-12.22 0.058% * 9.3154% (0.29 1.00 0.02 0.02) = 0.049% HB2 PRO 116 - HA LEU 90 38.73 +/- 7.81 0.134% * 2.5958% (0.08 1.00 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 18 structures by 4.54 A, eliminated. Peak unassigned. Peak 1151 (1.74, 0.39, 14.04 ppm): 7 chemical-shift based assignments, quality = 0.408, support = 5.37, residual support = 97.2: O HB ILE 48 - QD1 ILE 48 2.56 +/- 0.32 96.650% * 92.4372% (0.41 5.37 97.30) = 99.917% kept HD3 PRO 52 - QD1 ILE 48 7.27 +/- 1.93 1.123% * 5.8410% (0.16 0.84 1.15) = 0.073% HB VAL 94 - QD1 ILE 48 8.68 +/- 2.91 1.591% * 0.3183% (0.38 0.02 0.02) = 0.006% HB3 GLU- 50 - QD1 ILE 48 7.19 +/- 1.23 0.470% * 0.6185% (0.73 0.02 0.35) = 0.003% HB2 GLN 16 - QD1 ILE 48 10.75 +/- 2.65 0.161% * 0.2230% (0.26 0.02 0.02) = 0.000% HB2 ARG+ 84 - QD1 ILE 48 18.17 +/- 3.41 0.003% * 0.2688% (0.32 0.02 0.02) = 0.000% HB2 HIS+ 7 - QD1 ILE 48 20.97 +/- 4.07 0.001% * 0.2931% (0.35 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1152 (1.59, 4.29, 55.42 ppm): 11 chemical-shift based assignments, quality = 0.358, support = 0.0196, residual support = 0.0196: T HG LEU 17 - HA LEU 90 15.12 +/- 2.25 22.422% * 42.1052% (0.42 10.00 0.02 0.02) = 61.894% kept T HD3 PRO 52 - HA LEU 90 14.49 +/- 1.93 26.758% * 12.9883% (0.13 10.00 0.02 0.02) = 22.785% kept HB3 LEU 17 - HA LEU 90 15.73 +/- 2.61 16.589% * 4.5511% (0.46 1.00 0.02 0.02) = 4.950% kept HD3 LYS+ 60 - HA LEU 90 21.96 +/- 6.62 9.678% * 3.5562% (0.36 1.00 0.02 0.02) = 2.256% kept HG3 LYS+ 60 - HA LEU 90 22.52 +/- 6.40 5.996% * 4.8974% (0.49 1.00 0.02 0.02) = 1.925% kept HB2 PRO 31 - HA LEU 90 24.42 +/- 6.37 3.470% * 6.9266% (0.69 1.00 0.02 0.02) = 1.576% kept HB ILE 19 - HA LEU 90 19.53 +/- 3.48 4.711% * 4.5511% (0.46 1.00 0.02 0.02) = 1.406% kept HB3 LYS+ 32 - HA LEU 90 23.72 +/- 5.03 2.129% * 8.6310% (0.86 1.00 0.02 0.02) = 1.205% kept HG3 LYS+ 110 - HA LEU 90 27.81 +/- 6.29 3.706% * 3.2465% (0.32 1.00 0.02 0.02) = 0.789% HD3 LYS+ 32 - HA LEU 90 23.37 +/- 4.97 1.939% * 5.5959% (0.56 1.00 0.02 0.02) = 0.711% HG2 LYS+ 110 - HA LEU 90 28.19 +/- 5.91 2.601% * 2.9507% (0.30 1.00 0.02 0.02) = 0.503% Distance limit 4.36 A violated in 20 structures by 6.82 A, eliminated. Peak unassigned. Peak 1153 (1.47, 0.39, 14.05 ppm): 4 chemical-shift based assignments, quality = 0.804, support = 2.77, residual support = 12.0: HB3 LEU 67 - QD1 ILE 48 4.50 +/- 1.75 82.733% * 99.2740% (0.80 2.77 11.97) = 99.957% kept HG LEU 74 - QD1 ILE 48 8.47 +/- 2.62 16.051% * 0.1936% (0.22 0.02 0.02) = 0.038% QB ALA 70 - QD1 ILE 48 9.65 +/- 1.45 1.007% * 0.4066% (0.46 0.02 0.02) = 0.005% HG LEU 90 - QD1 ILE 48 14.34 +/- 3.37 0.209% * 0.1258% (0.14 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 4 structures by 0.66 A, kept. Peak 1154 (1.14, 0.40, 14.02 ppm): 7 chemical-shift based assignments, quality = 0.51, support = 0.0199, residual support = 0.0199: HG LEU 74 - QD1 ILE 48 8.47 +/- 2.62 24.232% * 22.0133% (0.70 0.02 0.02) = 39.375% kept HG3 PRO 59 - QD1 ILE 48 7.32 +/- 2.77 47.716% * 9.0731% (0.29 0.02 0.02) = 31.957% kept QB ALA 33 - QD1 ILE 48 11.34 +/- 3.11 14.203% * 17.6719% (0.56 0.02 0.02) = 18.527% kept QG2 THR 96 - QD1 ILE 48 9.28 +/- 2.34 9.130% * 7.5281% (0.24 0.02 0.02) = 5.073% kept HG3 LYS+ 32 - QD1 ILE 48 12.65 +/- 2.89 3.486% * 18.4341% (0.58 0.02 0.02) = 4.743% kept QG2 THR 106 - QD1 ILE 48 14.04 +/- 3.12 1.224% * 3.4052% (0.11 0.02 0.02) = 0.308% HD3 LYS+ 111 - QD1 ILE 48 25.26 +/- 4.11 0.010% * 21.8743% (0.69 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.11 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1155 (0.95, 0.40, 14.04 ppm): 8 chemical-shift based assignments, quality = 0.698, support = 4.27, residual support = 18.3: QG2 VAL 62 - QD1 ILE 48 3.73 +/- 1.12 72.081% * 78.1265% (0.69 4.42 19.14) = 95.742% kept HG3 LYS+ 63 - QD1 ILE 48 7.16 +/- 2.00 12.269% * 20.0768% (0.78 1.00 0.02) = 4.188% kept HG LEU 74 - QD1 ILE 48 8.47 +/- 2.62 6.652% * 0.2895% (0.57 0.02 0.02) = 0.033% QD1 LEU 17 - QD1 ILE 48 8.07 +/- 2.39 6.572% * 0.1986% (0.39 0.02 0.02) = 0.022% HG12 ILE 68 - QD1 ILE 48 8.14 +/- 1.43 1.941% * 0.3766% (0.74 0.02 0.02) = 0.012% QG2 ILE 29 - QD1 ILE 48 13.25 +/- 2.36 0.243% * 0.3766% (0.74 0.02 0.02) = 0.002% QG1 VAL 105 - QD1 ILE 48 12.17 +/- 2.27 0.148% * 0.2147% (0.42 0.02 0.02) = 0.001% HG12 ILE 29 - QD1 ILE 48 15.87 +/- 2.86 0.094% * 0.3408% (0.67 0.02 0.02) = 0.001% Distance limit 4.79 A violated in 0 structures by 0.02 A, kept. Peak 1157 (0.84, 4.28, 55.45 ppm): 17 chemical-shift based assignments, quality = 0.263, support = 1.48, residual support = 9.38: T QD2 LEU 90 - HA LEU 90 3.18 +/- 0.68 48.296% * 85.0584% (0.28 10.00 1.34 9.38) = 91.084% kept QD1 LEU 90 - HA LEU 90 3.21 +/- 0.70 47.548% * 8.4275% (0.13 1.00 2.85 9.38) = 8.885% kept QG1 VAL 13 - HA LEU 90 14.81 +/- 4.38 2.279% * 0.3192% (0.70 1.00 0.02 0.02) = 0.016% QD1 ILE 29 - HA LEU 90 21.57 +/- 5.99 1.098% * 0.3344% (0.73 1.00 0.02 0.02) = 0.008% T QG1 VAL 94 - HA LEU 90 10.25 +/- 1.21 0.061% * 2.4499% (0.53 10.00 0.02 0.02) = 0.003% QG2 VAL 13 - HA LEU 90 15.88 +/- 4.51 0.465% * 0.2927% (0.64 1.00 0.02 0.02) = 0.003% T HG LEU 74 - HA LEU 90 13.49 +/- 1.55 0.017% * 1.3002% (0.28 10.00 0.02 0.02) = 0.000% QD2 LEU 67 - HA LEU 90 12.60 +/- 3.22 0.187% * 0.0591% (0.13 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HA LEU 90 13.03 +/- 2.59 0.042% * 0.1642% (0.36 1.00 0.02 0.02) = 0.000% HB ILE 101 - HA LEU 90 18.77 +/- 2.23 0.002% * 0.1642% (0.36 1.00 0.02 0.02) = 0.000% QD1 ILE 100 - HA LEU 90 20.36 +/- 2.50 0.001% * 0.3211% (0.70 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HA LEU 90 19.93 +/- 2.32 0.002% * 0.0521% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LEU 90 29.60 +/- 5.72 0.000% * 0.0938% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HA LEU 90 33.85 +/- 6.72 0.000% * 0.2702% (0.59 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HA LEU 90 33.44 +/- 6.60 0.000% * 0.2046% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HA LEU 90 42.19 +/- 7.62 0.000% * 0.2702% (0.59 1.00 0.02 0.02) = 0.000% HG3 LYS+ 117 - HA LEU 90 41.89 +/- 7.82 0.000% * 0.2183% (0.48 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1158 (0.71, 0.39, 14.05 ppm): 15 chemical-shift based assignments, quality = 0.783, support = 5.57, residual support = 97.3: QG2 ILE 48 - QD1 ILE 48 2.03 +/- 0.39 94.370% * 97.5152% (0.78 5.57 97.30) = 99.990% kept HG LEU 67 - QD1 ILE 48 5.30 +/- 1.82 1.677% * 0.2165% (0.48 0.02 11.97) = 0.004% HG3 LYS+ 66 - QD1 ILE 48 5.00 +/- 1.68 2.277% * 0.0993% (0.22 0.02 0.20) = 0.002% HG2 PRO 59 - QD1 ILE 48 7.85 +/- 3.07 0.881% * 0.2310% (0.52 0.02 0.02) = 0.002% QG2 ILE 101 - QD1 ILE 48 9.33 +/- 2.16 0.104% * 0.3296% (0.74 0.02 0.02) = 0.000% QD1 ILE 68 - QD1 ILE 48 6.86 +/- 1.27 0.137% * 0.2165% (0.48 0.02 0.02) = 0.000% HG LEU 74 - QD1 ILE 48 8.47 +/- 2.62 0.311% * 0.0526% (0.12 0.02 0.02) = 0.000% QG2 VAL 94 - QD1 ILE 48 7.61 +/- 2.41 0.184% * 0.0551% (0.12 0.02 0.02) = 0.000% QG2 VAL 40 - QD1 ILE 48 10.68 +/- 1.60 0.010% * 0.2982% (0.67 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 ILE 48 9.49 +/- 1.99 0.026% * 0.0707% (0.16 0.02 0.02) = 0.000% QD1 LEU 9 - QD1 ILE 48 16.67 +/- 4.34 0.005% * 0.1468% (0.33 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 48 10.92 +/- 2.22 0.012% * 0.0483% (0.11 0.02 0.02) = 0.000% QD2 LEU 9 - QD1 ILE 48 16.68 +/- 3.80 0.003% * 0.2165% (0.48 0.02 0.02) = 0.000% HB2 LEU 9 - QD1 ILE 48 19.19 +/- 4.43 0.002% * 0.2310% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 120 - QD1 ILE 48 38.51 +/-10.22 0.000% * 0.2728% (0.61 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1160 (0.39, 0.39, 14.04 ppm): 1 diagonal assignment: QD1 ILE 48 - QD1 ILE 48 (0.76) kept Peak 1163 (7.74, 4.23, 55.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1164 (6.79, 4.29, 55.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1174 (6.12, 4.39, 54.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1180 (4.47, 0.80, 12.73 ppm): 24 chemical-shift based assignments, quality = 0.3, support = 1.47, residual support = 14.1: HA ILE 100 - QD1 ILE 100 3.17 +/- 0.58 83.165% * 38.4714% (0.31 1.00 1.50 14.47) = 93.274% kept HA ILE 101 - QD1 ILE 100 5.41 +/- 0.61 5.846% * 22.2231% (0.29 1.00 0.90 7.70) = 3.787% kept HA VAL 99 - QD1 ILE 100 5.62 +/- 0.67 5.323% * 18.6609% (0.16 1.00 1.41 10.55) = 2.896% kept HA SER 77 - QD1 ILE 100 11.11 +/- 4.29 4.965% * 0.1787% (0.11 1.00 0.02 0.02) = 0.026% T HA VAL 73 - QD1 ILE 100 12.07 +/- 1.70 0.040% * 3.7238% (0.22 10.00 0.02 0.02) = 0.004% T HD3 PRO 52 - QD1 ILE 100 11.22 +/- 1.22 0.067% * 1.8300% (0.11 10.00 0.02 0.02) = 0.004% HA ALA 103 - QD1 ILE 100 9.34 +/- 0.84 0.173% * 0.6080% (0.36 1.00 0.02 0.02) = 0.003% HA ASN 76 - QD1 ILE 100 11.21 +/- 3.51 0.149% * 0.3639% (0.22 1.00 0.02 0.02) = 0.002% HA ILE 100 - HG3 LYS+ 111 18.80 +/- 5.74 0.054% * 0.9830% (0.58 1.00 0.02 0.02) = 0.002% HA GLU- 50 - QD1 ILE 100 13.43 +/- 2.73 0.090% * 0.3639% (0.22 1.00 0.02 0.02) = 0.001% HA ASN 76 - HG3 LYS+ 111 20.80 +/- 6.33 0.038% * 0.6950% (0.41 1.00 0.02 0.02) = 0.001% HA ILE 101 - HG3 LYS+ 111 19.89 +/- 5.09 0.012% * 0.9382% (0.56 1.00 0.02 0.02) = 0.000% HA SER 77 - HG3 LYS+ 111 19.88 +/- 6.85 0.031% * 0.3413% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 99 - HG3 LYS+ 111 21.47 +/- 6.29 0.019% * 0.5047% (0.30 1.00 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 LYS+ 111 29.49 +/- 9.92 0.006% * 1.1333% (0.67 1.00 0.02 0.02) = 0.000% HA ALA 103 - HG3 LYS+ 111 19.50 +/- 3.89 0.005% * 1.1613% (0.69 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG3 LYS+ 111 23.57 +/- 3.94 0.002% * 3.4955% (0.21 10.00 0.02 0.02) = 0.000% HA LYS+ 32 - QD1 ILE 100 18.08 +/- 3.81 0.008% * 0.5933% (0.35 1.00 0.02 0.02) = 0.000% HA VAL 73 - HG3 LYS+ 111 22.57 +/- 4.38 0.005% * 0.7113% (0.42 1.00 0.02 0.02) = 0.000% HA PRO 86 - QD1 ILE 100 21.26 +/- 3.02 0.002% * 0.5575% (0.33 1.00 0.02 0.02) = 0.000% HA GLU- 50 - HG3 LYS+ 111 26.26 +/- 5.43 0.001% * 0.6950% (0.41 1.00 0.02 0.02) = 0.000% HA PRO 86 - HG3 LYS+ 111 29.53 +/- 7.04 0.000% * 1.0649% (0.63 1.00 0.02 0.02) = 0.000% HA CYS 123 - QD1 ILE 100 35.74 +/- 7.03 0.000% * 0.2412% (0.14 1.00 0.02 0.02) = 0.000% HA CYS 123 - HG3 LYS+ 111 34.40 +/- 4.00 0.000% * 0.4608% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 1196 (0.81, 0.80, 12.76 ppm): 2 diagonal assignments: HG3 LYS+ 111 - HG3 LYS+ 111 (0.78) kept QD1 ILE 100 - QD1 ILE 100 (0.28) kept Peak 1199 (0.65, 0.81, 12.77 ppm): 2 chemical-shift based assignments, quality = 0.255, support = 0.02, residual support = 0.02: QG1 VAL 62 - QD1 ILE 100 15.45 +/- 3.30 92.518% * 35.4799% (0.23 0.02 0.02) = 87.179% kept QG1 VAL 62 - HG3 LYS+ 111 25.63 +/- 4.88 7.482% * 64.5201% (0.42 0.02 0.02) = 12.821% kept Distance limit 3.69 A violated in 20 structures by 11.53 A, eliminated. Peak unassigned. Peak 1229 (2.60, 4.29, 12.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1230 (9.51, 4.09, 53.22 ppm): 2 chemical-shift based assignments, quality = 0.256, support = 2.31, residual support = 11.6: O HN ALA 70 - HA ALA 70 2.57 +/- 0.21 99.811% * 98.6084% (0.26 2.31 11.57) = 99.997% kept HE1 TRP 51 - HA ALA 70 12.61 +/- 2.98 0.189% * 1.3916% (0.42 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1231 (8.49, 4.22, 53.32 ppm): 6 chemical-shift based assignments, quality = 0.197, support = 1.84, residual support = 4.52: HN GLU- 10 - HA ALA 11 4.92 +/- 0.02 94.935% * 97.4617% (0.20 1.84 4.52) = 99.970% kept HN GLY 92 - HA ALA 11 18.69 +/- 5.56 2.578% * 0.5171% (0.10 0.02 0.02) = 0.014% HN HIS+ 4 - HA ALA 11 13.75 +/- 2.95 1.844% * 0.5590% (0.10 0.02 0.02) = 0.011% HN GLU- 18 - HA ALA 11 13.82 +/- 2.27 0.328% * 0.9807% (0.18 0.02 0.02) = 0.003% HN GLU- 107 - HA ALA 11 18.75 +/- 5.54 0.207% * 0.2954% (0.05 0.02 0.02) = 0.001% HN LYS+ 113 - HA ALA 11 25.75 +/- 8.79 0.108% * 0.1861% (0.03 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1232 (8.38, 4.09, 53.26 ppm): 3 chemical-shift based assignments, quality = 0.37, support = 3.03, residual support = 13.2: O HN GLY 71 - HA ALA 70 2.96 +/- 0.58 99.679% * 99.0420% (0.37 3.03 13.17) = 99.999% kept HN ALA 103 - HA ALA 70 13.61 +/- 3.21 0.130% * 0.6132% (0.35 0.02 0.02) = 0.001% HN LYS+ 108 - HA ALA 70 19.73 +/- 4.79 0.190% * 0.3448% (0.20 0.02 0.02) = 0.001% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 1233 (6.07, 4.37, 53.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1235 (4.10, 4.09, 53.29 ppm): 1 diagonal assignment: HA ALA 70 - HA ALA 70 (0.62) kept Peak 1236 (2.81, 4.31, 53.29 ppm): 9 chemical-shift based assignments, quality = 0.065, support = 0.609, residual support = 14.6: HB2 LEU 90 - HA ALA 91 5.29 +/- 0.49 69.742% * 62.9715% (0.07 0.63 16.25) = 89.980% kept HB3 ASN 89 - HA ALA 91 6.63 +/- 1.07 28.450% * 16.9856% (0.03 0.40 0.02) = 9.901% kept HD3 PRO 52 - HA ALA 91 12.00 +/- 1.64 0.995% * 3.4273% (0.12 0.02 0.02) = 0.070% HA1 GLY 58 - HA ALA 91 16.92 +/- 4.26 0.458% * 3.2210% (0.11 0.02 0.02) = 0.030% HA2 GLY 58 - HA ALA 91 17.45 +/- 4.14 0.229% * 2.5999% (0.09 0.02 0.02) = 0.012% HE3 LYS+ 32 - HA ALA 91 20.47 +/- 4.78 0.090% * 3.0307% (0.11 0.02 0.02) = 0.006% HB3 HIS+ 3 - HA ALA 91 27.61 +/- 6.66 0.032% * 1.2911% (0.04 0.02 0.02) = 0.001% HE3 LYS+ 111 - HA ALA 91 30.69 +/- 5.14 0.004% * 3.5804% (0.12 0.02 0.02) = 0.000% HB3 ASN 119 - HA ALA 91 44.37 +/- 8.91 0.001% * 2.8925% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1237 (1.49, 4.09, 53.26 ppm): 7 chemical-shift based assignments, quality = 0.565, support = 2.21, residual support = 11.6: O T QB ALA 70 - HA ALA 70 2.13 +/- 0.02 99.647% * 99.7306% (0.56 10.00 2.21 11.57) = 100.000% kept HB2 LYS+ 72 - HA ALA 70 7.05 +/- 1.18 0.145% * 0.0463% (0.26 1.00 0.02 0.31) = 0.000% HG3 LYS+ 72 - HA ALA 70 7.47 +/- 1.48 0.144% * 0.0353% (0.20 1.00 0.02 0.31) = 0.000% HG3 PRO 52 - HA ALA 70 9.16 +/- 1.09 0.021% * 0.0790% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 70 9.88 +/- 1.35 0.019% * 0.0463% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA ALA 70 9.54 +/- 1.30 0.019% * 0.0238% (0.13 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA ALA 70 22.25 +/- 5.94 0.005% * 0.0388% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1238 (1.37, 4.23, 53.10 ppm): 12 chemical-shift based assignments, quality = 0.083, support = 2.34, residual support = 10.9: O QB ALA 11 - HA ALA 11 2.14 +/- 0.01 99.550% * 72.3107% (0.08 2.34 10.92) = 99.986% kept HG3 LYS+ 20 - HA ALA 11 15.63 +/- 4.46 0.325% * 2.1061% (0.28 0.02 0.02) = 0.010% HB2 LYS+ 20 - HA ALA 11 15.48 +/- 4.01 0.058% * 2.4279% (0.33 0.02 0.02) = 0.002% QB ALA 91 - HA ALA 11 16.67 +/- 4.66 0.023% * 3.8632% (0.52 0.02 0.02) = 0.001% HB3 LYS+ 20 - HA ALA 11 15.23 +/- 4.08 0.012% * 3.5900% (0.48 0.02 0.02) = 0.001% HG13 ILE 19 - HA ALA 11 15.52 +/- 4.46 0.010% * 3.2053% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA ALA 11 15.56 +/- 4.41 0.014% * 0.6176% (0.08 0.02 0.02) = 0.000% HG3 ARG+ 22 - HA ALA 11 20.03 +/- 5.32 0.002% * 3.3436% (0.45 0.02 0.02) = 0.000% HB2 LEU 17 - HA ALA 11 13.48 +/- 2.35 0.005% * 1.1130% (0.15 0.02 0.02) = 0.000% HG LEU 74 - HA ALA 11 14.64 +/- 1.83 0.002% * 2.0834% (0.28 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 11 22.92 +/- 5.05 0.000% * 2.7497% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 120 - HA ALA 11 41.85 +/-12.61 0.000% * 2.5896% (0.35 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1239 (8.25, 4.24, 52.81 ppm): 11 chemical-shift based assignments, quality = 0.169, support = 1.76, residual support = 5.66: O HN GLU- 12 - HA ALA 11 2.96 +/- 0.51 99.631% * 90.8880% (0.17 1.76 5.66) = 99.996% kept HN GLN 16 - HA ALA 11 9.61 +/- 1.70 0.213% * 1.1410% (0.19 0.02 0.02) = 0.003% HN HIS+ 7 - HA ALA 11 11.08 +/- 1.66 0.129% * 0.9788% (0.16 0.02 0.02) = 0.001% HN THR 106 - HA ALA 11 18.63 +/- 4.35 0.004% * 1.4250% (0.23 0.02 0.02) = 0.000% HN LEU 67 - HA ALA 11 19.77 +/- 2.82 0.004% * 0.8643% (0.14 0.02 0.02) = 0.000% HN SER 49 - HA ALA 11 18.94 +/- 3.44 0.006% * 0.4861% (0.08 0.02 0.02) = 0.000% HN LYS+ 81 - HA ALA 11 19.77 +/- 5.35 0.003% * 0.8643% (0.14 0.02 0.02) = 0.000% HN ASN 89 - HA ALA 11 24.22 +/- 6.38 0.005% * 0.4398% (0.07 0.02 0.02) = 0.000% HN ASP- 115 - HA ALA 11 30.26 +/- 9.48 0.001% * 1.4124% (0.23 0.02 0.02) = 0.000% HN GLY 58 - HA ALA 11 22.01 +/- 2.88 0.001% * 0.6936% (0.11 0.02 0.02) = 0.000% HN MET 118 - HA ALA 11 36.25 +/-11.24 0.001% * 0.8068% (0.13 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1240 (4.32, 4.31, 52.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1241 (4.25, 4.24, 52.85 ppm): 19 chemical-shift based assignments, quality = 0.209, support = 0.0195, residual support = 0.0195: HA HIS+ 8 - HA ALA 11 8.53 +/- 1.46 47.785% * 5.5018% (0.18 0.02 0.02) = 43.576% kept HA HIS+ 4 - HA ALA 11 11.54 +/- 2.79 16.883% * 9.0710% (0.29 0.02 0.02) = 25.383% kept HA GLU- 18 - HA ALA 11 14.34 +/- 2.98 4.499% * 7.8684% (0.25 0.02 0.02) = 5.867% kept HA LYS+ 108 - HA ALA 11 20.24 +/- 7.52 4.029% * 8.7541% (0.28 0.02 0.02) = 5.846% kept HA GLU- 75 - HA ALA 11 15.30 +/- 4.16 5.341% * 6.5869% (0.21 0.02 0.02) = 5.831% kept HA VAL 73 - HA ALA 11 15.37 +/- 2.98 2.133% * 4.6063% (0.15 0.02 0.02) = 1.628% kept HA SER 85 - HA ALA 11 22.44 +/- 6.02 3.343% * 2.7997% (0.09 0.02 0.02) = 1.551% kept HA SER 49 - HA ALA 11 18.85 +/- 3.61 2.272% * 4.0668% (0.13 0.02 0.02) = 1.531% kept HD3 PRO 52 - HA ALA 11 14.65 +/- 1.19 2.367% * 3.8292% (0.12 0.02 0.02) = 1.502% kept HA ARG+ 84 - HA ALA 11 20.18 +/- 5.64 2.339% * 3.7292% (0.12 0.02 0.02) = 1.445% kept HA GLU- 54 - HA ALA 11 18.80 +/- 3.55 1.703% * 4.4153% (0.14 0.02 0.02) = 1.246% kept HA GLU- 56 - HA ALA 11 20.97 +/- 3.62 0.779% * 8.3736% (0.27 0.02 0.02) = 1.081% kept HA ALA 91 - HA ALA 11 20.04 +/- 5.05 2.469% * 2.5221% (0.08 0.02 0.02) = 1.032% kept HA PRO 52 - HA ALA 11 16.58 +/- 2.30 2.047% * 2.7997% (0.09 0.02 0.02) = 0.950% HA2 GLY 114 - HA ALA 11 29.00 +/- 9.28 0.496% * 8.8914% (0.28 0.02 0.02) = 0.731% HA PRO 59 - HA ALA 11 24.40 +/- 3.91 0.230% * 8.5808% (0.27 0.02 0.02) = 0.327% HA VAL 65 - HA ALA 11 23.57 +/- 3.38 0.341% * 3.4044% (0.11 0.02 0.02) = 0.192% HA ALA 42 - HA ALA 11 23.98 +/- 5.03 0.694% * 1.3996% (0.04 0.02 0.02) = 0.161% HD3 PRO 59 - HA ALA 11 22.49 +/- 3.09 0.251% * 2.7997% (0.09 0.02 0.02) = 0.117% Distance limit 2.74 A violated in 20 structures by 4.58 A, eliminated. Peak unassigned. Peak 1245 (4.08, 4.25, 53.15 ppm): 7 chemical-shift based assignments, quality = 0.113, support = 0.0198, residual support = 0.0198: T HD3 PRO 52 - HA ALA 91 12.00 +/- 1.64 18.377% * 61.8424% (0.11 10.00 0.02 0.02) = 69.662% kept HA ALA 70 - HA ALA 91 11.71 +/- 4.52 36.369% * 6.4316% (0.11 1.00 0.02 0.02) = 14.338% kept HA LYS+ 63 - HA ALA 91 18.17 +/- 6.20 8.139% * 11.1351% (0.19 1.00 0.02 0.02) = 5.555% kept HA LYS+ 44 - HA ALA 91 18.32 +/- 5.40 7.324% * 8.7426% (0.15 1.00 0.02 0.02) = 3.925% kept HB2 SER 49 - HA ALA 91 15.37 +/- 3.93 7.517% * 6.8902% (0.12 1.00 0.02 0.02) = 3.175% kept HB3 SER 77 - HA ALA 91 14.12 +/- 3.20 17.381% * 2.4289% (0.04 1.00 0.02 0.02) = 2.588% kept HA VAL 105 - HA ALA 91 17.86 +/- 4.17 4.893% * 2.5292% (0.04 1.00 0.02 0.02) = 0.759% Distance limit 5.45 A violated in 17 structures by 2.86 A, eliminated. Peak unassigned. Peak 1246 (3.95, 4.26, 53.19 ppm): 10 chemical-shift based assignments, quality = 0.261, support = 0.0198, residual support = 1.5: HA ALA 93 - HA ALA 91 6.08 +/- 0.36 84.651% * 6.5592% (0.27 1.00 0.02 1.99) = 75.132% kept T HD3 PRO 52 - HA ALA 91 12.00 +/- 1.64 2.365% * 54.9213% (0.23 10.00 0.02 0.02) = 17.578% kept HB3 SER 77 - HA ALA 91 14.12 +/- 3.20 3.175% * 7.6231% (0.31 1.00 0.02 0.02) = 3.275% kept HA LYS+ 44 - HA ALA 91 18.32 +/- 5.40 1.478% * 8.2524% (0.34 1.00 0.02 0.02) = 1.650% kept HA LEU 74 - HA ALA 91 11.41 +/- 2.17 4.179% * 2.6490% (0.11 1.00 0.02 0.02) = 1.498% kept HA ILE 48 - HA ALA 91 15.03 +/- 4.76 3.388% * 1.3980% (0.06 1.00 0.02 0.02) = 0.641% HB THR 96 - HA ALA 91 13.79 +/- 1.20 0.757% * 2.1401% (0.09 1.00 0.02 0.02) = 0.219% HA1 GLY 114 - HA ALA 91 34.63 +/- 5.27 0.005% * 8.4128% (0.35 1.00 0.02 0.02) = 0.005% HA VAL 122 - HA ALA 91 50.78 +/-11.12 0.001% * 4.5156% (0.19 1.00 0.02 0.02) = 0.001% HB3 CYS 121 - HA ALA 91 49.11 +/- 9.93 0.001% * 3.5285% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.45 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1247 (1.39, 4.32, 52.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1251 (9.57, 4.37, 52.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1252 (8.91, 0.55, 11.01 ppm): 3 chemical-shift based assignments, quality = 0.484, support = 4.51, residual support = 22.3: HN GLN 102 - QD1 ILE 101 4.61 +/- 0.50 99.414% * 99.8585% (0.48 4.51 22.34) = 100.000% kept HN PHE 21 - QD1 ILE 101 13.12 +/- 2.35 0.544% * 0.0707% (0.08 0.02 0.02) = 0.000% HN ASP- 36 - QD1 ILE 101 19.14 +/- 2.57 0.042% * 0.0707% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1253 (8.22, 4.31, 52.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1258 (1.43, 4.38, 52.52 ppm): 10 chemical-shift based assignments, quality = 0.16, support = 1.57, residual support = 8.52: O T QB ALA 37 - HA ALA 37 2.13 +/- 0.02 98.599% * 86.2371% (0.16 10.00 1.57 8.53) = 99.857% kept QG2 THR 38 - HA ALA 37 4.80 +/- 0.69 1.109% * 10.9140% (0.16 1.00 1.99 1.71) = 0.142% QB ALA 42 - HA ALA 37 6.88 +/- 1.69 0.280% * 0.0942% (0.14 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA ALA 37 38.72 +/-13.87 0.006% * 0.1896% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA ALA 37 13.62 +/- 2.27 0.005% * 0.1830% (0.27 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HA ALA 37 33.17 +/- 8.36 0.000% * 1.8302% (0.27 10.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HA ALA 37 24.18 +/- 4.28 0.000% * 0.1867% (0.27 1.00 0.02 0.02) = 0.000% HG LEU 90 - HA ALA 37 29.14 +/- 5.81 0.000% * 0.1405% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA ALA 37 22.84 +/- 3.17 0.000% * 0.1549% (0.23 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA ALA 37 23.33 +/- 2.84 0.000% * 0.0697% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.11, 4.38, 52.53 ppm): 7 chemical-shift based assignments, quality = 0.201, support = 0.0199, residual support = 0.0199: T QG2 THR 61 - HA ALA 37 17.06 +/- 2.74 3.587% * 35.7282% (0.30 10.00 0.02 0.02) = 42.411% kept QB ALA 33 - HA ALA 37 9.29 +/- 1.55 78.982% * 1.0134% (0.09 1.00 0.02 0.02) = 26.488% kept T QG2 THR 96 - HA ALA 37 19.38 +/- 4.77 2.144% * 26.4681% (0.22 10.00 0.02 0.02) = 18.781% kept T QG2 THR 95 - HA ALA 37 19.00 +/- 4.82 2.848% * 7.2134% (0.06 10.00 0.02 0.02) = 6.799% kept HG3 LYS+ 32 - HA ALA 37 13.74 +/- 1.93 11.803% * 0.9089% (0.08 1.00 0.02 0.02) = 3.550% kept T QG2 THR 79 - HA ALA 37 28.54 +/- 3.95 0.170% * 25.0378% (0.21 10.00 0.02 0.02) = 1.412% kept HG LEU 74 - HA ALA 37 23.33 +/- 2.84 0.466% * 3.6301% (0.30 1.00 0.02 0.02) = 0.559% Distance limit 5.50 A violated in 20 structures by 3.40 A, eliminated. Peak unassigned. Peak 1261 (6.74, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.158, support = 1.71, residual support = 7.15: HZ3 TRP 51 - QD1 ILE 101 4.69 +/- 0.89 91.698% * 98.6815% (0.16 1.71 7.16) = 99.879% kept QE TYR 83 - QD1 ILE 101 8.26 +/- 1.58 8.302% * 1.3185% (0.18 0.02 0.02) = 0.121% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 1262 (4.94, 0.55, 10.95 ppm): 3 chemical-shift based assignments, quality = 0.134, support = 1.64, residual support = 13.7: HA GLN 102 - QD1 ILE 101 5.23 +/- 0.86 54.087% * 56.2443% (0.11 2.00 22.34) = 60.597% kept HA HIS+ 98 - QD1 ILE 101 5.59 +/- 0.81 45.793% * 43.1941% (0.16 1.08 0.53) = 39.401% kept HA ALA 33 - QD1 ILE 101 15.62 +/- 2.06 0.120% * 0.5615% (0.11 0.02 0.02) = 0.001% Distance limit 5.06 A violated in 0 structures by 0.01 A, kept. Peak 1268 (4.21, 0.55, 10.94 ppm): 16 chemical-shift based assignments, quality = 0.135, support = 3.43, residual support = 20.4: HD3 PRO 52 - QD1 ILE 101 4.49 +/- 0.84 60.883% * 69.7571% (0.14 3.62 22.38) = 91.239% kept HA VAL 73 - QD1 ILE 101 6.31 +/- 1.47 18.658% * 20.6120% (0.09 1.60 0.11) = 8.262% kept HA GLU- 54 - QD1 ILE 101 7.89 +/- 1.56 6.387% * 2.0031% (0.12 0.12 0.02) = 0.275% HA ASP- 82 - QD1 ILE 101 12.03 +/- 3.00 4.468% * 0.6881% (0.25 0.02 0.02) = 0.066% HB3 HIS+ 14 - QD1 ILE 101 9.22 +/- 2.34 3.447% * 0.8574% (0.31 0.02 0.02) = 0.064% HA GLU- 12 - QD1 ILE 101 9.53 +/- 2.63 2.933% * 0.7707% (0.28 0.02 0.02) = 0.049% HA ALA 11 - QD1 ILE 101 10.82 +/- 2.82 1.329% * 0.8517% (0.31 0.02 0.02) = 0.024% HB3 SER 49 - QD1 ILE 101 9.93 +/- 1.56 0.625% * 0.7454% (0.27 0.02 0.02) = 0.010% HA SER 49 - QD1 ILE 101 10.14 +/- 1.36 0.530% * 0.3533% (0.13 0.02 0.02) = 0.004% HA GLU- 109 - QD1 ILE 101 14.48 +/- 2.87 0.141% * 0.8423% (0.30 0.02 0.02) = 0.003% HA LYS+ 110 - QD1 ILE 101 16.01 +/- 3.26 0.129% * 0.7178% (0.26 0.02 0.02) = 0.002% HA HIS+ 8 - QD1 ILE 101 15.11 +/- 4.05 0.214% * 0.2389% (0.09 0.02 0.02) = 0.001% HA LYS+ 44 - QD1 ILE 101 13.57 +/- 2.47 0.173% * 0.1830% (0.07 0.02 0.02) = 0.001% HA ALA 42 - QD1 ILE 101 15.93 +/- 2.05 0.040% * 0.6881% (0.25 0.02 0.02) = 0.001% HA GLU- 64 - QD1 ILE 101 16.09 +/- 1.66 0.043% * 0.4521% (0.16 0.02 0.02) = 0.000% HA MET 126 - QD1 ILE 101 45.35 +/- 8.77 0.000% * 0.2389% (0.09 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1271 (2.07, 0.55, 10.97 ppm): 14 chemical-shift based assignments, quality = 0.246, support = 2.95, residual support = 13.0: T HD3 PRO 52 - QD1 ILE 101 4.49 +/- 0.84 23.093% * 65.7945% (0.15 10.00 3.62 22.38) = 54.018% kept HG3 ARG+ 53 - QD1 ILE 101 4.26 +/- 1.50 41.207% * 19.2519% (0.38 1.00 2.33 2.25) = 28.204% kept HB3 GLU- 75 - QD1 ILE 101 5.63 +/- 2.76 34.976% * 14.2952% (0.34 1.00 1.93 1.50) = 17.776% kept HB3 GLU- 10 - QD1 ILE 101 12.08 +/- 3.21 0.555% * 0.0621% (0.14 1.00 0.02 0.02) = 0.001% HB2 GLU- 45 - QD1 ILE 101 13.75 +/- 2.06 0.029% * 0.0681% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD1 ILE 101 15.49 +/- 3.19 0.023% * 0.0681% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 ILE 101 11.77 +/- 1.76 0.048% * 0.0252% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 62 - QD1 ILE 101 12.39 +/- 2.00 0.034% * 0.0328% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 43 - QD1 ILE 101 15.87 +/- 2.55 0.016% * 0.0621% (0.14 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD1 ILE 101 16.61 +/- 3.73 0.012% * 0.0806% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - QD1 ILE 101 18.03 +/- 1.78 0.004% * 0.0369% (0.08 1.00 0.02 0.02) = 0.000% HB VAL 87 - QD1 ILE 101 19.83 +/- 2.03 0.002% * 0.0224% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 120 - QD1 ILE 101 33.69 +/- 6.90 0.000% * 0.1436% (0.33 1.00 0.02 0.02) = 0.000% HB VAL 125 - QD1 ILE 101 42.78 +/- 9.43 0.000% * 0.0565% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1272 (1.63, 0.55, 10.95 ppm): 15 chemical-shift based assignments, quality = 0.313, support = 3.16, residual support = 30.2: O HG12 ILE 101 - QD1 ILE 101 2.14 +/- 0.02 88.938% * 80.2605% (0.31 3.18 30.37) = 99.374% kept HD3 PRO 52 - QD1 ILE 101 4.49 +/- 0.84 2.734% * 16.0794% (0.06 3.62 22.38) = 0.612% HB3 LEU 17 - QD1 ILE 101 5.03 +/- 1.54 7.883% * 0.1057% (0.07 0.02 0.55) = 0.012% HB ILE 100 - QD1 ILE 101 6.28 +/- 0.83 0.196% * 0.4930% (0.31 0.02 7.70) = 0.001% HB3 MET 97 - QD1 ILE 101 6.71 +/- 1.49 0.222% * 0.2196% (0.14 0.02 0.02) = 0.001% HG3 LYS+ 78 - QD1 ILE 101 12.35 +/- 2.60 0.007% * 0.3668% (0.23 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 ILE 101 11.54 +/- 1.07 0.004% * 0.5052% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 ILE 101 16.12 +/- 3.29 0.003% * 0.1648% (0.10 0.02 0.02) = 0.000% HB2 HIS+ 8 - QD1 ILE 101 15.00 +/- 4.29 0.004% * 0.1189% (0.07 0.02 0.02) = 0.000% HG3 ARG+ 84 - QD1 ILE 101 12.86 +/- 1.69 0.003% * 0.1189% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 ILE 101 16.28 +/- 3.20 0.002% * 0.1822% (0.11 0.02 0.02) = 0.000% HB3 ARG+ 22 - QD1 ILE 101 16.25 +/- 2.59 0.001% * 0.2600% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 ILE 101 14.09 +/- 2.83 0.002% * 0.0723% (0.05 0.02 0.02) = 0.000% HG LEU 23 - QD1 ILE 101 18.42 +/- 2.16 0.000% * 0.5235% (0.33 0.02 0.02) = 0.000% HD2 LYS+ 120 - QD1 ILE 101 34.36 +/- 7.46 0.000% * 0.5293% (0.33 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.27, 0.55, 10.96 ppm): 6 chemical-shift based assignments, quality = 0.28, support = 1.0, residual support = 3.34: T HG LEU 74 - QD1 ILE 101 4.64 +/- 0.69 37.059% * 87.4422% (0.29 10.00 0.89 3.34) = 81.608% kept HB3 LEU 74 - QD1 ILE 101 4.17 +/- 1.35 60.774% * 12.0143% (0.24 1.00 1.49 3.34) = 18.388% kept HB2 LYS+ 55 - QD1 ILE 101 9.07 +/- 1.40 1.313% * 0.0767% (0.11 1.00 0.02 0.02) = 0.003% HG2 LYS+ 32 - QD1 ILE 101 13.95 +/- 2.60 0.235% * 0.2480% (0.37 1.00 0.02 0.02) = 0.001% QG2 THR 46 - QD1 ILE 101 11.30 +/- 1.68 0.534% * 0.0384% (0.06 1.00 0.02 0.02) = 0.001% HB2 LYS+ 81 - QD1 ILE 101 13.59 +/- 2.27 0.085% * 0.1805% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.01 A, kept. Peak 1274 (1.00, 0.55, 10.95 ppm): 4 chemical-shift based assignments, quality = 0.316, support = 1.79, residual support = 5.66: T QG1 VAL 99 - QD1 ILE 101 2.87 +/- 0.93 80.170% * 70.7779% (0.32 10.00 1.87 5.86) = 92.156% kept T HG LEU 74 - QD1 ILE 101 4.64 +/- 0.69 16.592% * 29.1005% (0.27 10.00 0.89 3.34) = 7.842% kept HG13 ILE 100 - QD1 ILE 101 5.86 +/- 0.67 3.221% * 0.0469% (0.20 1.00 0.02 7.70) = 0.002% HG2 LYS+ 20 - QD1 ILE 101 12.13 +/- 2.37 0.018% * 0.0747% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1275 (0.72, 0.55, 10.95 ppm): 12 chemical-shift based assignments, quality = 0.245, support = 2.92, residual support = 30.3: QG2 ILE 101 - QD1 ILE 101 2.26 +/- 0.53 94.812% * 89.1814% (0.25 2.93 30.37) = 99.792% kept HG LEU 74 - QD1 ILE 101 4.64 +/- 0.69 2.970% * 5.4679% (0.05 0.89 3.34) = 0.192% QD1 ILE 68 - QD1 ILE 101 6.47 +/- 1.41 1.781% * 0.6376% (0.26 0.02 0.02) = 0.013% QG2 ILE 48 - QD1 ILE 101 8.09 +/- 1.61 0.290% * 0.6907% (0.28 0.02 0.02) = 0.002% QD2 LEU 9 - QD1 ILE 101 12.58 +/- 3.19 0.040% * 0.6376% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 66 - QD1 ILE 101 9.84 +/- 1.30 0.036% * 0.3570% (0.14 0.02 0.02) = 0.000% QD1 LEU 9 - QD1 ILE 101 12.71 +/- 2.80 0.020% * 0.4830% (0.19 0.02 0.02) = 0.000% QG2 VAL 40 - QD1 ILE 101 15.78 +/- 2.94 0.010% * 0.7685% (0.31 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 101 11.54 +/- 1.44 0.018% * 0.3274% (0.13 0.02 0.02) = 0.000% HG2 PRO 59 - QD1 ILE 101 13.02 +/- 2.17 0.016% * 0.3570% (0.14 0.02 0.02) = 0.000% HB2 LEU 9 - QD1 ILE 101 14.12 +/- 3.54 0.007% * 0.3570% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 120 - QD1 ILE 101 33.98 +/- 7.13 0.000% * 0.7351% (0.30 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1276 (0.55, 0.55, 10.95 ppm): 1 diagonal assignment: QD1 ILE 101 - QD1 ILE 101 (0.33) kept Peak 1278 (6.27, 4.28, 10.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1280 (0.93, 0.92, 10.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1281 (5.06, 3.93, 51.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1282 (5.04, 3.84, 51.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1283 (4.85, 3.88, 51.10 ppm): 9 chemical-shift based assignments, quality = 0.169, support = 0.02, residual support = 0.02: HA THR 95 - HD2 PRO 86 16.14 +/- 3.34 24.864% * 11.4833% (0.17 0.02 0.02) = 46.387% kept HA THR 95 - HD3 PRO 86 16.09 +/- 3.49 27.076% * 4.8290% (0.07 0.02 0.02) = 21.242% kept HA SER 69 - HD2 PRO 86 18.23 +/- 4.47 16.813% * 2.6315% (0.04 0.02 0.02) = 7.188% kept HA THR 95 - HD2 PRO 116 33.29 +/- 5.98 0.911% * 43.3712% (0.66 0.02 0.02) = 6.422% kept HA ILE 19 - HD2 PRO 116 31.89 +/- 8.68 1.987% * 19.3584% (0.29 0.02 0.02) = 6.249% kept HA ILE 19 - HD2 PRO 86 22.61 +/- 4.17 5.698% * 5.1255% (0.08 0.02 0.02) = 4.745% kept HA SER 69 - HD2 PRO 116 34.39 +/- 6.18 1.938% * 9.9390% (0.15 0.02 0.02) = 3.130% kept HA SER 69 - HD3 PRO 86 18.29 +/- 4.37 15.341% * 1.1066% (0.02 0.02 0.02) = 2.758% kept HA ILE 19 - HD3 PRO 86 22.45 +/- 3.90 5.371% * 2.1554% (0.03 0.02 0.02) = 1.881% kept Distance limit 4.43 A violated in 20 structures by 7.67 A, eliminated. Peak unassigned. Peak 1284 (4.25, 4.24, 51.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1285 (3.86, 3.88, 51.10 ppm): 3 diagonal assignments: HD2 PRO 116 - HD2 PRO 116 (0.33) kept HD2 PRO 86 - HD2 PRO 86 (0.07) kept HD3 PRO 86 - HD3 PRO 86 (0.06) kept Peak 1286 (2.04, 3.88, 51.12 ppm): 48 chemical-shift based assignments, quality = 0.226, support = 4.4, residual support = 19.5: O HG3 PRO 86 - HD2 PRO 86 2.30 +/- 0.00 60.424% * 30.3437% (0.26 1.00 4.37 21.63) = 64.418% kept O T HG3 PRO 86 - HD3 PRO 86 2.91 +/- 0.00 14.667% * 49.4719% (0.09 10.00 5.71 21.63) = 25.493% kept O HG2 PRO 116 - HD2 PRO 116 2.73 +/- 0.28 24.751% * 11.6010% (0.34 1.00 1.27 0.92) = 10.088% kept HB3 GLU- 107 - HD2 PRO 86 22.41 +/- 7.00 0.076% * 0.1387% (0.26 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HD2 PRO 116 8.75 +/- 1.15 0.030% * 0.2372% (0.44 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HD2 PRO 116 10.12 +/- 1.20 0.011% * 0.2004% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 86 21.58 +/- 6.53 0.019% * 0.0495% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD2 PRO 116 14.59 +/- 1.50 0.001% * 0.4863% (0.91 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HD2 PRO 86 24.61 +/- 6.24 0.003% * 0.1174% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD2 PRO 86 27.67 +/- 7.54 0.002% * 0.1463% (0.27 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HD2 PRO 86 18.18 +/- 1.84 0.000% * 0.5531% (0.10 10.00 0.02 0.02) = 0.000% HB VAL 105 - HD2 PRO 86 19.86 +/- 4.77 0.005% * 0.0226% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 116 20.97 +/- 3.19 0.000% * 0.4611% (0.86 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HD2 PRO 116 31.34 +/-10.55 0.000% * 0.3903% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HD2 PRO 116 37.44 +/-10.33 0.000% * 0.3725% (0.70 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD2 PRO 86 15.87 +/- 2.96 0.001% * 0.0882% (0.17 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 86 24.36 +/- 6.13 0.002% * 0.0419% (0.08 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HD3 PRO 86 17.92 +/- 1.62 0.000% * 0.1972% (0.04 10.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD2 PRO 116 37.08 +/-10.28 0.000% * 0.4071% (0.76 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HD2 PRO 116 30.89 +/- 5.86 0.000% * 1.8381% (0.34 10.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 86 15.11 +/- 3.10 0.002% * 0.0314% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 86 26.76 +/- 7.21 0.001% * 0.0522% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 116 37.82 +/-10.41 0.000% * 0.2956% (0.55 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD2 PRO 86 23.33 +/- 4.50 0.000% * 0.1416% (0.27 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD2 PRO 116 36.53 +/- 8.21 0.000% * 0.4704% (0.88 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD2 PRO 116 29.47 +/- 5.82 0.000% * 0.2931% (0.55 1.00 0.02 0.02) = 0.000% HB VAL 105 - HD3 PRO 86 19.11 +/- 4.35 0.002% * 0.0081% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HD2 PRO 86 30.49 +/- 7.37 0.000% * 0.0603% (0.11 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HD2 PRO 116 37.20 +/- 8.53 0.000% * 0.4611% (0.86 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HD2 PRO 86 31.41 +/- 7.34 0.000% * 0.0714% (0.13 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 86 26.90 +/- 5.71 0.000% * 0.0890% (0.17 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 116 39.37 +/- 9.10 0.000% * 0.1215% (0.23 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD2 PRO 86 26.05 +/- 4.30 0.000% * 0.1225% (0.23 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 86 23.44 +/- 4.41 0.000% * 0.0505% (0.09 1.00 0.02 0.02) = 0.000% HB VAL 105 - HD2 PRO 116 24.27 +/- 3.32 0.000% * 0.0752% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HD3 PRO 86 29.50 +/- 7.21 0.000% * 0.0215% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HD2 PRO 86 26.51 +/- 4.35 0.000% * 0.1121% (0.21 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 86 19.92 +/- 2.52 0.000% * 0.0199% (0.04 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 116 29.58 +/- 6.90 0.000% * 0.0660% (0.12 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 86 25.17 +/- 5.22 0.000% * 0.0366% (0.07 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HD3 PRO 86 30.41 +/- 7.20 0.000% * 0.0255% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 86 27.02 +/- 5.64 0.000% * 0.0317% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 86 26.18 +/- 4.22 0.000% * 0.0437% (0.08 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HD3 PRO 86 26.66 +/- 4.29 0.000% * 0.0400% (0.07 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD3 PRO 86 19.54 +/- 2.35 0.000% * 0.0071% (0.01 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 86 25.43 +/- 5.00 0.000% * 0.0130% (0.02 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HD2 PRO 86 37.27 +/- 8.33 0.000% * 0.0550% (0.10 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HD3 PRO 86 36.27 +/- 8.21 0.000% * 0.0196% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1287 (4.85, 3.83, 51.08 ppm): 9 chemical-shift based assignments, quality = 0.166, support = 0.0198, residual support = 0.0198: HA THR 95 - HD3 PRO 86 16.09 +/- 3.49 42.273% * 4.7836% (0.08 0.02 0.02) = 40.627% kept HA ILE 19 - HD3 PRO 112 25.02 +/- 7.67 10.817% * 8.3064% (0.14 0.02 0.02) = 18.052% kept HA THR 95 - HD3 PRO 112 25.96 +/- 4.20 3.259% * 18.6099% (0.31 0.02 0.02) = 12.186% kept HA THR 95 - HD3 PRO 116 34.24 +/- 6.21 1.111% * 36.2900% (0.61 0.02 0.02) = 8.099% kept HA SER 69 - HD3 PRO 86 18.29 +/- 4.37 25.195% * 1.0962% (0.02 0.02 0.02) = 5.549% kept HA ILE 19 - HD3 PRO 116 32.76 +/- 8.86 1.680% * 16.1978% (0.27 0.02 0.02) = 5.468% kept HA SER 69 - HD3 PRO 112 27.07 +/- 5.76 6.107% * 4.2647% (0.07 0.02 0.02) = 5.233% kept HA ILE 19 - HD3 PRO 86 22.45 +/- 3.90 9.005% * 2.1351% (0.04 0.02 0.02) = 3.863% kept HA SER 69 - HD3 PRO 116 35.36 +/- 6.23 0.553% * 8.3162% (0.14 0.02 0.02) = 0.924% Distance limit 4.38 A violated in 20 structures by 8.35 A, eliminated. Peak unassigned. Peak 1288 (4.60, 3.80, 50.88 ppm): 8 chemical-shift based assignments, quality = 0.146, support = 0.02, residual support = 0.02: HA LEU 9 - HD3 PRO 112 24.65 +/-10.39 26.389% * 13.1298% (0.12 0.02 0.02) = 27.476% kept HA HIS+ 6 - HD3 PRO 112 28.27 +/-11.78 13.542% * 24.0840% (0.22 0.02 0.02) = 25.863% kept HA ASP- 25 - HD3 PRO 112 31.66 +/-11.12 17.500% * 17.1423% (0.16 0.02 0.02) = 23.789% kept HD3 PRO 52 - HD3 PRO 112 23.50 +/- 3.88 26.612% * 5.4755% (0.05 0.02 0.02) = 11.555% kept HA LEU 9 - HD3 PRO 116 32.18 +/-12.17 6.061% * 8.8148% (0.08 0.02 0.02) = 4.237% kept HA ASP- 25 - HD3 PRO 116 36.71 +/-13.36 4.094% * 11.5086% (0.11 0.02 0.02) = 3.736% kept HA HIS+ 6 - HD3 PRO 116 36.05 +/-12.85 1.667% * 16.1690% (0.15 0.02 0.02) = 2.138% kept HD3 PRO 52 - HD3 PRO 116 31.89 +/- 6.05 4.135% * 3.6760% (0.03 0.02 0.02) = 1.205% kept Distance limit 4.64 A violated in 20 structures by 11.52 A, eliminated. Peak unassigned. Peak 1296 (3.82, 3.81, 50.96 ppm): 2 diagonal assignments: HD3 PRO 116 - HD3 PRO 116 (0.42) kept HD3 PRO 112 - HD3 PRO 112 (0.21) kept Peak 1297 (3.80, 3.62, 50.82 ppm): 8 chemical-shift based assignments, quality = 0.131, support = 2.0, residual support = 5.47: O HD3 PRO 112 - HD2 PRO 112 1.75 +/- 0.00 99.998% * 95.9702% (0.13 2.00 5.47) = 100.000% kept HD3 PRO 116 - HD2 PRO 112 11.52 +/- 1.20 0.002% * 0.3732% (0.05 0.02 0.02) = 0.000% HB3 SER 41 - HD2 PRO 112 35.20 +/-10.54 0.000% * 0.8306% (0.11 0.02 0.02) = 0.000% HA GLU- 45 - HD2 PRO 112 31.04 +/- 8.12 0.000% * 0.7963% (0.11 0.02 0.02) = 0.000% HD3 PRO 52 - HD2 PRO 112 24.40 +/- 4.06 0.000% * 0.7436% (0.10 0.02 0.02) = 0.000% HA LYS+ 44 - HD2 PRO 112 31.98 +/- 8.34 0.000% * 0.3528% (0.05 0.02 0.02) = 0.000% HA ILE 48 - HD2 PRO 112 28.55 +/- 6.03 0.000% * 0.7120% (0.10 0.02 0.02) = 0.000% HA2 GLY 92 - HD2 PRO 112 29.07 +/- 4.90 0.000% * 0.2214% (0.03 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1300 (3.63, 3.80, 50.86 ppm): 6 chemical-shift based assignments, quality = 0.168, support = 2.0, residual support = 5.47: O T HD2 PRO 112 - HD3 PRO 112 1.75 +/- 0.00 99.998% * 99.0979% (0.17 10.00 2.00 5.47) = 100.000% kept T HD2 PRO 112 - HD3 PRO 116 11.52 +/- 1.20 0.002% * 0.5901% (0.10 10.00 0.02 0.02) = 0.000% HD3 PRO 52 - HD3 PRO 112 23.50 +/- 3.88 0.000% * 0.0948% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 48 - HD3 PRO 112 27.66 +/- 5.93 0.000% * 0.1007% (0.17 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HD3 PRO 116 31.89 +/- 6.05 0.000% * 0.0565% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 48 - HD3 PRO 116 35.40 +/- 7.90 0.000% * 0.0600% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1301 (3.63, 3.62, 50.84 ppm): 1 diagonal assignment: HD2 PRO 112 - HD2 PRO 112 (0.16) kept Peak 1306 (3.47, 3.46, 50.89 ppm): 1 diagonal assignment: HD3 PRO 31 - HD3 PRO 31 (0.21) kept Peak 1310 (2.31, 3.88, 51.09 ppm): 21 chemical-shift based assignments, quality = 0.142, support = 4.29, residual support = 21.6: O HB3 PRO 86 - HD2 PRO 86 4.04 +/- 0.00 18.341% * 54.3175% (0.21 4.87 21.63) = 47.096% kept O HB3 PRO 86 - HD3 PRO 86 3.53 +/- 0.00 40.822% * 11.8874% (0.05 4.16 21.63) = 22.940% kept O HB2 PRO 86 - HD2 PRO 86 3.85 +/- 0.00 24.283% * 19.8204% (0.13 2.87 21.63) = 22.752% kept O HB2 PRO 86 - HD3 PRO 86 4.12 +/- 0.00 16.159% * 9.4389% (0.03 5.34 21.63) = 7.210% kept HB2 TYR 83 - HD2 PRO 86 9.48 +/- 0.93 0.138% * 0.1107% (0.10 0.02 0.02) = 0.001% HB2 TYR 83 - HD3 PRO 86 8.61 +/- 0.86 0.246% * 0.0284% (0.03 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 116 33.42 +/- 8.29 0.001% * 0.4792% (0.45 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 116 39.70 +/- 9.30 0.001% * 0.8072% (0.75 0.02 0.02) = 0.000% HD3 PRO 52 - HD2 PRO 86 18.18 +/- 1.84 0.003% * 0.1295% (0.12 0.02 0.02) = 0.000% HB3 PRO 86 - HD2 PRO 116 36.21 +/- 8.76 0.000% * 0.8822% (0.82 0.02 0.02) = 0.000% HG3 GLU- 64 - HD2 PRO 86 25.63 +/- 5.36 0.001% * 0.2040% (0.19 0.02 0.02) = 0.000% HD3 PRO 52 - HD2 PRO 116 30.89 +/- 5.86 0.000% * 0.5125% (0.48 0.02 0.02) = 0.000% HB2 PRO 86 - HD2 PRO 116 37.29 +/- 9.01 0.000% * 0.5459% (0.51 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 86 23.65 +/- 3.82 0.001% * 0.1211% (0.11 0.02 0.02) = 0.000% HD3 PRO 52 - HD3 PRO 86 17.92 +/- 1.62 0.003% * 0.0332% (0.03 0.02 0.02) = 0.000% HB2 TYR 83 - HD2 PRO 116 31.17 +/- 6.45 0.000% * 0.4381% (0.41 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 86 25.93 +/- 5.10 0.001% * 0.0523% (0.05 0.02 0.02) = 0.000% HB2 HIS+ 3 - HD2 PRO 116 35.96 +/-12.13 0.000% * 0.1218% (0.11 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 86 23.58 +/- 3.62 0.001% * 0.0310% (0.03 0.02 0.02) = 0.000% HB2 HIS+ 3 - HD2 PRO 86 31.55 +/- 8.01 0.000% * 0.0308% (0.03 0.02 0.02) = 0.000% HB2 HIS+ 3 - HD3 PRO 86 31.46 +/- 7.96 0.000% * 0.0079% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1311 (2.30, 3.82, 51.00 ppm): 12 chemical-shift based assignments, quality = 0.303, support = 0.02, residual support = 0.02: HD3 PRO 52 - HD3 PRO 112 23.50 +/- 3.88 23.536% * 6.0857% (0.25 0.02 0.02) = 23.335% kept HA1 GLY 58 - HD3 PRO 112 27.11 +/- 6.35 15.192% * 5.5914% (0.23 0.02 0.02) = 13.838% kept HB2 TYR 83 - HD3 PRO 112 23.82 +/- 5.79 24.418% * 2.6892% (0.11 0.02 0.02) = 10.698% kept HB2 PRO 86 - HD3 PRO 112 30.95 +/- 7.37 6.676% * 9.3551% (0.38 0.02 0.02) = 10.175% kept HB3 PRO 86 - HD3 PRO 112 29.87 +/- 7.11 6.690% * 8.6359% (0.35 0.02 0.02) = 9.413% kept HA1 GLY 58 - HD3 PRO 116 34.35 +/- 8.53 5.813% * 7.3690% (0.30 0.02 0.02) = 6.978% kept HD3 PRO 52 - HD3 PRO 116 31.89 +/- 6.05 4.991% * 8.0204% (0.33 0.02 0.02) = 6.521% kept HG3 GLU- 64 - HD3 PRO 112 33.56 +/- 6.93 2.644% * 10.7849% (0.44 0.02 0.02) = 4.646% kept HG3 GLU- 64 - HD3 PRO 116 40.56 +/- 9.50 1.811% * 14.2135% (0.58 0.02 0.02) = 4.194% kept HB3 PRO 86 - HD3 PRO 116 37.13 +/- 8.96 2.177% * 11.3813% (0.47 0.02 0.02) = 4.037% kept HB2 PRO 86 - HD3 PRO 116 38.20 +/- 9.19 1.867% * 12.3292% (0.51 0.02 0.02) = 3.750% kept HB2 TYR 83 - HD3 PRO 116 32.15 +/- 6.41 4.184% * 3.5442% (0.15 0.02 0.02) = 2.416% kept Distance limit 5.50 A violated in 20 structures by 11.43 A, eliminated. Peak unassigned. Peak 1312 (2.02, 3.81, 50.97 ppm): 32 chemical-shift based assignments, quality = 0.455, support = 1.13, residual support = 1.87: O HG2 PRO 116 - HD3 PRO 116 2.47 +/- 0.27 78.830% * 21.1151% (0.46 1.00 1.00 0.92) = 79.033% kept O HB3 PRO 112 - HD3 PRO 112 3.53 +/- 0.00 10.512% * 24.9176% (0.43 1.00 1.27 5.47) = 12.437% kept O HB2 PRO 112 - HD3 PRO 112 4.12 +/- 0.00 4.161% * 42.8965% (0.43 1.00 2.20 5.47) = 8.475% kept HB3 LYS+ 110 - HD3 PRO 112 5.02 +/- 1.32 6.391% * 0.1762% (0.19 1.00 0.02 0.02) = 0.053% HB2 PRO 112 - HD3 PRO 116 9.98 +/- 1.31 0.029% * 0.4195% (0.46 1.00 0.02 0.02) = 0.001% HB3 GLU- 107 - HD3 PRO 112 12.47 +/- 2.07 0.028% * 0.2383% (0.26 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HD3 PRO 116 11.31 +/- 1.42 0.013% * 0.4232% (0.46 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HD3 PRO 112 13.28 +/- 1.32 0.005% * 0.3920% (0.43 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 112 24.62 +/- 8.63 0.019% * 0.0532% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 105 - HD3 PRO 112 16.31 +/- 2.64 0.002% * 0.3282% (0.36 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 112 23.86 +/- 6.48 0.002% * 0.3146% (0.34 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 116 15.78 +/- 1.76 0.002% * 0.1898% (0.21 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HD3 PRO 112 29.68 +/- 7.15 0.001% * 0.2853% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 112 31.85 +/- 8.94 0.001% * 0.3717% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 112 30.63 +/- 8.84 0.001% * 0.3003% (0.33 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 116 22.19 +/- 3.21 0.001% * 0.2567% (0.28 1.00 0.02 0.02) = 0.000% T HG2 PRO 86 - HD3 PRO 116 37.17 +/- 8.51 0.000% * 3.0734% (0.34 10.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HD3 PRO 116 31.24 +/- 8.97 0.000% * 0.3389% (0.37 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 112 22.03 +/- 4.87 0.000% * 0.1566% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 105 - HD3 PRO 116 25.42 +/- 3.36 0.000% * 0.3535% (0.39 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HD3 PRO 112 30.62 +/- 7.36 0.000% * 0.0980% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 116 38.62 +/-10.68 0.000% * 0.4004% (0.44 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HD3 PRO 112 23.50 +/- 3.88 0.000% * 0.1432% (0.16 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 116 37.94 +/-10.53 0.000% * 0.3235% (0.35 1.00 0.02 0.02) = 0.000% T HG3 PRO 86 - HD3 PRO 116 38.13 +/- 8.67 0.000% * 1.0554% (0.12 10.00 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 112 29.83 +/- 6.48 0.000% * 0.1092% (0.12 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 116 40.23 +/- 9.31 0.000% * 0.4004% (0.44 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HD3 PRO 116 32.17 +/-10.60 0.000% * 0.0573% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 112 33.18 +/- 6.67 0.000% * 0.3717% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 116 30.54 +/- 5.85 0.000% * 0.1687% (0.18 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HD3 PRO 116 31.89 +/- 6.05 0.000% * 0.1542% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 116 37.44 +/- 8.49 0.000% * 0.1177% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.99, 3.62, 50.80 ppm): 12 chemical-shift based assignments, quality = 0.0819, support = 1.44, residual support = 5.99: O HG3 PRO 104 - HD2 PRO 104 2.53 +/- 0.28 95.855% * 29.8523% (0.08 1.43 6.12) = 95.965% kept HB VAL 105 - HD2 PRO 104 6.03 +/- 1.24 1.836% * 65.1999% (0.14 1.81 2.87) = 4.015% kept HB3 GLU- 75 - HD2 PRO 104 8.03 +/- 2.74 2.009% * 0.2381% (0.05 0.02 0.02) = 0.016% HD3 PRO 52 - HD2 PRO 104 7.84 +/- 1.28 0.171% * 0.3896% (0.07 0.02 5.38) = 0.002% HB2 LYS+ 108 - HD2 PRO 104 11.81 +/- 2.04 0.023% * 0.9659% (0.18 0.02 0.02) = 0.001% HB2 LYS+ 44 - HD2 PRO 104 18.77 +/- 3.72 0.090% * 0.1950% (0.04 0.02 0.02) = 0.001% HB2 HIS+ 14 - HD2 PRO 104 13.81 +/- 3.04 0.012% * 0.7649% (0.15 0.02 0.02) = 0.000% HG2 PRO 86 - HD2 PRO 104 20.09 +/- 3.40 0.001% * 0.8510% (0.16 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 104 19.59 +/- 3.22 0.001% * 0.5420% (0.10 0.02 0.02) = 0.000% HB3 PRO 112 - HD2 PRO 104 20.47 +/- 3.28 0.001% * 0.3437% (0.07 0.02 0.02) = 0.000% HB2 PRO 112 - HD2 PRO 104 21.46 +/- 3.32 0.000% * 0.2777% (0.05 0.02 0.02) = 0.000% HG2 PRO 116 - HD2 PRO 104 28.21 +/- 4.70 0.000% * 0.3798% (0.07 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1314 (2.01, 2.01, 9.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1315 (1.96, 3.46, 50.97 ppm): 12 chemical-shift based assignments, quality = 0.356, support = 2.31, residual support = 16.1: O HG3 PRO 31 - HD3 PRO 31 2.36 +/- 0.18 97.203% * 90.6148% (0.36 1.00 2.31 16.08) = 99.995% kept HB2 LYS+ 108 - HD3 PRO 31 24.06 +/- 8.08 2.773% * 0.1451% (0.07 1.00 0.02 0.02) = 0.005% HB3 GLU- 109 - HD3 PRO 31 24.76 +/- 8.23 0.011% * 0.9220% (0.42 1.00 0.02 0.02) = 0.000% HB VAL 13 - HD3 PRO 31 16.20 +/- 3.99 0.007% * 0.9407% (0.43 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HD3 PRO 31 16.30 +/- 2.38 0.002% * 3.0792% (0.14 10.00 0.02 0.02) = 0.000% HG3 PRO 104 - HD3 PRO 31 17.95 +/- 4.26 0.002% * 0.5326% (0.24 1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD3 PRO 31 20.87 +/- 4.23 0.001% * 0.7189% (0.33 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 PRO 31 28.74 +/-10.59 0.001% * 0.3530% (0.16 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HD3 PRO 31 20.20 +/- 3.83 0.001% * 0.5326% (0.24 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HD3 PRO 31 33.39 +/-11.46 0.000% * 0.9386% (0.43 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HD3 PRO 31 34.54 +/-11.80 0.000% * 0.2903% (0.13 1.00 0.02 0.02) = 0.000% HB VAL 122 - HD3 PRO 31 47.95 +/-14.83 0.000% * 0.9323% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.78, 3.58, 50.95 ppm): 36 chemical-shift based assignments, quality = 0.391, support = 2.81, residual support = 16.1: O HG2 PRO 31 - HD2 PRO 31 2.36 +/- 0.17 97.167% * 85.3357% (0.39 2.81 16.08) = 99.984% kept HB3 LYS+ 108 - HD2 PRO 31 24.96 +/- 8.62 1.371% * 0.4654% (0.30 0.02 0.02) = 0.008% HB3 ARG+ 53 - HD2 PRO 104 8.10 +/- 3.08 0.898% * 0.5473% (0.35 0.02 0.02) = 0.006% HD2 LYS+ 110 - HD2 PRO 31 27.15 +/- 9.88 0.132% * 0.5621% (0.36 0.02 0.02) = 0.001% HB3 LYS+ 44 - HD2 PRO 104 18.14 +/- 3.83 0.120% * 0.4344% (0.28 0.02 0.02) = 0.001% HG2 LYS+ 108 - HD2 PRO 31 25.04 +/- 8.49 0.080% * 0.4422% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HD2 PRO 104 7.84 +/- 1.28 0.142% * 0.1674% (0.11 0.02 5.38) = 0.000% HG2 LYS+ 108 - HD2 PRO 104 12.92 +/- 2.26 0.008% * 0.5201% (0.33 0.02 0.02) = 0.000% HB VAL 94 - HD2 PRO 104 10.17 +/- 2.13 0.033% * 0.1254% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD2 PRO 104 13.21 +/- 2.07 0.005% * 0.5473% (0.35 0.02 0.02) = 0.000% HB3 HIS+ 7 - HD2 PRO 31 23.52 +/- 6.87 0.005% * 0.5086% (0.33 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD2 PRO 31 18.30 +/- 4.49 0.004% * 0.4654% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD2 PRO 31 28.01 +/- 9.76 0.003% * 0.3693% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD2 PRO 31 16.20 +/- 3.59 0.002% * 0.3693% (0.24 0.02 0.02) = 0.000% HG2 PRO 31 - HD2 PRO 104 19.15 +/- 4.66 0.001% * 0.7146% (0.46 0.02 0.02) = 0.000% HD2 LYS+ 110 - HD2 PRO 104 18.04 +/- 3.10 0.001% * 0.6611% (0.43 0.02 0.02) = 0.000% HB2 HIS+ 7 - HD2 PRO 31 23.06 +/- 6.95 0.007% * 0.1205% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD2 PRO 104 19.28 +/- 3.80 0.001% * 0.6775% (0.44 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 31 25.15 +/- 8.04 0.005% * 0.1205% (0.08 0.02 0.02) = 0.000% HB3 HIS+ 7 - HD2 PRO 104 22.54 +/- 5.06 0.001% * 0.5982% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD2 PRO 31 21.56 +/- 4.67 0.001% * 0.5760% (0.37 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 104 14.76 +/- 2.20 0.003% * 0.1417% (0.09 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD2 PRO 104 16.21 +/- 3.27 0.002% * 0.1595% (0.10 0.02 0.02) = 0.000% HB VAL 94 - HD2 PRO 31 17.08 +/- 4.33 0.003% * 0.1066% (0.07 0.02 0.02) = 0.000% HD3 PRO 52 - HD2 PRO 31 16.19 +/- 2.91 0.002% * 0.1423% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD2 PRO 104 19.53 +/- 3.17 0.001% * 0.4344% (0.28 0.02 0.02) = 0.000% HB2 HIS+ 7 - HD2 PRO 104 21.91 +/- 4.98 0.001% * 0.1417% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 113 - HD2 PRO 104 23.79 +/- 3.98 0.000% * 0.5735% (0.37 0.02 0.02) = 0.000% HB3 PRO 116 - HD2 PRO 104 28.03 +/- 5.21 0.000% * 0.7162% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 113 - HD2 PRO 31 31.11 +/-10.47 0.000% * 0.4876% (0.31 0.02 0.02) = 0.000% HB3 PRO 116 - HD2 PRO 31 33.84 +/-11.66 0.000% * 0.6089% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD2 PRO 31 37.30 +/-12.56 0.000% * 0.4876% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD2 PRO 31 37.59 +/-12.79 0.000% * 0.4422% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD2 PRO 31 26.65 +/- 5.00 0.000% * 0.1356% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD2 PRO 104 32.21 +/- 4.94 0.000% * 0.5735% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD2 PRO 104 32.67 +/- 4.91 0.000% * 0.5201% (0.33 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1317 (1.78, 3.46, 50.99 ppm): 17 chemical-shift based assignments, quality = 0.431, support = 3.22, residual support = 16.1: O HG2 PRO 31 - HD3 PRO 31 2.85 +/- 0.18 92.877% * 93.9936% (0.43 3.22 16.08) = 99.969% kept HB3 LYS+ 108 - HD3 PRO 31 24.81 +/- 8.44 4.419% * 0.3277% (0.24 0.02 0.02) = 0.017% HD2 LYS+ 110 - HD3 PRO 31 26.87 +/- 9.96 2.628% * 0.4625% (0.34 0.02 0.02) = 0.014% HG2 LYS+ 108 - HD3 PRO 31 24.95 +/- 8.26 0.035% * 0.6369% (0.47 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD3 PRO 31 18.40 +/- 3.91 0.006% * 0.6497% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD3 PRO 31 16.56 +/- 3.96 0.009% * 0.2296% (0.17 0.02 0.02) = 0.000% HB VAL 94 - HD3 PRO 31 17.16 +/- 4.22 0.007% * 0.2527% (0.19 0.02 0.02) = 0.000% HB2 HIS+ 7 - HD3 PRO 31 23.10 +/- 7.01 0.005% * 0.2768% (0.20 0.02 0.02) = 0.000% HB3 HIS+ 7 - HD3 PRO 31 23.57 +/- 6.91 0.003% * 0.3812% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD3 PRO 31 27.82 +/- 9.64 0.004% * 0.2296% (0.17 0.02 0.02) = 0.000% HD3 PRO 52 - HD3 PRO 31 16.30 +/- 2.38 0.005% * 0.1551% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD3 PRO 31 21.84 +/- 4.77 0.001% * 0.4889% (0.36 0.02 0.02) = 0.000% HB3 PRO 116 - HD3 PRO 31 33.59 +/-11.51 0.000% * 0.6038% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 113 - HD3 PRO 31 30.89 +/-10.35 0.001% * 0.3542% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD3 PRO 31 37.03 +/-12.47 0.000% * 0.3542% (0.26 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD3 PRO 31 26.39 +/- 5.12 0.000% * 0.3018% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD3 PRO 31 37.32 +/-12.73 0.000% * 0.3018% (0.22 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 1320 (4.55, 3.75, 50.58 ppm): 7 chemical-shift based assignments, quality = 0.223, support = 1.83, residual support = 3.43: T HD3 PRO 52 - HD3 PRO 104 6.96 +/- 1.34 31.880% * 53.8535% (0.20 10.00 2.09 5.38) = 54.242% kept T HA VAL 73 - HD3 PRO 104 6.74 +/- 2.30 33.932% * 37.3798% (0.17 10.00 1.64 1.29) = 40.073% kept HA LEU 17 - HD3 PRO 104 7.76 +/- 2.50 21.868% * 8.1864% (0.81 1.00 0.75 0.02) = 5.656% kept HA LYS+ 72 - HD3 PRO 104 8.69 +/- 2.63 9.756% * 0.0608% (0.23 1.00 0.02 0.02) = 0.019% HA LYS+ 78 - HD3 PRO 104 11.94 +/- 3.03 1.952% * 0.1065% (0.40 1.00 0.02 0.02) = 0.007% HA THR 79 - HD3 PRO 104 13.29 +/- 2.42 0.536% * 0.2169% (0.81 1.00 0.02 0.02) = 0.004% HA GLU- 10 - HD3 PRO 104 17.25 +/- 2.59 0.076% * 0.1962% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 5 structures by 0.39 A, kept. Peak 1321 (4.57, 3.61, 50.61 ppm): 8 chemical-shift based assignments, quality = 0.185, support = 0.0199, residual support = 1.31: HA LYS+ 72 - HD2 PRO 104 9.14 +/- 2.84 12.775% * 30.4717% (0.34 0.02 0.02) = 40.010% kept HA LEU 17 - HD2 PRO 104 8.58 +/- 2.30 20.217% * 10.4173% (0.12 0.02 0.02) = 21.646% kept HD3 PRO 52 - HD2 PRO 104 7.84 +/- 1.28 27.594% * 7.1681% (0.08 0.02 5.38) = 20.330% kept HA VAL 73 - HD2 PRO 104 7.32 +/- 2.73 37.618% * 4.1331% (0.05 0.02 1.29) = 15.981% kept HA THR 79 - HD2 PRO 104 12.94 +/- 2.83 1.372% * 11.4618% (0.13 0.02 0.02) = 1.616% kept HA LEU 9 - HD2 PRO 104 19.83 +/- 3.96 0.131% * 18.5231% (0.20 0.02 0.02) = 0.249% HA GLU- 10 - HD2 PRO 104 17.50 +/- 3.09 0.252% * 4.1331% (0.05 0.02 0.02) = 0.107% HA ASP- 25 - HD2 PRO 104 25.12 +/- 6.05 0.043% * 13.6918% (0.15 0.02 0.02) = 0.060% Distance limit 4.38 A violated in 14 structures by 1.04 A, eliminated. Peak unassigned. Peak 1325 (3.60, 3.74, 50.58 ppm): 5 chemical-shift based assignments, quality = 0.345, support = 2.0, residual support = 6.11: O HD2 PRO 104 - HD3 PRO 104 1.75 +/- 0.00 99.945% * 4.4879% (0.34 1.00 2.00 6.12) = 98.903% kept T HD3 PRO 52 - HD3 PRO 104 6.96 +/- 1.34 0.052% * 95.3504% (0.72 10.00 2.09 5.38) = 1.097% kept HA ILE 48 - HD3 PRO 104 12.23 +/- 2.19 0.002% * 0.0896% (0.68 1.00 0.02 0.02) = 0.000% HD2 PRO 31 - HD3 PRO 104 17.88 +/- 4.72 0.000% * 0.0272% (0.21 1.00 0.02 0.02) = 0.000% HD2 PRO 112 - HD3 PRO 104 20.64 +/- 2.98 0.000% * 0.0449% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1326 (1.96, 3.75, 50.63 ppm): 12 chemical-shift based assignments, quality = 0.513, support = 1.48, residual support = 6.07: O HG3 PRO 104 - HD3 PRO 104 2.66 +/- 0.29 98.171% * 10.7937% (0.53 1.00 1.43 6.12) = 92.943% kept T HD3 PRO 52 - HD3 PRO 104 6.96 +/- 1.34 0.919% * 87.3456% (0.31 10.00 2.09 5.38) = 7.043% kept HB3 LYS+ 55 - HD3 PRO 104 9.88 +/- 3.44 0.420% * 0.2039% (0.71 1.00 0.02 0.02) = 0.008% HB2 GLU- 75 - HD3 PRO 104 8.27 +/- 2.33 0.407% * 0.1511% (0.53 1.00 0.02 0.02) = 0.005% HB VAL 13 - HD3 PRO 104 11.85 +/- 2.48 0.056% * 0.2668% (0.93 1.00 0.02 0.02) = 0.001% HB3 GLU- 109 - HD3 PRO 104 15.53 +/- 1.86 0.004% * 0.2616% (0.92 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD3 PRO 104 12.42 +/- 1.65 0.018% * 0.0412% (0.14 1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HD3 PRO 104 19.02 +/- 4.61 0.003% * 0.2229% (0.78 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HD3 PRO 104 27.99 +/- 4.91 0.000% * 0.2662% (0.93 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HD3 PRO 104 21.31 +/- 3.52 0.001% * 0.1001% (0.35 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - HD3 PRO 104 29.70 +/- 5.15 0.000% * 0.0824% (0.29 1.00 0.02 0.02) = 0.000% HB VAL 122 - HD3 PRO 104 44.26 +/- 9.08 0.000% * 0.2645% (0.93 1.00 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.31, 3.75, 50.60 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.96, residual support = 9.54: T QB ALA 103 - HD3 PRO 104 2.04 +/- 0.75 97.120% * 99.7830% (0.84 10.00 1.96 9.54) = 99.999% kept HG LEU 74 - HD3 PRO 104 6.29 +/- 1.28 0.888% * 0.0681% (0.56 1.00 0.02 0.02) = 0.001% HB2 LEU 17 - HD3 PRO 104 7.25 +/- 2.37 1.895% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 55 - HD3 PRO 104 9.29 +/- 3.07 0.072% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HD3 PRO 104 13.97 +/- 2.48 0.013% * 0.0616% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 11 - HD3 PRO 104 12.72 +/- 2.31 0.012% * 0.0314% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1328 (1.32, 3.60, 50.59 ppm): 6 chemical-shift based assignments, quality = 0.516, support = 2.09, residual support = 9.54: T QB ALA 103 - HD2 PRO 104 2.43 +/- 0.66 98.636% * 99.7887% (0.52 10.00 2.09 9.54) = 99.999% kept HG LEU 74 - HD2 PRO 104 7.10 +/- 1.28 0.551% * 0.0667% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 17 - HD2 PRO 104 7.95 +/- 2.33 0.664% * 0.0198% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 55 - HD2 PRO 104 9.91 +/- 3.25 0.124% * 0.0341% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HD2 PRO 104 14.47 +/- 2.81 0.014% * 0.0566% (0.29 1.00 0.02 0.02) = 0.000% QB ALA 11 - HD2 PRO 104 12.93 +/- 2.56 0.011% * 0.0341% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1329 (4.36, 3.28, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1330 (4.36, 1.87, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1332 (3.28, 3.27, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1333 (3.29, 1.87, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1334 (1.88, 3.28, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1335 (1.87, 1.87, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1336 (1.69, 3.29, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1337 (1.69, 1.88, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1338 (1.47, 3.28, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1339 (1.46, 1.88, 50.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1340 (4.10, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1342 (9.40, 4.37, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1343 (6.89, 4.28, 49.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1346 (7.51, 4.28, 49.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1350 (8.93, 4.26, 49.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1351 (2.80, 1.75, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1352 (1.85, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1353 (1.84, 1.75, 47.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1354 (1.77, 1.75, 47.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1355 (1.50, 1.86, 47.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1356 (1.51, 1.75, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1357 (1.19, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1358 (1.19, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1359 (3.82, 4.30, 47.62 ppm): 9 chemical-shift based assignments, quality = 0.272, support = 0.0199, residual support = 0.0199: HA ILE 48 - HD3 PRO 59 9.26 +/- 3.83 49.053% * 9.6662% (0.25 0.02 0.02) = 46.697% kept HA GLU- 45 - HD3 PRO 59 11.82 +/- 3.59 11.622% * 14.0519% (0.36 0.02 0.02) = 16.083% kept HD3 PRO 52 - HD3 PRO 59 11.97 +/- 1.89 12.983% * 10.9507% (0.28 0.02 0.02) = 14.002% kept HA2 GLY 92 - HD3 PRO 59 15.75 +/- 4.04 7.734% * 11.3523% (0.29 0.02 0.02) = 8.646% kept HA LYS+ 44 - HD3 PRO 59 12.88 +/- 4.82 12.935% * 6.1917% (0.16 0.02 0.02) = 7.887% kept HB3 SER 41 - HD3 PRO 59 17.16 +/- 4.03 1.956% * 13.7125% (0.35 0.02 0.02) = 2.642% kept HD3 PRO 116 - HD3 PRO 59 34.56 +/- 8.51 1.443% * 13.7125% (0.35 0.02 0.02) = 1.949% kept HA VAL 13 - HD3 PRO 59 18.54 +/- 2.85 1.947% * 9.0098% (0.23 0.02 0.02) = 1.727% kept HD3 PRO 112 - HD3 PRO 59 27.56 +/- 6.25 0.327% * 11.3523% (0.29 0.02 0.02) = 0.366% Distance limit 5.50 A violated in 13 structures by 2.54 A, eliminated. Peak unassigned. Peak 1360 (2.99, 2.99, 5.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1361 (4.99, 4.29, 5.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1363 (1.46, 1.47, 46.81 ppm): 1 diagonal assignment: HB3 LEU 67 - HB3 LEU 67 (0.84) kept Peak 1364 (1.46, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1365 (1.21, 1.47, 46.80 ppm): 3 chemical-shift based assignments, quality = 0.298, support = 4.13, residual support = 34.2: HB ILE 68 - HB3 LEU 67 5.53 +/- 0.25 95.732% * 50.9885% (0.28 4.24 35.60) = 95.958% kept HG LEU 74 - HB3 LEU 67 9.44 +/- 0.69 4.261% * 48.2482% (0.82 1.34 2.05) = 4.042% kept HD2 LYS+ 111 - HB3 LEU 67 30.18 +/- 3.82 0.007% * 0.7633% (0.88 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 4 structures by 0.36 A, kept. Peak 1366 (1.21, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1367 (0.85, 1.21, 46.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1368 (0.80, 1.47, 46.84 ppm): 10 chemical-shift based assignments, quality = 0.722, support = 3.33, residual support = 24.0: O QD2 LEU 67 - HB3 LEU 67 2.36 +/- 0.14 90.134% * 41.2475% (0.72 1.00 3.33 24.02) = 99.930% kept T HG LEU 74 - HB3 LEU 67 9.44 +/- 0.69 0.024% * 57.5510% (0.25 10.00 1.34 2.05) = 0.038% QG1 VAL 94 - HB3 LEU 67 7.02 +/- 2.39 7.522% * 0.0794% (0.23 1.00 0.02 0.02) = 0.016% QB ALA 93 - HB3 LEU 67 8.96 +/- 2.82 1.885% * 0.2799% (0.82 1.00 0.02 0.02) = 0.014% QD2 LEU 17 - HB3 LEU 67 9.84 +/- 2.50 0.428% * 0.1390% (0.41 1.00 0.02 0.02) = 0.002% QD2 LEU 90 - HB3 LEU 67 14.26 +/- 3.36 0.004% * 0.1732% (0.51 1.00 0.02 0.02) = 0.000% QD1 ILE 100 - HB3 LEU 67 16.74 +/- 1.53 0.001% * 0.1519% (0.44 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB3 LEU 67 32.11 +/- 6.81 0.001% * 0.1072% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB3 LEU 67 32.58 +/- 6.94 0.001% * 0.0636% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB3 LEU 67 29.13 +/- 4.52 0.000% * 0.2074% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1369 (-0.36, 4.33, 46.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1370 (8.49, 3.82, 45.61 ppm): 6 chemical-shift based assignments, quality = 0.325, support = 2.6, residual support = 10.3: O HN GLY 92 - HA2 GLY 92 2.91 +/- 0.03 99.928% * 95.8864% (0.33 2.60 10.32) = 99.999% kept HN GLU- 18 - HA2 GLY 92 12.22 +/- 2.72 0.053% * 1.3239% (0.59 0.02 0.02) = 0.001% HN GLU- 10 - HA2 GLY 92 21.32 +/- 5.63 0.008% * 1.3995% (0.62 0.02 0.02) = 0.000% HN GLU- 107 - HA2 GLY 92 18.99 +/- 4.37 0.009% * 0.4320% (0.19 0.02 0.02) = 0.000% HN HIS+ 4 - HA2 GLY 92 27.40 +/- 5.83 0.001% * 0.6812% (0.30 0.02 0.02) = 0.000% HN LYS+ 113 - HA2 GLY 92 30.37 +/- 5.36 0.000% * 0.2770% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1371 (4.14, 3.46, 45.62 ppm): 8 chemical-shift based assignments, quality = 0.681, support = 2.0, residual support = 13.0: O T HA2 GLY 71 - HA1 GLY 71 1.75 +/- 0.00 99.993% * 99.1624% (0.68 10.00 2.00 13.04) = 100.000% kept T HD3 PRO 52 - HA1 GLY 71 11.04 +/- 1.30 0.002% * 0.4976% (0.34 10.00 0.02 0.02) = 0.000% HA ARG+ 53 - HA1 GLY 71 13.69 +/- 2.93 0.002% * 0.0484% (0.33 1.00 0.02 0.02) = 0.000% HB2 SER 88 - HA1 GLY 71 18.06 +/- 5.36 0.001% * 0.0940% (0.65 1.00 0.02 0.02) = 0.000% HB THR 106 - HA1 GLY 71 16.16 +/- 3.98 0.001% * 0.0373% (0.26 1.00 0.02 0.02) = 0.000% HD2 PRO 59 - HA1 GLY 71 17.96 +/- 3.22 0.000% * 0.0917% (0.63 1.00 0.02 0.02) = 0.000% HA THR 46 - HA1 GLY 71 16.91 +/- 4.50 0.001% * 0.0197% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 44 - HA1 GLY 71 18.26 +/- 3.15 0.000% * 0.0489% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1372 (3.46, 4.14, 45.61 ppm): 8 chemical-shift based assignments, quality = 0.681, support = 2.0, residual support = 13.0: O T HA1 GLY 71 - HA2 GLY 71 1.75 +/- 0.00 99.994% * 98.7254% (0.68 10.00 2.00 13.04) = 100.000% kept T HD3 PRO 52 - HA2 GLY 71 10.81 +/- 1.03 0.002% * 0.9365% (0.65 10.00 0.02 0.02) = 0.000% HB3 PRO 31 - HA2 GLY 71 20.23 +/- 5.38 0.001% * 0.0864% (0.60 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - HA2 GLY 71 19.23 +/- 4.86 0.001% * 0.0976% (0.67 1.00 0.02 0.02) = 0.000% HA VAL 80 - HA2 GLY 71 14.87 +/- 2.94 0.001% * 0.0798% (0.55 1.00 0.02 0.02) = 0.000% HA ILE 48 - HA2 GLY 71 15.12 +/- 2.77 0.001% * 0.0262% (0.18 1.00 0.02 0.02) = 0.000% HA1 GLY 30 - HA2 GLY 71 18.71 +/- 4.32 0.000% * 0.0174% (0.12 1.00 0.02 0.02) = 0.000% HA VAL 62 - HA2 GLY 71 18.02 +/- 2.76 0.000% * 0.0307% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1373 (2.99, 2.98, 4.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1374 (8.98, 1.74, 45.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1375 (8.98, 1.35, 45.37 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 5.41, residual support = 39.5: O HN LEU 17 - HB2 LEU 17 3.12 +/- 0.46 99.213% * 99.7610% (0.33 5.41 39.54) = 99.998% kept HN MET 97 - HB2 LEU 17 9.08 +/- 2.39 0.787% * 0.2390% (0.21 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1376 (8.48, 3.98, 45.56 ppm): 7 chemical-shift based assignments, quality = 0.388, support = 2.6, residual support = 10.3: O HN GLY 92 - HA1 GLY 92 2.31 +/- 0.03 96.162% * 97.0733% (0.39 2.60 10.32) = 99.994% kept HN LEU 74 - HA1 GLY 92 8.77 +/- 2.86 3.812% * 0.1377% (0.07 0.02 0.02) = 0.006% HN GLU- 18 - HA1 GLY 92 11.55 +/- 2.78 0.020% * 0.8748% (0.46 0.02 0.02) = 0.000% HN GLU- 10 - HA1 GLY 92 20.73 +/- 5.76 0.004% * 0.7741% (0.40 0.02 0.02) = 0.000% HN GLU- 107 - HA1 GLY 92 19.20 +/- 4.46 0.002% * 0.5413% (0.28 0.02 0.02) = 0.000% HN HIS+ 4 - HA1 GLY 92 27.06 +/- 5.77 0.000% * 0.1987% (0.10 0.02 0.02) = 0.000% HN LYS+ 113 - HA1 GLY 92 30.49 +/- 5.27 0.000% * 0.4001% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1377 (8.39, 4.13, 45.59 ppm): 3 chemical-shift based assignments, quality = 0.296, support = 3.03, residual support = 13.0: O HN GLY 71 - HA2 GLY 71 2.65 +/- 0.23 99.979% * 99.0986% (0.30 3.03 13.04) = 100.000% kept HN ALA 103 - HA2 GLY 71 13.49 +/- 3.13 0.017% * 0.6023% (0.27 0.02 0.02) = 0.000% HN LYS+ 108 - HA2 GLY 71 18.92 +/- 4.30 0.004% * 0.2991% (0.14 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 1378 (8.38, 3.46, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.299, support = 3.03, residual support = 13.0: O HN GLY 71 - HA1 GLY 71 2.66 +/- 0.26 99.982% * 99.0572% (0.30 3.03 13.04) = 100.000% kept HN ALA 103 - HA1 GLY 71 13.92 +/- 3.20 0.014% * 0.6102% (0.28 0.02 0.02) = 0.000% HN LYS+ 108 - HA1 GLY 71 19.35 +/- 4.42 0.003% * 0.3326% (0.15 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1379 (8.30, 2.39, 45.43 ppm): 8 chemical-shift based assignments, quality = 0.349, support = 3.06, residual support = 29.4: O HN ASP- 28 - HB3 ASP- 28 3.56 +/- 0.24 99.848% * 96.3782% (0.35 3.06 29.37) = 99.999% kept HN ALA 91 - HB3 ASP- 28 22.65 +/- 5.92 0.067% * 0.8683% (0.48 0.02 0.02) = 0.001% HN HIS+ 8 - HB3 ASP- 28 20.88 +/- 5.64 0.026% * 0.5964% (0.33 0.02 0.02) = 0.000% HN LEU 9 - HB3 ASP- 28 19.68 +/- 5.22 0.017% * 0.8379% (0.46 0.02 0.02) = 0.000% HN VAL 99 - HB3 ASP- 28 17.52 +/- 3.14 0.017% * 0.5617% (0.31 0.02 0.02) = 0.000% HN ASN 89 - HB3 ASP- 28 26.42 +/- 7.01 0.011% * 0.2962% (0.16 0.02 0.02) = 0.000% HN ASN 76 - HB3 ASP- 28 20.06 +/- 4.05 0.010% * 0.2680% (0.15 0.02 0.02) = 0.000% HN GLY 114 - HB3 ASP- 28 30.40 +/-10.46 0.004% * 0.1933% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1380 (8.14, 4.36, 45.48 ppm): 10 chemical-shift based assignments, quality = 0.322, support = 2.81, residual support = 5.62: O HN GLY 26 - HA1 GLY 26 2.65 +/- 0.25 51.498% * 49.5565% (0.33 2.81 5.62) = 52.454% kept O HN GLY 26 - HA2 GLY 26 2.68 +/- 0.21 48.495% * 47.7007% (0.32 2.80 5.62) = 47.546% kept HE22 GLN 16 - HA1 GLY 26 20.08 +/- 3.59 0.003% * 0.1827% (0.17 0.02 0.02) = 0.000% HN SER 77 - HA1 GLY 26 25.56 +/- 6.14 0.001% * 0.7170% (0.67 0.02 0.02) = 0.000% HE22 GLN 16 - HA2 GLY 26 20.02 +/- 3.18 0.002% * 0.1766% (0.16 0.02 0.02) = 0.000% HN SER 77 - HA2 GLY 26 25.54 +/- 5.64 0.000% * 0.6932% (0.64 0.02 0.02) = 0.000% HN SER 41 - HA2 GLY 26 21.78 +/- 4.72 0.000% * 0.2522% (0.23 0.02 0.02) = 0.000% HN SER 88 - HA2 GLY 26 31.14 +/- 9.05 0.000% * 0.2262% (0.21 0.02 0.02) = 0.000% HN SER 41 - HA1 GLY 26 21.95 +/- 4.68 0.000% * 0.2609% (0.24 0.02 0.02) = 0.000% HN SER 88 - HA1 GLY 26 31.23 +/- 9.23 0.000% * 0.2340% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1381 (8.13, 3.53, 45.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1382 (5.98, 2.38, 45.39 ppm): 1 chemical-shift based assignment, quality = 0.317, support = 2.87, residual support = 29.4: O T HA ASP- 28 - HB3 ASP- 28 2.67 +/- 0.26 100.000% *100.0000% (0.32 10.00 2.87 29.37) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1383 (5.98, 2.13, 45.42 ppm): 1 chemical-shift based assignment, quality = 0.393, support = 3.0, residual support = 29.4: O T HA ASP- 28 - HB2 ASP- 28 2.65 +/- 0.31 100.000% *100.0000% (0.39 10.00 3.00 29.37) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1384 (4.55, 1.75, 45.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1385 (4.55, 1.35, 45.38 ppm): 8 chemical-shift based assignments, quality = 0.459, support = 4.56, residual support = 40.1: O HA LEU 17 - HB2 LEU 17 2.60 +/- 0.27 79.538% * 44.0678% (0.54 1.00 4.44 39.54) = 79.457% kept T HD3 PRO 52 - HB2 LEU 17 4.52 +/- 1.55 16.373% * 55.3370% (0.15 10.00 5.02 42.31) = 20.539% kept HA VAL 73 - HB2 LEU 17 6.63 +/- 1.94 3.955% * 0.0406% (0.11 1.00 0.02 6.62) = 0.004% HA LYS+ 72 - HB2 LEU 17 9.31 +/- 1.99 0.115% * 0.1389% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 10 - HB2 LEU 17 14.95 +/- 2.69 0.006% * 0.1297% (0.35 1.00 0.02 0.02) = 0.000% HA THR 79 - HB2 LEU 17 14.74 +/- 2.35 0.004% * 0.2054% (0.56 1.00 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 LEU 17 14.62 +/- 3.11 0.007% * 0.0453% (0.12 1.00 0.02 0.02) = 0.000% HA LEU 9 - HB2 LEU 17 17.74 +/- 2.83 0.002% * 0.0353% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1386 (4.36, 4.36, 45.30 ppm): 2 diagonal assignments: HA1 GLY 26 - HA1 GLY 26 (0.87) kept HA2 GLY 26 - HA2 GLY 26 (0.84) kept Peak 1387 (4.13, 4.13, 45.48 ppm): 1 diagonal assignment: HA2 GLY 71 - HA2 GLY 71 (0.30) kept Peak 1388 (3.84, 3.83, 45.44 ppm): 1 diagonal assignment: HA2 GLY 92 - HA2 GLY 92 (0.14) kept Peak 1389 (3.54, 4.36, 45.29 ppm): 4 chemical-shift based assignments, quality = 0.786, support = 0.02, residual support = 0.02: T HD3 PRO 52 - HA1 GLY 26 21.55 +/- 3.75 26.503% * 46.4176% (0.79 10.00 0.02 0.02) = 48.011% kept T HD3 PRO 52 - HA2 GLY 26 21.51 +/- 3.33 24.928% * 48.0109% (0.82 10.00 0.02 0.02) = 46.709% kept HA ILE 48 - HA2 GLY 26 21.95 +/- 4.07 24.247% * 2.8327% (0.48 1.00 0.02 0.02) = 2.681% kept HA ILE 48 - HA1 GLY 26 21.94 +/- 4.28 24.322% * 2.7387% (0.47 1.00 0.02 0.02) = 2.600% kept Distance limit 4.62 A violated in 20 structures by 12.26 A, eliminated. Peak unassigned. Peak 1390 (3.47, 3.46, 45.57 ppm): 1 diagonal assignment: HA1 GLY 71 - HA1 GLY 71 (0.53) kept Peak 1391 (2.38, 2.38, 45.42 ppm): 1 diagonal assignment: HB3 ASP- 28 - HB3 ASP- 28 (0.39) kept Peak 1392 (2.38, 2.13, 45.42 ppm): 4 chemical-shift based assignments, quality = 0.383, support = 2.74, residual support = 29.4: O T HB3 ASP- 28 - HB2 ASP- 28 1.75 +/- 0.00 99.998% * 99.2044% (0.38 10.00 2.74 29.37) = 100.000% kept T HD3 PRO 52 - HB2 ASP- 28 16.61 +/- 2.19 0.000% * 0.6702% (0.26 10.00 0.02 0.02) = 0.000% HG2 GLU- 18 - HB2 ASP- 28 11.56 +/- 1.51 0.002% * 0.0523% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 ASP- 28 22.64 +/- 4.60 0.000% * 0.0731% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1393 (2.13, 2.38, 45.41 ppm): 10 chemical-shift based assignments, quality = 0.4, support = 2.74, residual support = 29.4: O T HB2 ASP- 28 - HB3 ASP- 28 1.75 +/- 0.00 99.983% * 99.1259% (0.40 10.00 2.74 29.37) = 100.000% kept HG3 GLN 102 - HB3 ASP- 28 18.77 +/- 6.16 0.011% * 0.0897% (0.36 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HB3 ASP- 28 16.33 +/- 2.50 0.000% * 0.4420% (0.18 10.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 ASP- 28 18.78 +/- 4.81 0.001% * 0.0795% (0.32 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 ASP- 28 22.88 +/- 6.26 0.001% * 0.0687% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 28 17.13 +/- 4.89 0.003% * 0.0135% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 47 - HB3 ASP- 28 17.72 +/- 3.94 0.000% * 0.0991% (0.40 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HB3 ASP- 28 17.34 +/- 3.36 0.000% * 0.0278% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 ASP- 28 23.57 +/- 4.84 0.000% * 0.0309% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 ASP- 28 22.41 +/- 4.53 0.000% * 0.0229% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1394 (2.13, 2.13, 45.41 ppm): 1 diagonal assignment: HB2 ASP- 28 - HB2 ASP- 28 (0.39) kept Peak 1395 (1.75, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1396 (1.75, 1.36, 45.38 ppm): 8 chemical-shift based assignments, quality = 0.183, support = 4.23, residual support = 35.0: HD3 PRO 52 - HB2 LEU 17 4.52 +/- 1.55 50.326% * 60.1806% (0.13 5.02 42.31) = 82.670% kept HB VAL 94 - HB2 LEU 17 6.22 +/- 2.30 19.064% * 24.4242% (0.52 0.49 0.02) = 12.710% kept HB3 GLU- 50 - HB2 LEU 17 7.39 +/- 2.62 13.268% * 8.9203% (0.33 0.29 0.02) = 3.231% kept HB3 ARG+ 53 - HB2 LEU 17 7.51 +/- 1.75 12.280% * 4.0621% (0.16 0.26 0.02) = 1.362% kept HB ILE 48 - HB2 LEU 17 10.40 +/- 2.96 5.009% * 0.1933% (0.10 0.02 0.02) = 0.026% HB2 ARG+ 84 - HB2 LEU 17 16.55 +/- 2.22 0.018% * 0.9218% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 108 - HB2 LEU 17 18.16 +/- 3.04 0.026% * 0.3406% (0.18 0.02 0.02) = 0.000% HB2 HIS+ 7 - HB2 LEU 17 20.13 +/- 3.19 0.008% * 0.9573% (0.50 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.04 A, kept. Peak 1397 (1.59, 1.75, 45.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1398 (1.58, 1.36, 45.39 ppm): 14 chemical-shift based assignments, quality = 0.216, support = 5.36, residual support = 39.7: O HB3 LEU 17 - HB2 LEU 17 1.75 +/- 0.00 87.283% * 14.0398% (0.15 1.00 4.81 39.54) = 66.614% kept O HG LEU 17 - HB2 LEU 17 2.60 +/- 0.27 9.732% * 53.7654% (0.40 1.00 6.70 39.54) = 28.445% kept T HD3 PRO 52 - HB2 LEU 17 4.52 +/- 1.55 2.931% * 31.0125% (0.08 10.00 5.02 42.31) = 4.941% kept HB ILE 19 - HB2 LEU 17 8.44 +/- 1.48 0.049% * 0.1682% (0.42 1.00 0.02 0.91) = 0.000% HB2 PRO 31 - HB2 LEU 17 14.63 +/- 2.79 0.001% * 0.2059% (0.52 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 LEU 17 13.66 +/- 2.56 0.001% * 0.1822% (0.46 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB2 LEU 17 13.62 +/- 2.35 0.001% * 0.0788% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HB2 LEU 17 15.81 +/- 3.49 0.001% * 0.0584% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB2 LEU 17 18.71 +/- 2.70 0.000% * 0.1754% (0.44 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - HB2 LEU 17 18.00 +/- 3.36 0.000% * 0.0584% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HB2 LEU 17 18.38 +/- 2.40 0.000% * 0.1443% (0.36 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - HB2 LEU 17 15.42 +/- 1.96 0.000% * 0.0416% (0.10 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LEU 17 21.14 +/- 4.74 0.000% * 0.0368% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LEU 17 21.32 +/- 4.46 0.000% * 0.0324% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1399 (1.36, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1400 (1.36, 1.36, 45.38 ppm): 1 diagonal assignment: HB2 LEU 17 - HB2 LEU 17 (0.31) kept Peak 1401 (0.93, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1402 (0.93, 1.36, 45.37 ppm): 18 chemical-shift based assignments, quality = 0.539, support = 4.09, residual support = 36.4: O QD1 LEU 17 - HB2 LEU 17 2.72 +/- 0.41 76.351% * 52.5760% (0.56 4.13 39.54) = 87.184% kept HG LEU 74 - HB2 LEU 17 4.38 +/- 1.24 14.582% * 36.1477% (0.38 4.17 16.32) = 11.448% kept QG2 VAL 73 - HB2 LEU 17 5.67 +/- 1.94 6.660% * 9.4186% (0.49 0.84 6.62) = 1.362% kept HG12 ILE 68 - HB2 LEU 17 7.75 +/- 1.99 0.509% * 0.1415% (0.31 0.02 0.64) = 0.002% HG13 ILE 68 - HB2 LEU 17 6.82 +/- 1.89 0.880% * 0.0748% (0.16 0.02 0.64) = 0.001% QG2 VAL 99 - HB2 LEU 17 9.02 +/- 1.43 0.162% * 0.2333% (0.51 0.02 1.86) = 0.001% QG1 VAL 105 - HB2 LEU 17 9.91 +/- 2.52 0.104% * 0.2483% (0.55 0.02 0.02) = 0.001% QG1 VAL 47 - HB2 LEU 17 10.47 +/- 2.80 0.410% * 0.0471% (0.10 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 LEU 17 11.75 +/- 2.79 0.106% * 0.1631% (0.36 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 LEU 17 10.29 +/- 2.07 0.092% * 0.0599% (0.13 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 LEU 17 10.74 +/- 2.43 0.063% * 0.0415% (0.09 0.02 0.02) = 0.000% QD1 ILE 100 - HB2 LEU 17 10.87 +/- 1.76 0.043% * 0.0556% (0.12 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 LEU 17 12.33 +/- 1.36 0.016% * 0.1415% (0.31 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 LEU 17 14.90 +/- 1.90 0.006% * 0.1740% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB2 LEU 17 15.16 +/- 3.70 0.010% * 0.0748% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB2 LEU 17 18.14 +/- 2.90 0.003% * 0.1106% (0.24 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 LEU 17 18.62 +/- 3.12 0.001% * 0.0671% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 120 - HB2 LEU 17 42.97 +/- 9.75 0.000% * 0.2247% (0.49 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 1403 (0.84, 1.75, 45.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1404 (4.36, 3.53, 45.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1405 (3.91, 3.93, 45.15 ppm): 13 chemical-shift based assignments, quality = 0.108, support = 0.0199, residual support = 0.236: HD2 PRO 116 - HA1 GLY 114 4.74 +/- 0.85 99.762% * 1.1907% (0.11 1.00 0.02 0.24) = 99.309% kept HB3 CYS 121 - HA1 GLY 114 21.64 +/- 3.98 0.148% * 1.8244% (0.17 1.00 0.02 0.02) = 0.226% T HA LYS+ 44 - HA1 GLY 114 35.89 +/- 8.88 0.005% * 44.4845% (0.41 10.00 0.02 0.02) = 0.193% T HB THR 96 - HA1 GLY 114 30.29 +/- 5.60 0.005% * 28.1387% (0.26 10.00 0.02 0.02) = 0.113% HB2 SER 77 - HA1 GLY 114 27.15 +/- 6.09 0.009% * 5.3365% (0.49 1.00 0.02 0.02) = 0.038% HA VAL 122 - HA1 GLY 114 24.17 +/- 3.73 0.031% * 1.3336% (0.12 1.00 0.02 0.02) = 0.035% HA THR 96 - HA1 GLY 114 30.70 +/- 5.83 0.005% * 5.2424% (0.48 1.00 0.02 0.02) = 0.024% HD3 PRO 52 - HA1 GLY 114 28.98 +/- 5.26 0.006% * 3.5880% (0.33 1.00 0.02 0.02) = 0.018% HB3 SER 77 - HA1 GLY 114 27.20 +/- 5.61 0.008% * 2.5492% (0.23 1.00 0.02 0.02) = 0.016% HA LEU 74 - HA1 GLY 114 27.74 +/- 4.37 0.006% * 2.3978% (0.22 1.00 0.02 0.02) = 0.013% HA VAL 125 - HA1 GLY 114 32.66 +/- 5.41 0.007% * 0.9367% (0.09 1.00 0.02 0.02) = 0.005% HA ILE 48 - HA1 GLY 114 32.72 +/- 6.93 0.004% * 1.4905% (0.14 1.00 0.02 0.02) = 0.005% HD2 PRO 86 - HA1 GLY 114 34.93 +/- 7.67 0.004% * 1.4870% (0.14 1.00 0.02 0.02) = 0.005% Distance limit 2.77 A violated in 18 structures by 1.97 A, eliminated. Peak unassigned. Peak 1406 (3.91, 3.88, 45.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1407 (2.95, 4.29, 45.18 ppm): 6 chemical-shift based assignments, quality = 0.0568, support = 0.02, residual support = 0.02: HD3 PRO 52 - HA2 GLY 114 29.17 +/- 5.31 19.060% * 39.5700% (0.09 0.02 0.02) = 43.816% kept HA1 GLY 58 - HA2 GLY 114 31.75 +/- 7.88 14.636% * 24.3245% (0.05 0.02 0.02) = 20.683% kept HG3 MET 97 - HA2 GLY 114 30.78 +/- 6.92 21.714% * 11.4388% (0.03 0.02 0.02) = 14.429% kept HB2 PHE 21 - HA2 GLY 114 33.02 +/- 9.78 20.687% * 9.1595% (0.02 0.02 0.02) = 11.008% kept HE2 LYS+ 66 - HA2 GLY 114 32.08 +/- 7.41 16.256% * 6.3479% (0.01 0.02 0.02) = 5.995% kept HE3 LYS+ 60 - HA2 GLY 114 37.06 +/- 9.31 7.647% * 9.1595% (0.02 0.02 0.02) = 4.069% kept Distance limit 5.50 A violated in 20 structures by 16.06 A, eliminated. Peak unassigned. Peak 1408 (-0.01, 4.29, 45.18 ppm): 1 chemical-shift based assignment, quality = 0.0576, support = 0.02, residual support = 0.02: QG2 ILE 19 - HA2 GLY 114 26.28 +/- 7.40 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 20.78 A, eliminated. Peak unassigned. Peak 1409 (4.06, 4.02, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1410 (4.05, 4.10, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1412 (0.52, 4.30, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1418 (1.76, 3.16, 43.82 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 1419 (0.93, 3.17, 43.84 ppm): 54 chemical-shift based assignments, quality = 0.126, support = 6.88, residual support = 381.2: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 66.689% * 31.6238% (0.12 7.44 445.64) = 84.270% kept QD1 LEU 17 - HD3 PRO 52 4.02 +/- 0.73 11.210% * 26.9555% (0.17 4.51 42.31) = 12.074% kept QG2 VAL 73 - HD3 PRO 52 6.01 +/- 1.54 3.074% * 17.4239% (0.17 2.92 23.93) = 2.140% kept HG13 ILE 68 - HD3 PRO 52 4.84 +/- 0.65 2.821% * 8.0221% (0.06 3.53 39.80) = 0.904% HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 1.364% * 9.9445% (0.09 3.33 39.80) = 0.542% QD1 LEU 17 - HD2 ARG+ 53 7.43 +/- 2.21 3.068% * 0.1584% (0.23 0.02 0.02) = 0.019% QG2 VAL 62 - HD2 ARG+ 53 10.04 +/- 3.08 4.541% * 0.0929% (0.13 0.02 0.02) = 0.017% QG2 VAL 99 - HD2 ARG+ 53 9.33 +/- 2.87 1.408% * 0.1630% (0.23 0.02 0.02) = 0.009% HG LEU 74 - HD2 ARG+ 53 7.10 +/- 1.85 1.915% * 0.1127% (0.16 0.02 0.26) = 0.009% QG2 VAL 73 - HD2 ARG+ 53 8.73 +/- 2.04 0.970% * 0.1584% (0.23 0.02 0.02) = 0.006% HG13 ILE 68 - HD2 ARG+ 53 9.10 +/- 2.08 0.611% * 0.0602% (0.09 0.02 0.02) = 0.001% QG1 VAL 105 - HD3 PRO 52 10.18 +/- 1.92 0.159% * 0.1155% (0.16 0.02 0.02) = 0.001% HG2 LYS+ 78 - HD3 ARG+ 84 9.92 +/- 2.12 0.125% * 0.1297% (0.18 0.02 0.02) = 0.001% QG1 VAL 105 - HD2 ARG+ 53 10.61 +/- 3.49 0.105% * 0.1532% (0.22 0.02 0.02) = 0.001% HG12 ILE 68 - HD2 ARG+ 53 9.50 +/- 2.08 0.199% * 0.0792% (0.11 0.02 0.02) = 0.001% QG1 VAL 105 - HD3 ARG+ 84 14.16 +/- 4.13 0.045% * 0.3297% (0.47 0.02 0.02) = 0.001% QG2 VAL 73 - HD3 ARG+ 84 10.93 +/- 1.79 0.042% * 0.3409% (0.49 0.02 0.02) = 0.001% QG1 VAL 47 - HD2 ARG+ 53 11.70 +/- 3.66 0.351% * 0.0393% (0.06 0.02 0.02) = 0.001% QD1 LEU 67 - HD3 PRO 52 8.15 +/- 1.08 0.325% * 0.0370% (0.05 0.02 1.32) = 0.000% QG2 VAL 99 - HD3 PRO 52 8.75 +/- 1.18 0.096% * 0.1229% (0.18 0.02 0.02) = 0.000% QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.153% * 0.0701% (0.10 0.02 0.02) = 0.000% QG2 VAL 105 - HD3 PRO 52 11.12 +/- 2.06 0.275% * 0.0264% (0.04 0.02 0.02) = 0.000% QD1 LEU 17 - HD3 ARG+ 84 12.52 +/- 2.01 0.021% * 0.3409% (0.49 0.02 0.02) = 0.000% QG2 VAL 105 - HD2 ARG+ 53 11.38 +/- 3.52 0.112% * 0.0350% (0.05 0.02 0.02) = 0.000% QD1 ILE 100 - HD2 ARG+ 53 10.67 +/- 2.66 0.089% * 0.0395% (0.06 0.02 0.02) = 0.000% QG2 VAL 87 - HD3 ARG+ 84 10.29 +/- 1.05 0.028% * 0.1173% (0.17 0.02 0.02) = 0.000% QD1 LEU 67 - HD2 ARG+ 53 10.66 +/- 2.31 0.049% * 0.0491% (0.07 0.02 0.02) = 0.000% HG LEU 74 - HD3 ARG+ 84 14.48 +/- 2.11 0.008% * 0.2426% (0.35 0.02 0.02) = 0.000% QG2 VAL 99 - HD3 ARG+ 84 15.99 +/- 3.46 0.005% * 0.3509% (0.50 0.02 0.02) = 0.000% QG1 VAL 47 - HD3 PRO 52 9.92 +/- 2.18 0.049% * 0.0296% (0.04 0.02 0.14) = 0.000% QG2 VAL 105 - HD3 ARG+ 84 14.55 +/- 4.18 0.015% * 0.0752% (0.11 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 ARG+ 84 26.40 +/- 5.25 0.004% * 0.2152% (0.31 0.02 0.02) = 0.000% QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.023% * 0.0298% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD2 ARG+ 53 16.43 +/- 4.59 0.010% * 0.0602% (0.09 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 ARG+ 84 21.98 +/- 4.01 0.003% * 0.1704% (0.24 0.02 0.02) = 0.000% HG12 ILE 68 - HD3 ARG+ 84 16.63 +/- 2.09 0.002% * 0.1704% (0.24 0.02 0.02) = 0.000% QG2 ILE 29 - HD2 ARG+ 53 16.63 +/- 3.67 0.005% * 0.0792% (0.11 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.006% * 0.0597% (0.09 0.02 0.02) = 0.000% QG2 VAL 62 - HD3 ARG+ 84 19.80 +/- 3.53 0.002% * 0.2000% (0.29 0.02 0.02) = 0.000% QD1 ILE 100 - HD3 ARG+ 84 16.66 +/- 3.56 0.004% * 0.0851% (0.12 0.02 0.02) = 0.000% HG13 ILE 68 - HD3 ARG+ 84 16.86 +/- 2.36 0.002% * 0.1297% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD2 ARG+ 53 17.10 +/- 3.94 0.004% * 0.0602% (0.09 0.02 0.02) = 0.000% QD1 LEU 67 - HD3 ARG+ 84 18.18 +/- 2.94 0.002% * 0.1057% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD3 PRO 52 15.01 +/- 2.37 0.005% * 0.0454% (0.06 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 PRO 52 17.23 +/- 2.35 0.002% * 0.0754% (0.11 0.02 0.02) = 0.000% HG12 ILE 29 - HD2 ARG+ 53 20.05 +/- 4.26 0.001% * 0.1000% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 PRO 52 15.99 +/- 1.62 0.002% * 0.0454% (0.06 0.02 0.02) = 0.000% QG2 VAL 87 - HD3 PRO 52 18.28 +/- 1.93 0.002% * 0.0411% (0.06 0.02 0.02) = 0.000% QG1 VAL 47 - HD3 ARG+ 84 20.33 +/- 3.48 0.001% * 0.0846% (0.12 0.02 0.02) = 0.000% QG2 VAL 87 - HD2 ARG+ 53 20.53 +/- 3.01 0.001% * 0.0545% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 ARG+ 84 27.15 +/- 4.68 0.000% * 0.1297% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 120 - HD3 ARG+ 84 43.91 +/- 9.90 0.000% * 0.3409% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 120 - HD2 ARG+ 53 42.15 +/-10.96 0.000% * 0.1584% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 120 - HD3 PRO 52 43.42 +/-10.01 0.000% * 0.1194% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1423 (3.77, 3.77, 43.58 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 1432 (3.28, 3.28, 43.41 ppm): 2 diagonal assignments: HD3 ARG+ 53 - HD3 ARG+ 53 (0.76) kept HD3 PRO 52 - HD3 PRO 52 (0.23) kept Peak 1438 (3.14, 3.14, 43.59 ppm): 2 diagonal assignments: HD2 ARG+ 53 - HD2 ARG+ 53 (0.87) kept HD3 PRO 52 - HD3 PRO 52 (0.21) kept Peak 1442 (1.78, 3.28, 43.42 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1443 (0.75, 2.64, 43.40 ppm): 18 chemical-shift based assignments, quality = 0.0446, support = 6.86, residual support = 392.1: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 86.029% * 44.3722% (0.04 7.44 445.64) = 86.809% kept QD1 ILE 68 - HD3 PRO 52 4.81 +/- 1.25 11.952% * 48.3997% (0.10 3.03 39.80) = 13.155% kept HG3 LYS+ 66 - HA1 GLY 58 7.12 +/- 1.77 1.346% * 0.8990% (0.28 0.02 0.02) = 0.028% HG3 LYS+ 66 - HD3 PRO 52 7.44 +/- 0.94 0.457% * 0.5272% (0.16 0.02 0.17) = 0.005% HG3 LYS+ 44 - HA1 GLY 58 12.15 +/- 3.63 0.085% * 0.7526% (0.23 0.02 0.02) = 0.001% QD1 ILE 68 - HA1 GLY 58 10.07 +/- 1.68 0.052% * 0.5453% (0.17 0.02 0.02) = 0.001% HG12 ILE 100 - HD3 PRO 52 12.58 +/- 1.53 0.020% * 0.2499% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 44 - HD3 PRO 52 13.84 +/- 2.53 0.010% * 0.4414% (0.14 0.02 0.02) = 0.000% HG LEU 74 - HA1 GLY 58 12.55 +/- 1.30 0.017% * 0.2033% (0.06 0.02 0.02) = 0.000% QD1 LEU 9 - HD3 PRO 52 16.41 +/- 2.84 0.006% * 0.4414% (0.14 0.02 0.02) = 0.000% QG2 VAL 40 - HA1 GLY 58 15.96 +/- 3.24 0.008% * 0.3199% (0.10 0.02 0.02) = 0.000% QD2 LEU 9 - HD3 PRO 52 16.32 +/- 2.94 0.007% * 0.3198% (0.10 0.02 0.02) = 0.000% QD1 LEU 9 - HA1 GLY 58 21.65 +/- 4.88 0.003% * 0.7526% (0.23 0.02 0.02) = 0.000% HG12 ILE 100 - HA1 GLY 58 19.23 +/- 3.49 0.003% * 0.4261% (0.13 0.02 0.02) = 0.000% QD2 LEU 9 - HA1 GLY 58 21.84 +/- 4.25 0.001% * 0.5453% (0.17 0.02 0.02) = 0.000% QG2 VAL 40 - HD3 PRO 52 16.97 +/- 2.49 0.003% * 0.1876% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 120 - HA1 GLY 58 44.30 +/-12.41 0.000% * 0.3890% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 120 - HD3 PRO 52 42.87 +/- 9.40 0.000% * 0.2281% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1444 (0.74, 2.46, 43.39 ppm): 18 chemical-shift based assignments, quality = 0.0434, support = 6.69, residual support = 376.5: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 86.029% * 37.5482% (0.03 7.44 445.64) = 82.968% kept QD1 ILE 68 - HD3 PRO 52 4.81 +/- 1.25 11.952% * 55.3529% (0.11 3.03 39.80) = 16.993% kept HG3 LYS+ 66 - HA1 GLY 58 7.12 +/- 1.77 1.346% * 0.8864% (0.26 0.02 0.02) = 0.031% HG3 LYS+ 66 - HD3 PRO 52 7.44 +/- 0.94 0.457% * 0.5138% (0.15 0.02 0.17) = 0.006% HG3 LYS+ 44 - HA1 GLY 58 12.15 +/- 3.63 0.085% * 0.5200% (0.15 0.02 0.02) = 0.001% QD1 ILE 68 - HA1 GLY 58 10.07 +/- 1.68 0.052% * 0.6309% (0.19 0.02 0.02) = 0.001% QG2 VAL 40 - HA1 GLY 58 15.96 +/- 3.24 0.008% * 0.4118% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 44 - HD3 PRO 52 13.84 +/- 2.53 0.010% * 0.3014% (0.09 0.02 0.02) = 0.000% HG LEU 74 - HA1 GLY 58 12.55 +/- 1.30 0.017% * 0.1741% (0.05 0.02 0.02) = 0.000% HG12 ILE 100 - HD3 PRO 52 12.58 +/- 1.53 0.020% * 0.1480% (0.04 0.02 0.02) = 0.000% QD1 LEU 9 - HD3 PRO 52 16.41 +/- 2.84 0.006% * 0.4618% (0.14 0.02 0.02) = 0.000% QD2 LEU 9 - HD3 PRO 52 16.32 +/- 2.94 0.007% * 0.3657% (0.11 0.02 0.02) = 0.000% QD1 LEU 9 - HA1 GLY 58 21.65 +/- 4.88 0.003% * 0.7967% (0.24 0.02 0.02) = 0.000% QD2 LEU 9 - HA1 GLY 58 21.84 +/- 4.25 0.001% * 0.6309% (0.19 0.02 0.02) = 0.000% HG12 ILE 100 - HA1 GLY 58 19.23 +/- 3.49 0.003% * 0.2554% (0.08 0.02 0.02) = 0.000% QG2 VAL 40 - HD3 PRO 52 16.97 +/- 2.49 0.003% * 0.2387% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 120 - HA1 GLY 58 44.30 +/-12.41 0.000% * 0.4832% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 120 - HD3 PRO 52 42.87 +/- 9.40 0.000% * 0.2801% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1450 (9.04, 3.48, 42.73 ppm): 4 chemical-shift based assignments, quality = 0.444, support = 1.96, residual support = 4.89: O HN GLY 30 - HA1 GLY 30 2.65 +/- 0.23 99.990% * 97.8247% (0.44 1.96 4.89) = 100.000% kept HN THR 79 - HD3 PRO 52 13.54 +/- 1.45 0.007% * 0.5714% (0.25 0.02 0.02) = 0.000% HN GLY 30 - HD3 PRO 52 16.39 +/- 1.89 0.003% * 0.5322% (0.24 0.02 0.02) = 0.000% HN THR 79 - HA1 GLY 30 23.88 +/- 3.90 0.001% * 1.0716% (0.48 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1451 (8.25, 2.79, 42.86 ppm): 44 chemical-shift based assignments, quality = 0.218, support = 1.41, residual support = 6.86: O HN GLY 58 - HA1 GLY 58 2.43 +/- 0.20 65.570% * 16.6987% (0.22 1.42 6.88) = 66.817% kept O HN GLY 58 - HA2 GLY 58 2.75 +/- 0.23 32.588% * 16.5326% (0.22 1.41 6.88) = 32.878% kept HN GLN 16 - HD3 PRO 52 7.97 +/- 1.15 0.094% * 33.5318% (0.21 3.02 708.91) = 0.191% HN LEU 67 - HD3 PRO 52 7.67 +/- 0.81 0.079% * 16.7935% (0.16 1.99 1.32) = 0.081% HN SER 49 - HD3 PRO 52 8.97 +/- 0.73 0.029% * 6.1867% (0.09 1.31 0.02) = 0.011% HN LEU 67 - HA1 GLY 58 7.20 +/- 1.79 0.307% * 0.2929% (0.27 0.02 0.02) = 0.005% HN ASN 89 - HB2 LEU 90 5.71 +/- 0.75 0.727% * 0.1028% (0.10 0.02 0.54) = 0.005% HN THR 106 - HA2 GLY 58 17.71 +/- 5.60 0.108% * 0.4807% (0.45 0.02 0.02) = 0.003% HN GLN 16 - HB2 LEU 90 17.80 +/- 4.59 0.148% * 0.2668% (0.25 0.02 0.02) = 0.002% HN LEU 67 - HA2 GLY 58 8.06 +/- 2.03 0.118% * 0.2915% (0.27 0.02 0.02) = 0.002% HN THR 106 - HB2 LEU 90 20.03 +/- 6.85 0.074% * 0.3332% (0.31 0.02 0.02) = 0.002% HN SER 49 - HA1 GLY 58 10.17 +/- 2.55 0.058% * 0.1647% (0.15 0.02 0.02) = 0.001% HN THR 106 - HA1 GLY 58 17.40 +/- 5.01 0.019% * 0.4829% (0.45 0.02 0.02) = 0.001% HN SER 49 - HA2 GLY 58 10.87 +/- 2.91 0.030% * 0.1640% (0.15 0.02 0.02) = 0.000% HN GLU- 12 - HB2 LEU 90 20.12 +/- 6.39 0.018% * 0.2420% (0.23 0.02 0.02) = 0.000% HN THR 106 - HD3 PRO 52 12.99 +/- 1.88 0.005% * 0.2777% (0.26 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 LEU 90 14.37 +/- 3.35 0.006% * 0.2021% (0.19 0.02 0.02) = 0.000% HN GLY 58 - HD3 PRO 52 11.05 +/- 1.01 0.008% * 0.1352% (0.13 0.02 0.02) = 0.000% HN LEU 67 - HB2 LEU 90 15.38 +/- 3.89 0.005% * 0.2021% (0.19 0.02 0.02) = 0.000% HN GLU- 12 - HD3 PRO 52 13.29 +/- 1.30 0.003% * 0.2017% (0.19 0.02 0.02) = 0.000% HN GLN 16 - HA1 GLY 58 16.88 +/- 2.28 0.001% * 0.3867% (0.36 0.02 0.02) = 0.000% HN GLN 16 - HA2 GLY 58 17.37 +/- 2.51 0.001% * 0.3849% (0.36 0.02 0.02) = 0.000% HN GLY 58 - HB2 LEU 90 18.94 +/- 4.74 0.002% * 0.1622% (0.15 0.02 0.02) = 0.000% HN LYS+ 81 - HD3 PRO 52 15.36 +/- 1.48 0.001% * 0.1684% (0.16 0.02 0.02) = 0.000% HN LYS+ 81 - HA2 GLY 58 22.69 +/- 4.22 0.000% * 0.2915% (0.27 0.02 0.02) = 0.000% HN ASP- 115 - HA2 GLY 58 33.14 +/- 8.35 0.000% * 0.4764% (0.44 0.02 0.02) = 0.000% HN HIS+ 7 - HB2 LEU 90 26.58 +/- 6.86 0.000% * 0.2289% (0.21 0.02 0.02) = 0.000% HN SER 49 - HB2 LEU 90 18.41 +/- 3.97 0.001% * 0.1137% (0.11 0.02 0.02) = 0.000% HN GLU- 12 - HA1 GLY 58 21.13 +/- 2.94 0.000% * 0.3506% (0.33 0.02 0.02) = 0.000% HN ASP- 115 - HA1 GLY 58 33.00 +/- 8.06 0.000% * 0.4786% (0.45 0.02 0.02) = 0.000% HN LYS+ 81 - HA1 GLY 58 22.37 +/- 3.62 0.000% * 0.2929% (0.27 0.02 0.02) = 0.000% HN GLU- 12 - HA2 GLY 58 21.59 +/- 3.30 0.000% * 0.3490% (0.33 0.02 0.02) = 0.000% HN MET 118 - HA2 GLY 58 38.77 +/-10.27 0.000% * 0.2721% (0.25 0.02 0.02) = 0.000% HN ASN 89 - HD3 PRO 52 17.92 +/- 1.90 0.000% * 0.0857% (0.08 0.02 0.02) = 0.000% HN HIS+ 7 - HD3 PRO 52 21.58 +/- 2.88 0.000% * 0.1908% (0.18 0.02 0.02) = 0.000% HN ASN 89 - HA1 GLY 58 22.49 +/- 4.34 0.000% * 0.1490% (0.14 0.02 0.02) = 0.000% HN ASN 89 - HA2 GLY 58 22.85 +/- 4.30 0.000% * 0.1484% (0.14 0.02 0.02) = 0.000% HN MET 118 - HA1 GLY 58 38.68 +/- 9.93 0.000% * 0.2734% (0.25 0.02 0.02) = 0.000% HN HIS+ 7 - HA1 GLY 58 27.52 +/- 3.99 0.000% * 0.3317% (0.31 0.02 0.02) = 0.000% HN HIS+ 7 - HA2 GLY 58 27.82 +/- 4.12 0.000% * 0.3302% (0.31 0.02 0.02) = 0.000% HN ASP- 115 - HD3 PRO 52 30.53 +/- 5.31 0.000% * 0.2752% (0.26 0.02 0.02) = 0.000% HN ASP- 115 - HB2 LEU 90 36.66 +/- 6.34 0.000% * 0.3303% (0.31 0.02 0.02) = 0.000% HN MET 118 - HD3 PRO 52 36.66 +/- 7.22 0.000% * 0.1572% (0.15 0.02 0.02) = 0.000% HN MET 118 - HB2 LEU 90 42.16 +/- 8.42 0.000% * 0.1887% (0.18 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1452 (8.25, 2.22, 42.86 ppm): 22 chemical-shift based assignments, quality = 0.101, support = 1.41, residual support = 6.84: O HN GLY 58 - HA1 GLY 58 2.43 +/- 0.20 98.877% * 18.4826% (0.10 1.42 6.88) = 99.442% kept HN GLN 16 - HD3 PRO 52 7.97 +/- 1.15 0.145% * 40.8151% (0.11 3.02 708.91) = 0.322% HN LEU 67 - HD3 PRO 52 7.67 +/- 0.81 0.140% * 25.5280% (0.10 1.99 1.32) = 0.195% HN SER 49 - HD3 PRO 52 8.97 +/- 0.73 0.050% * 10.0082% (0.06 1.31 0.02) = 0.027% HN LEU 67 - HA1 GLY 58 7.20 +/- 1.79 0.578% * 0.3156% (0.12 0.02 0.02) = 0.010% HN THR 106 - HA1 GLY 58 17.40 +/- 5.01 0.078% * 0.4554% (0.18 0.02 0.02) = 0.002% HN SER 49 - HA1 GLY 58 10.17 +/- 2.55 0.090% * 0.1889% (0.07 0.02 0.02) = 0.001% HN THR 106 - HD3 PRO 52 12.99 +/- 1.88 0.014% * 0.3694% (0.14 0.02 0.02) = 0.000% HN GLY 58 - HD3 PRO 52 11.05 +/- 1.01 0.016% * 0.2110% (0.08 0.02 0.02) = 0.000% HN GLU- 12 - HD3 PRO 52 13.29 +/- 1.30 0.005% * 0.2985% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - HD3 PRO 52 15.36 +/- 1.48 0.002% * 0.2560% (0.10 0.02 0.02) = 0.000% HN GLN 16 - HA1 GLY 58 16.88 +/- 2.28 0.001% * 0.3337% (0.13 0.02 0.02) = 0.000% HN LYS+ 81 - HA1 GLY 58 22.37 +/- 3.62 0.000% * 0.3156% (0.12 0.02 0.02) = 0.000% HN GLU- 12 - HA1 GLY 58 21.13 +/- 2.94 0.000% * 0.3679% (0.14 0.02 0.02) = 0.000% HN HIS+ 7 - HD3 PRO 52 21.58 +/- 2.88 0.001% * 0.2261% (0.09 0.02 0.02) = 0.000% HN ASP- 115 - HA1 GLY 58 33.00 +/- 8.06 0.000% * 0.4435% (0.17 0.02 0.02) = 0.000% HN ASN 89 - HD3 PRO 52 17.92 +/- 1.90 0.001% * 0.0929% (0.04 0.02 0.02) = 0.000% HN MET 118 - HA1 GLY 58 38.68 +/- 9.93 0.000% * 0.2973% (0.12 0.02 0.02) = 0.000% HN ASN 89 - HA1 GLY 58 22.49 +/- 4.34 0.000% * 0.1146% (0.04 0.02 0.02) = 0.000% HN HIS+ 7 - HA1 GLY 58 27.52 +/- 3.99 0.000% * 0.2787% (0.11 0.02 0.02) = 0.000% HN ASP- 115 - HD3 PRO 52 30.53 +/- 5.31 0.000% * 0.3597% (0.14 0.02 0.02) = 0.000% HN MET 118 - HD3 PRO 52 36.66 +/- 7.22 0.000% * 0.2411% (0.09 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1453 (7.34, 3.16, 42.67 ppm): 54 chemical-shift based assignments, quality = 0.261, support = 5.83, residual support = 324.1: O QD PHE 34 - HB3 PHE 34 2.42 +/- 0.16 74.006% * 19.1376% (0.23 3.94 40.23) = 55.607% kept HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 19.903% * 54.3510% (0.30 8.48 708.91) = 42.473% kept QE PHE 34 - HB3 PHE 34 4.46 +/- 0.04 1.986% * 20.1994% (0.41 2.31 40.23) = 1.575% kept HE ARG+ 53 - HD3 PRO 52 5.54 +/- 1.12 2.351% * 3.6660% (0.05 3.56 48.36) = 0.338% HZ PHE 34 - HB3 PHE 34 5.84 +/- 0.00 0.402% * 0.1748% (0.41 0.02 40.23) = 0.003% HZ2 TRP 51 - HE3 LYS+ 72 13.78 +/- 4.86 0.697% * 0.0870% (0.20 0.02 0.02) = 0.002% HZ2 TRP 51 - HD3 PRO 52 6.96 +/- 0.97 0.220% * 0.1261% (0.30 0.02 37.40) = 0.001% HN ARG+ 84 - HE3 LYS+ 72 12.65 +/- 4.84 0.073% * 0.0345% (0.08 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 81 7.77 +/- 1.17 0.104% * 0.0225% (0.05 0.02 4.22) = 0.000% HE22 GLN 102 - HE3 LYS+ 72 15.38 +/- 4.16 0.118% * 0.0182% (0.04 0.02 0.02) = 0.000% HE21 GLN 16 - HE3 LYS+ 72 12.21 +/- 2.41 0.015% * 0.0885% (0.21 0.02 0.02) = 0.000% QE PHE 34 - HD3 PRO 52 12.24 +/- 1.70 0.008% * 0.1261% (0.30 0.02 0.02) = 0.000% HN VAL 47 - HB3 PHE 34 11.70 +/- 1.72 0.011% * 0.0829% (0.19 0.02 0.02) = 0.000% HZ PHE 34 - HD3 PRO 52 13.30 +/- 2.36 0.006% * 0.1261% (0.30 0.02 0.02) = 0.000% HE22 GLN 102 - HD3 PRO 52 11.26 +/- 1.78 0.024% * 0.0264% (0.06 0.02 0.02) = 0.000% HE ARG+ 53 - HE3 LYS+ 72 13.33 +/- 3.98 0.037% * 0.0142% (0.03 0.02 0.02) = 0.000% HN VAL 47 - HD3 PRO 52 11.91 +/- 1.18 0.007% * 0.0598% (0.14 0.02 0.14) = 0.000% QD PHE 34 - HD3 PRO 52 13.49 +/- 1.34 0.004% * 0.0701% (0.16 0.02 0.02) = 0.000% HE21 GLN 16 - HB3 PHE 34 16.35 +/- 2.25 0.001% * 0.1778% (0.42 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 72 17.72 +/- 3.94 0.002% * 0.0870% (0.20 0.02 0.02) = 0.000% HE22 GLN 102 - HE3 LYS+ 108 14.46 +/- 3.96 0.011% * 0.0111% (0.03 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 PHE 34 18.13 +/- 2.98 0.001% * 0.1748% (0.41 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 72 19.43 +/- 4.40 0.001% * 0.0870% (0.20 0.02 0.02) = 0.000% HN ARG+ 84 - HD3 PRO 52 14.76 +/- 1.32 0.002% * 0.0500% (0.12 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 72 19.00 +/- 3.98 0.002% * 0.0412% (0.10 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 72 18.99 +/- 4.05 0.001% * 0.0484% (0.11 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 108 19.09 +/- 3.80 0.001% * 0.0532% (0.12 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 81 20.08 +/- 4.31 0.001% * 0.0567% (0.13 0.02 0.02) = 0.000% HE21 GLN 16 - HE3 LYS+ 81 19.34 +/- 2.48 0.001% * 0.0577% (0.14 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 108 23.43 +/- 6.61 0.001% * 0.0532% (0.12 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 PHE 34 22.30 +/- 4.37 0.001% * 0.0366% (0.09 0.02 0.02) = 0.000% HE21 GLN 16 - HE3 LYS+ 108 19.46 +/- 2.82 0.000% * 0.0541% (0.13 0.02 0.02) = 0.000% HE ARG+ 53 - HB3 PHE 34 18.37 +/- 2.84 0.001% * 0.0285% (0.07 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 108 21.67 +/- 5.98 0.001% * 0.0211% (0.05 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 108 24.40 +/- 6.87 0.001% * 0.0296% (0.07 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 108 26.07 +/- 7.07 0.000% * 0.0532% (0.12 0.02 0.02) = 0.000% HE ARG+ 53 - HE3 LYS+ 108 19.07 +/- 3.42 0.001% * 0.0087% (0.02 0.02 0.02) = 0.000% HE22 GLN 102 - HE3 LYS+ 81 21.09 +/- 3.86 0.000% * 0.0119% (0.03 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 81 25.24 +/- 2.90 0.000% * 0.0567% (0.13 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 PHE 34 26.72 +/- 3.07 0.000% * 0.0694% (0.16 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 81 27.80 +/- 3.45 0.000% * 0.0567% (0.13 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 108 26.43 +/- 5.14 0.000% * 0.0252% (0.06 0.02 0.02) = 0.000% HE ARG+ 53 - HE3 LYS+ 81 21.73 +/- 3.83 0.000% * 0.0093% (0.02 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 81 26.49 +/- 2.77 0.000% * 0.0315% (0.07 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 81 27.23 +/- 4.68 0.000% * 0.0269% (0.06 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 117 36.53 +/-11.16 0.000% * 0.0295% (0.07 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 117 37.14 +/-11.90 0.000% * 0.0164% (0.04 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 117 40.76 +/-12.17 0.000% * 0.0295% (0.07 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 117 36.83 +/- 7.71 0.000% * 0.0295% (0.07 0.02 0.02) = 0.000% HE21 GLN 16 - HE3 LYS+ 117 37.54 +/- 7.79 0.000% * 0.0300% (0.07 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 117 42.76 +/-11.08 0.000% * 0.0140% (0.03 0.02 0.02) = 0.000% HE22 GLN 102 - HE3 LYS+ 117 32.85 +/- 6.73 0.000% * 0.0062% (0.01 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 117 38.52 +/- 6.33 0.000% * 0.0117% (0.03 0.02 0.02) = 0.000% HE ARG+ 53 - HE3 LYS+ 117 37.10 +/- 8.40 0.000% * 0.0048% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1454 (7.33, 2.60, 42.79 ppm): 21 chemical-shift based assignments, quality = 0.482, support = 4.82, residual support = 171.8: O QD PHE 34 - HB2 PHE 34 2.46 +/- 0.13 75.374% * 36.5873% (0.54 3.96 40.23) = 78.554% kept HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 21.444% * 32.2161% (0.22 8.48 708.91) = 19.679% kept QE PHE 34 - HB2 PHE 34 4.47 +/- 0.03 2.125% * 29.1149% (0.74 2.29 40.23) = 1.763% kept HZ PHE 34 - HB2 PHE 34 5.84 +/- 0.00 0.432% * 0.2544% (0.74 0.02 40.23) = 0.003% HZ2 TRP 51 - HA1 GLY 58 13.79 +/- 3.78 0.343% * 0.1066% (0.31 0.02 0.02) = 0.001% HZ2 TRP 51 - HD3 PRO 52 6.96 +/- 0.97 0.201% * 0.0795% (0.23 0.02 37.40) = 0.000% HN VAL 47 - HB2 PHE 34 11.64 +/- 1.99 0.018% * 0.1646% (0.48 0.02 0.02) = 0.000% HN VAL 47 - HA1 GLY 58 11.65 +/- 2.93 0.023% * 0.0690% (0.20 0.02 0.02) = 0.000% QE PHE 34 - HD3 PRO 52 12.24 +/- 1.70 0.007% * 0.0795% (0.23 0.02 0.02) = 0.000% HN VAL 47 - HD3 PRO 52 11.91 +/- 1.18 0.009% * 0.0514% (0.15 0.02 0.14) = 0.000% HZ PHE 34 - HD3 PRO 52 13.30 +/- 2.36 0.005% * 0.0795% (0.23 0.02 0.02) = 0.000% HE21 GLN 16 - HB2 PHE 34 16.31 +/- 1.88 0.001% * 0.2433% (0.71 0.02 0.02) = 0.000% HE21 GLN 16 - HA1 GLY 58 13.65 +/- 1.39 0.003% * 0.1020% (0.30 0.02 0.02) = 0.000% QE PHE 34 - HA1 GLY 58 15.49 +/- 3.25 0.003% * 0.1066% (0.31 0.02 0.02) = 0.000% HZ PHE 34 - HA1 GLY 58 17.19 +/- 3.84 0.002% * 0.1066% (0.31 0.02 0.02) = 0.000% HZ2 TRP 51 - HB2 PHE 34 17.91 +/- 2.93 0.001% * 0.2544% (0.74 0.02 0.02) = 0.000% QD PHE 34 - HD3 PRO 52 13.49 +/- 1.34 0.003% * 0.0577% (0.17 0.02 0.02) = 0.000% QD PHE 34 - HA1 GLY 58 16.20 +/- 3.03 0.002% * 0.0774% (0.23 0.02 0.02) = 0.000% HN ARG+ 84 - HD3 PRO 52 14.76 +/- 1.32 0.002% * 0.0450% (0.13 0.02 0.02) = 0.000% HN ARG+ 84 - HA1 GLY 58 21.51 +/- 3.37 0.000% * 0.0604% (0.18 0.02 0.02) = 0.000% HN ARG+ 84 - HB2 PHE 34 26.76 +/- 2.67 0.000% * 0.1440% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1455 (4.98, 3.48, 42.75 ppm): 4 chemical-shift based assignments, quality = 0.137, support = 3.36, residual support = 39.8: HA ILE 68 - HD3 PRO 52 5.09 +/- 0.51 99.084% * 98.1969% (0.14 3.36 39.80) = 99.995% kept HA PHE 34 - HA1 GLY 30 12.41 +/- 0.70 0.617% * 0.3894% (0.09 0.02 0.02) = 0.002% HA ILE 68 - HA1 GLY 30 16.49 +/- 3.38 0.195% * 1.2283% (0.29 0.02 0.02) = 0.002% HA PHE 34 - HD3 PRO 52 16.85 +/- 1.56 0.104% * 0.1854% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 1456 (4.73, 3.48, 42.75 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1458 (3.17, 2.60, 42.85 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.23) kept HA1 GLY 58 - HA1 GLY 58 (0.10) kept Peak 1459 (2.80, 2.22, 42.87 ppm): 2 diagonal assignments: HA1 GLY 58 - HA1 GLY 58 (0.17) kept HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 1461 (2.60, 2.43, 42.85 ppm): 2 diagonal assignments: HA1 GLY 58 - HA1 GLY 58 (0.36) kept HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 1464 (2.44, 2.59, 42.78 ppm): 2 diagonal assignments: HA1 GLY 58 - HA1 GLY 58 (0.23) kept HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 1466 (2.22, 2.79, 42.91 ppm): 2 diagonal assignments: HA1 GLY 58 - HA1 GLY 58 (0.21) kept HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 1467 (2.23, 2.22, 42.86 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.07) kept HA1 GLY 58 - HA1 GLY 58 (0.07) kept Peak 1469 (1.85, 2.23, 42.87 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 1470 (1.80, 2.79, 42.90 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 1472 (8.30, 1.56, 42.51 ppm): 24 chemical-shift based assignments, quality = 0.708, support = 2.63, residual support = 12.0: HN ALA 91 - HB3 LEU 90 3.65 +/- 0.41 30.813% * 66.3237% (0.93 2.75 16.25) = 51.775% kept O HN LEU 9 - HB3 LEU 9 3.13 +/- 0.64 63.215% * 30.0968% (0.47 2.49 7.47) = 48.200% kept HN ASN 89 - HB3 LEU 90 5.84 +/- 1.04 3.362% * 0.1643% (0.32 0.02 0.54) = 0.014% HN HIS+ 8 - HB3 LEU 9 6.14 +/- 0.76 1.860% * 0.1722% (0.33 0.02 5.64) = 0.008% HN ASN 76 - HD3 PRO 52 9.41 +/- 1.37 0.154% * 0.1979% (0.01 0.53 0.02) = 0.001% HN ALA 91 - HB3 LEU 9 23.83 +/- 6.74 0.110% * 0.2507% (0.48 0.02 0.02) = 0.001% HN ASN 89 - HB3 LEU 9 26.94 +/- 7.71 0.176% * 0.0855% (0.17 0.02 0.02) = 0.000% HN VAL 99 - HD3 PRO 52 8.88 +/- 1.18 0.214% * 0.0676% (0.03 0.09 0.02) = 0.000% HN ALA 91 - HD3 PRO 52 12.92 +/- 1.85 0.023% * 0.3798% (0.05 0.31 0.02) = 0.000% HN ASN 76 - HB3 LEU 90 15.23 +/- 4.41 0.030% * 0.1487% (0.29 0.02 0.02) = 0.000% HN VAL 99 - HB3 LEU 9 16.21 +/- 5.66 0.016% * 0.1621% (0.31 0.02 0.02) = 0.000% HN LEU 9 - HB3 LEU 90 24.77 +/- 6.72 0.004% * 0.4649% (0.90 0.02 0.02) = 0.000% HN ASP- 28 - HB3 LEU 90 25.97 +/- 7.37 0.003% * 0.3498% (0.68 0.02 0.02) = 0.000% HN HIS+ 8 - HB3 LEU 90 25.51 +/- 6.90 0.002% * 0.3309% (0.64 0.02 0.02) = 0.000% HN VAL 99 - HB3 LEU 90 19.82 +/- 2.79 0.001% * 0.3116% (0.60 0.02 0.02) = 0.000% HN ASN 76 - HB3 LEU 9 19.70 +/- 5.16 0.004% * 0.0774% (0.15 0.02 0.02) = 0.000% HN ASP- 28 - HB3 LEU 9 21.99 +/- 4.90 0.002% * 0.1820% (0.35 0.02 0.02) = 0.000% HN GLY 114 - HB3 LEU 9 29.72 +/-11.84 0.002% * 0.0558% (0.11 0.02 0.02) = 0.000% HN LEU 9 - HD3 PRO 52 18.88 +/- 2.70 0.003% * 0.0233% (0.05 0.02 0.02) = 0.000% HN ASP- 28 - HD3 PRO 52 18.88 +/- 2.84 0.003% * 0.0175% (0.03 0.02 0.02) = 0.000% HN HIS+ 8 - HD3 PRO 52 19.97 +/- 3.05 0.002% * 0.0166% (0.03 0.02 0.02) = 0.000% HN ASN 89 - HD3 PRO 52 17.92 +/- 1.90 0.002% * 0.0082% (0.02 0.02 0.02) = 0.000% HN GLY 114 - HB3 LEU 90 34.95 +/- 6.00 0.000% * 0.1072% (0.21 0.02 0.02) = 0.000% HN GLY 114 - HD3 PRO 52 28.54 +/- 5.30 0.000% * 0.0054% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1473 (4.30, 1.62, 42.50 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 1474 (4.29, 1.56, 42.49 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 1480 (3.13, 3.12, 42.46 ppm): 5 diagonal assignments: HE3 LYS+ 108 - HE3 LYS+ 108 (0.93) kept HE3 LYS+ 81 - HE3 LYS+ 81 (0.93) kept HE3 LYS+ 117 - HE3 LYS+ 117 (0.81) kept HE3 LYS+ 72 - HE3 LYS+ 72 (0.78) kept HD3 PRO 52 - HD3 PRO 52 (0.34) kept Peak 1486 (2.99, 2.98, 42.50 ppm): 5 diagonal assignments: HE3 LYS+ 113 - HE3 LYS+ 113 (0.68) kept HE2 LYS+ 117 - HE2 LYS+ 117 (0.56) kept HG3 GLU- 18 - HG3 GLU- 18 (0.51) kept HE2 LYS+ 66 - HE2 LYS+ 66 (0.49) kept HD3 PRO 52 - HD3 PRO 52 (0.31) kept Peak 1488 (2.90, 1.57, 42.39 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1496 (2.44, 2.43, 42.69 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.14) kept Peak 1499 (1.82, 3.12, 42.45 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 1500 (1.80, 2.92, 42.39 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 1503 (1.58, 2.90, 42.39 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1506 (1.56, 1.55, 42.48 ppm): 3 diagonal assignments: HB3 LEU 90 - HB3 LEU 90 (0.90) kept HB3 LEU 9 - HB3 LEU 9 (0.39) kept HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 1508 (1.49, 3.13, 42.43 ppm): 40 chemical-shift based assignments, quality = 0.246, support = 3.89, residual support = 86.4: O T HG3 PRO 52 - HD3 PRO 52 2.51 +/- 0.28 30.350% * 43.6677% (0.27 10.00 3.89 13.08) = 59.104% kept O T HG3 LYS+ 72 - HE3 LYS+ 72 3.12 +/- 0.63 15.230% * 28.3660% (0.28 10.00 1.28 19.88) = 19.265% kept T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 29.762% * 12.4444% (0.08 10.00 7.44 445.64) = 16.517% kept HB2 LYS+ 72 - HE3 LYS+ 72 3.86 +/- 0.88 9.080% * 8.0719% (0.36 1.00 2.81 19.88) = 3.268% kept O HD3 LYS+ 108 - HE3 LYS+ 108 2.93 +/- 0.15 12.873% * 3.1903% (0.40 1.00 1.00 30.21) = 1.831% kept QB ALA 70 - HE3 LYS+ 72 6.91 +/- 2.09 2.379% * 0.1117% (0.70 1.00 0.02 0.31) = 0.012% T HG3 LYS+ 72 - HD3 PRO 52 9.47 +/- 2.33 0.103% * 0.2047% (0.13 10.00 0.02 0.02) = 0.001% T QB ALA 70 - HD3 PRO 52 8.90 +/- 1.36 0.036% * 0.5159% (0.32 10.00 0.02 0.02) = 0.001% HG3 PRO 52 - HE3 LYS+ 72 10.53 +/- 2.16 0.032% * 0.0945% (0.59 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HD3 PRO 52 8.81 +/- 1.83 0.054% * 0.0265% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE3 LYS+ 81 21.73 +/- 7.21 0.024% * 0.0589% (0.37 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 52 8.14 +/- 1.14 0.048% * 0.0224% (0.14 1.00 0.02 1.32) = 0.000% QB ALA 70 - HE3 LYS+ 108 19.60 +/- 5.16 0.006% * 0.1468% (0.92 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 72 - HE3 LYS+ 108 20.00 +/- 5.46 0.001% * 0.5825% (0.36 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 72 - HE3 LYS+ 81 17.47 +/- 4.48 0.001% * 0.5376% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 72 9.88 +/- 1.57 0.014% * 0.0269% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 72 13.56 +/- 2.91 0.003% * 0.0485% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 70 - HE3 LYS+ 81 17.90 +/- 4.14 0.001% * 0.1355% (0.85 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HE3 LYS+ 81 17.34 +/- 3.79 0.001% * 0.0697% (0.44 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE3 LYS+ 72 19.65 +/- 5.10 0.001% * 0.0485% (0.30 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HE3 LYS+ 81 19.12 +/- 2.63 0.000% * 0.1147% (0.72 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HE3 LYS+ 108 20.21 +/- 4.82 0.000% * 0.0755% (0.47 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 108 28.82 +/- 7.05 0.001% * 0.0239% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HE3 LYS+ 108 19.76 +/- 3.12 0.000% * 0.1243% (0.78 1.00 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 81 17.55 +/- 1.98 0.000% * 0.0327% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 43 - HD3 PRO 52 15.11 +/- 1.78 0.001% * 0.0084% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 108 18.99 +/- 2.63 0.000% * 0.0354% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HD3 PRO 52 18.95 +/- 2.83 0.000% * 0.0224% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 81 23.83 +/- 3.48 0.000% * 0.0589% (0.37 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE3 LYS+ 117 26.39 +/- 4.35 0.000% * 0.0588% (0.37 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 108 25.05 +/- 3.19 0.000% * 0.0638% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 72 21.67 +/- 3.76 0.000% * 0.0182% (0.11 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 72 - HE3 LYS+ 117 37.56 +/- 5.75 0.000% * 0.5368% (0.34 10.00 0.02 0.02) = 0.000% QB ALA 70 - HE3 LYS+ 117 33.78 +/- 6.16 0.000% * 0.1353% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HE3 LYS+ 117 37.90 +/- 6.36 0.000% * 0.1145% (0.71 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 81 29.51 +/- 5.25 0.000% * 0.0221% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 117 42.34 +/- 8.36 0.000% * 0.0588% (0.37 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HE3 LYS+ 117 37.85 +/- 5.63 0.000% * 0.0696% (0.43 1.00 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 117 43.70 +/-12.66 0.000% * 0.0221% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 117 37.41 +/- 5.90 0.000% * 0.0326% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 1510 (1.36, 2.90, 42.39 ppm): 22 chemical-shift based assignments, quality = 0.172, support = 7.15, residual support = 397.0: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 80.190% * 60.7536% (0.18 7.44 445.64) = 87.946% kept HB2 LEU 17 - HD3 PRO 52 4.52 +/- 1.55 19.409% * 34.3969% (0.15 5.02 42.31) = 12.052% kept QB ALA 91 - HD3 PRO 52 10.11 +/- 1.61 0.143% * 0.3047% (0.33 0.02 0.02) = 0.001% QB ALA 91 - HE3 LYS+ 60 18.01 +/- 5.97 0.097% * 0.4326% (0.46 0.02 0.02) = 0.001% HG13 ILE 19 - HD3 PRO 52 10.65 +/- 1.74 0.051% * 0.2889% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 20 - HD3 PRO 52 12.39 +/- 1.78 0.024% * 0.2218% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 20 - HD3 PRO 52 13.32 +/- 2.05 0.020% * 0.2218% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 20 - HD3 PRO 52 12.38 +/- 1.66 0.022% * 0.1256% (0.13 0.02 0.02) = 0.000% QB ALA 11 - HD3 PRO 52 11.83 +/- 1.59 0.030% * 0.0849% (0.09 0.02 0.02) = 0.000% QG2 THR 39 - HE3 LYS+ 60 17.04 +/- 4.62 0.006% * 0.2111% (0.23 0.02 0.02) = 0.000% HG13 ILE 19 - HE3 LYS+ 60 22.01 +/- 3.59 0.001% * 0.4102% (0.44 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 60 18.80 +/- 2.60 0.001% * 0.2318% (0.25 0.02 0.02) = 0.000% HG3 ARG+ 22 - HD3 PRO 52 19.83 +/- 2.16 0.001% * 0.2947% (0.32 0.02 0.02) = 0.000% QG2 THR 39 - HD3 PRO 52 17.37 +/- 1.44 0.002% * 0.1487% (0.16 0.02 0.02) = 0.000% HB2 LEU 17 - HE3 LYS+ 60 19.89 +/- 2.93 0.001% * 0.1944% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 20 - HE3 LYS+ 60 23.77 +/- 5.05 0.000% * 0.3149% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 20 - HE3 LYS+ 60 23.30 +/- 4.67 0.000% * 0.3149% (0.34 0.02 0.02) = 0.000% QB ALA 11 - HE3 LYS+ 60 21.89 +/- 3.79 0.001% * 0.1206% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE3 LYS+ 60 23.04 +/- 4.88 0.000% * 0.1783% (0.19 0.02 0.02) = 0.000% HG3 ARG+ 22 - HE3 LYS+ 60 28.58 +/- 5.51 0.000% * 0.4185% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 120 - HD3 PRO 52 41.95 +/- 9.06 0.000% * 0.1369% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 120 - HE3 LYS+ 60 47.57 +/-13.75 0.000% * 0.1944% (0.21 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1513 (8.97, 1.57, 42.16 ppm): 15 chemical-shift based assignments, quality = 0.347, support = 2.22, residual support = 17.0: HN LEU 17 - HD3 PRO 52 5.60 +/- 1.28 32.595% * 13.1945% (0.05 4.30 42.31) = 39.049% kept HN LEU 17 - HB ILE 19 8.41 +/- 1.70 7.058% * 35.9894% (0.83 0.76 0.91) = 23.062% kept HN PHE 21 - HB ILE 19 6.20 +/- 0.71 15.168% * 12.1895% (0.18 1.16 1.04) = 16.787% kept HN MET 97 - HB ILE 19 11.27 +/- 4.63 4.526% * 26.6122% (0.78 0.60 0.19) = 10.936% kept HN THR 96 - HB ILE 19 11.22 +/- 4.94 8.609% * 9.4411% (0.25 0.65 0.12) = 7.380% kept HN THR 96 - HD3 PRO 52 6.65 +/- 1.56 15.820% * 1.8821% (0.02 1.99 3.10) = 2.703% kept HN ARG+ 22 - HB ILE 19 9.25 +/- 0.84 1.138% * 0.3533% (0.31 0.02 0.02) = 0.036% HN ARG+ 22 - HB3 LEU 23 6.39 +/- 0.55 9.662% * 0.0320% (0.03 0.02 5.85) = 0.028% HN MET 97 - HD3 PRO 52 8.24 +/- 1.15 2.225% * 0.0581% (0.05 0.02 0.02) = 0.012% HN PHE 21 - HB3 LEU 23 8.32 +/- 0.98 2.820% * 0.0190% (0.02 0.02 0.02) = 0.005% HN MET 97 - HB3 LEU 23 22.04 +/- 5.49 0.233% * 0.0806% (0.07 0.02 0.02) = 0.002% HN LEU 17 - HB3 LEU 23 19.80 +/- 2.35 0.019% * 0.0852% (0.07 0.02 0.02) = 0.000% HN PHE 21 - HD3 PRO 52 14.78 +/- 1.56 0.073% * 0.0137% (0.01 0.02 0.02) = 0.000% HN THR 96 - HB3 LEU 23 22.69 +/- 5.03 0.032% * 0.0263% (0.02 0.02 0.02) = 0.000% HN ARG+ 22 - HD3 PRO 52 17.61 +/- 1.38 0.022% * 0.0230% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1514 (7.34, 1.57, 42.17 ppm): 36 chemical-shift based assignments, quality = 0.392, support = 4.89, residual support = 276.6: QE PHE 34 - HB ILE 19 4.86 +/- 1.25 16.656% * 43.1303% (0.63 2.93 12.11) = 48.882% kept HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 54.173% * 10.3000% (0.05 8.48 708.91) = 37.969% kept HZ PHE 34 - HB ILE 19 5.82 +/- 1.64 5.052% * 27.3038% (0.63 1.85 12.11) = 9.386% kept QD PHE 34 - HB ILE 19 6.55 +/- 1.11 2.428% * 16.4045% (0.27 2.61 12.11) = 2.710% kept HE ARG+ 53 - HD3 PRO 52 5.54 +/- 1.12 11.633% * 1.2451% (0.01 3.56 48.36) = 0.986% HZ2 TRP 51 - HB ILE 19 12.70 +/- 2.93 1.842% * 0.2947% (0.63 0.02 0.02) = 0.037% HE21 GLN 16 - HB ILE 19 9.71 +/- 1.89 0.757% * 0.3560% (0.76 0.02 0.02) = 0.018% HN ARG+ 84 - HB3 LEU 90 11.78 +/- 3.23 4.044% * 0.0141% (0.03 0.02 0.02) = 0.004% HE ARG+ 53 - HB ILE 19 13.28 +/- 3.20 0.431% * 0.1023% (0.22 0.02 0.02) = 0.003% HZ2 TRP 51 - HD3 PRO 52 6.96 +/- 0.97 1.908% * 0.0201% (0.04 0.02 37.40) = 0.003% HN VAL 47 - HB ILE 19 12.27 +/- 2.29 0.217% * 0.1023% (0.22 0.02 0.02) = 0.002% HE21 GLN 16 - HB3 LEU 90 15.95 +/- 2.79 0.051% * 0.0611% (0.13 0.02 0.02) = 0.000% HE22 GLN 102 - HB ILE 19 16.34 +/- 4.40 0.024% * 0.1255% (0.27 0.02 0.02) = 0.000% QE PHE 34 - HB3 LEU 23 12.13 +/- 1.98 0.102% * 0.0262% (0.06 0.02 0.02) = 0.000% HE22 GLN 102 - HD3 PRO 52 11.26 +/- 1.78 0.232% * 0.0086% (0.02 0.02 0.02) = 0.000% QE PHE 34 - HD3 PRO 52 12.24 +/- 1.70 0.078% * 0.0201% (0.04 0.02 0.02) = 0.000% HZ PHE 34 - HB3 LEU 23 13.49 +/- 2.38 0.053% * 0.0262% (0.06 0.02 0.02) = 0.000% HZ PHE 34 - HD3 PRO 52 13.30 +/- 2.36 0.061% * 0.0201% (0.04 0.02 0.02) = 0.000% QE PHE 34 - HB3 LEU 90 19.61 +/- 4.16 0.018% * 0.0506% (0.11 0.02 0.02) = 0.000% QD PHE 34 - HB3 LEU 23 12.91 +/- 2.09 0.054% * 0.0112% (0.02 0.02 0.02) = 0.000% HN VAL 47 - HD3 PRO 52 11.91 +/- 1.18 0.069% * 0.0070% (0.01 0.02 0.14) = 0.000% HZ PHE 34 - HB3 LEU 90 21.73 +/- 4.67 0.009% * 0.0506% (0.11 0.02 0.02) = 0.000% QD PHE 34 - HB3 LEU 90 20.56 +/- 4.18 0.015% * 0.0215% (0.05 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 LEU 90 18.82 +/- 3.45 0.006% * 0.0506% (0.11 0.02 0.02) = 0.000% QD PHE 34 - HD3 PRO 52 13.49 +/- 1.34 0.036% * 0.0086% (0.02 0.02 0.02) = 0.000% HN ARG+ 84 - HB ILE 19 20.39 +/- 3.14 0.003% * 0.0819% (0.17 0.02 0.02) = 0.000% HN VAL 47 - HB3 LEU 90 20.33 +/- 4.77 0.010% * 0.0176% (0.04 0.02 0.02) = 0.000% HE ARG+ 53 - HB3 LEU 90 17.64 +/- 2.89 0.008% * 0.0176% (0.04 0.02 0.02) = 0.000% HN ARG+ 84 - HD3 PRO 52 14.76 +/- 1.32 0.016% * 0.0056% (0.01 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 LEU 90 22.28 +/- 4.38 0.003% * 0.0215% (0.05 0.02 0.02) = 0.000% HE21 GLN 16 - HB3 LEU 23 21.27 +/- 2.21 0.002% * 0.0317% (0.07 0.02 0.02) = 0.000% HN VAL 47 - HB3 LEU 23 20.53 +/- 3.94 0.006% * 0.0091% (0.02 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 LEU 23 23.71 +/- 4.05 0.002% * 0.0262% (0.06 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 LEU 23 25.36 +/- 5.93 0.001% * 0.0112% (0.02 0.02 0.02) = 0.000% HE ARG+ 53 - HB3 LEU 23 24.33 +/- 2.86 0.001% * 0.0091% (0.02 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 LEU 23 29.22 +/- 6.87 0.001% * 0.0073% (0.02 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 1522 (4.81, 1.56, 42.22 ppm): 9 chemical-shift based assignments, quality = 0.497, support = 0.0199, residual support = 0.137: HA MET 97 - HB ILE 19 12.29 +/- 5.38 36.776% * 29.5823% (0.55 0.02 0.19) = 70.696% kept HA GLU- 107 - HB ILE 19 19.92 +/- 5.35 6.767% * 33.8016% (0.62 0.02 0.02) = 14.863% kept HA MET 97 - HD3 PRO 52 9.86 +/- 0.88 44.343% * 2.4521% (0.05 0.02 0.02) = 7.066% kept HA GLU- 107 - HB3 LEU 90 22.68 +/- 6.80 7.111% * 11.5931% (0.21 0.02 0.02) = 5.357% kept HA MET 97 - HB3 LEU 90 18.47 +/- 2.51 2.251% * 10.1459% (0.19 0.02 0.02) = 1.484% kept HA GLU- 107 - HD3 PRO 52 16.25 +/- 1.50 2.179% * 2.8018% (0.05 0.02 0.02) = 0.397% HA LYS+ 113 - HB ILE 19 29.11 +/- 7.67 0.276% * 6.7490% (0.12 0.02 0.02) = 0.121% HA LYS+ 113 - HD3 PRO 52 26.77 +/- 4.96 0.256% * 0.5594% (0.01 0.02 0.02) = 0.009% HA LYS+ 113 - HB3 LEU 90 33.27 +/- 5.92 0.041% * 2.3147% (0.04 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 18 structures by 2.74 A, eliminated. Peak unassigned. Peak 1658 (1.68, 3.06, 42.20 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 1659 (1.68, 2.97, 42.26 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 1660 (1.40, 3.29, 42.22 ppm): 33 chemical-shift based assignments, quality = 0.157, support = 7.44, residual support = 445.6: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 96.462% * 87.2485% (0.16 10.00 7.44 445.64) = 99.994% kept QB ALA 42 - HE3 LYS+ 63 11.30 +/- 3.67 0.633% * 0.3873% (0.70 1.00 0.02 0.02) = 0.003% HD3 LYS+ 44 - HE3 LYS+ 66 14.45 +/- 4.12 1.775% * 0.0428% (0.08 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HE3 LYS+ 63 12.08 +/- 4.34 0.310% * 0.1582% (0.28 1.00 0.02 0.02) = 0.001% T HB2 LYS+ 20 - HD3 PRO 52 12.38 +/- 1.66 0.035% * 0.9887% (0.18 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HE3 LYS+ 63 12.63 +/- 4.04 0.173% * 0.1906% (0.34 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HD3 PRO 52 12.39 +/- 1.78 0.040% * 0.4522% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 66 8.82 +/- 1.70 0.291% * 0.0539% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 37 - HE3 LYS+ 63 15.36 +/- 4.77 0.033% * 0.3544% (0.64 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HD3 PRO 52 12.90 +/- 2.44 0.042% * 0.1960% (0.35 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HE3 LYS+ 63 14.89 +/- 3.94 0.014% * 0.3544% (0.64 1.00 0.02 0.02) = 0.000% T QB ALA 37 - HD3 PRO 52 18.37 +/- 2.83 0.003% * 1.5522% (0.28 10.00 0.02 0.02) = 0.000% T HG LEU 74 - HE3 LYS+ 63 17.98 +/- 2.49 0.002% * 1.9919% (0.36 10.00 0.02 0.02) = 0.000% T QG2 THR 38 - HD3 PRO 52 16.90 +/- 1.83 0.003% * 1.5522% (0.28 10.00 0.02 0.02) = 0.000% HB2 LYS+ 120 - HE3 LYS+ 63 49.74 +/-14.54 0.018% * 0.2079% (0.37 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HE3 LYS+ 66 16.24 +/- 3.97 0.068% * 0.0279% (0.05 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HD3 PRO 52 17.37 +/- 1.44 0.002% * 0.8350% (0.15 10.00 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE3 LYS+ 66 16.25 +/- 3.88 0.027% * 0.0610% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HE3 LYS+ 66 16.64 +/- 4.25 0.012% * 0.1210% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HD3 PRO 52 14.77 +/- 2.95 0.018% * 0.0693% (0.12 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HD3 PRO 52 18.78 +/- 1.95 0.002% * 0.6928% (0.12 10.00 0.02 0.02) = 0.000% QB ALA 42 - HD3 PRO 52 14.62 +/- 1.32 0.006% * 0.1697% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 42 - HE3 LYS+ 66 14.22 +/- 2.59 0.009% * 0.1047% (0.19 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HE3 LYS+ 63 21.69 +/- 3.94 0.001% * 0.4475% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE3 LYS+ 63 21.21 +/- 3.98 0.002% * 0.2257% (0.41 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HE3 LYS+ 66 16.84 +/- 3.19 0.004% * 0.0958% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 37 - HE3 LYS+ 66 17.77 +/- 3.79 0.004% * 0.0958% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE3 LYS+ 66 21.55 +/- 4.91 0.006% * 0.0428% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HE3 LYS+ 63 21.31 +/- 3.74 0.002% * 0.1032% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HE3 LYS+ 66 16.60 +/- 2.83 0.003% * 0.0515% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE3 LYS+ 63 29.40 +/- 6.50 0.001% * 0.1582% (0.28 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 120 - HD3 PRO 52 41.95 +/- 9.06 0.000% * 0.9106% (0.16 10.00 0.02 0.02) = 0.000% HB2 LYS+ 120 - HE3 LYS+ 66 43.86 +/-10.83 0.000% * 0.0562% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1661 (1.41, 3.06, 42.24 ppm): 11 chemical-shift based assignments, quality = 0.141, support = 7.44, residual support = 445.6: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 99.440% * 91.8100% (0.14 10.00 7.44 445.64) = 99.999% kept HG3 LYS+ 55 - HD3 PRO 52 8.52 +/- 1.42 0.459% * 0.1331% (0.20 1.00 0.02 0.02) = 0.001% T HG LEU 90 - HD3 PRO 52 15.00 +/- 2.54 0.014% * 0.6537% (0.10 10.00 0.02 0.02) = 0.000% T QB ALA 37 - HD3 PRO 52 18.37 +/- 2.83 0.003% * 2.2691% (0.35 10.00 0.02 0.02) = 0.000% T QG2 THR 38 - HD3 PRO 52 16.90 +/- 1.83 0.003% * 2.2691% (0.35 10.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HD3 PRO 52 12.90 +/- 2.44 0.044% * 0.1054% (0.16 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HD3 PRO 52 14.77 +/- 2.95 0.021% * 0.2109% (0.32 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HD3 PRO 52 18.78 +/- 1.95 0.002% * 2.1087% (0.32 10.00 0.02 0.02) = 0.000% QB ALA 42 - HD3 PRO 52 14.62 +/- 1.32 0.007% * 0.2171% (0.33 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HD3 PRO 52 15.60 +/- 1.90 0.008% * 0.0802% (0.12 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HD3 PRO 52 28.09 +/- 5.88 0.000% * 0.1426% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1665 (1.04, 2.61, 42.08 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 7.44, residual support = 445.6: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 99.831% * 99.7856% (0.28 10.00 7.44 445.64) = 100.000% kept HG13 ILE 100 - HE2 LYS+ 20 16.83 +/- 4.72 0.099% * 0.0503% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 74 - HE2 LYS+ 20 14.01 +/- 2.66 0.030% * 0.1233% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 100 - HD3 PRO 52 11.77 +/- 1.39 0.039% * 0.0407% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1666 (0.94, 2.97, 42.26 ppm): 72 chemical-shift based assignments, quality = 0.248, support = 6.92, residual support = 379.7: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 71.349% * 32.5596% (0.23 7.44 445.64) = 83.727% kept QD1 LEU 17 - HD3 PRO 52 4.02 +/- 0.73 12.622% * 29.8040% (0.35 4.51 42.31) = 13.558% kept QG2 VAL 73 - HD3 PRO 52 6.01 +/- 1.54 3.892% * 11.7109% (0.21 2.92 23.93) = 1.642% kept HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 1.657% * 16.8465% (0.27 3.33 39.80) = 1.006% kept QD1 LEU 17 - HG3 GLU- 18 6.17 +/- 1.35 2.013% * 0.2483% (0.66 0.02 16.97) = 0.018% HG12 ILE 68 - HE2 LYS+ 66 7.05 +/- 1.95 1.658% * 0.1903% (0.50 0.02 0.45) = 0.011% QG2 VAL 73 - HE2 LYS+ 66 9.29 +/- 2.79 1.764% * 0.1510% (0.40 0.02 0.02) = 0.010% QG2 VAL 62 - HE2 LYS+ 66 6.94 +/- 1.64 0.932% * 0.2079% (0.55 0.02 0.02) = 0.007% QG1 VAL 105 - HE2 LYS+ 66 13.15 +/- 3.67 0.734% * 0.2490% (0.66 0.02 0.02) = 0.007% HG12 ILE 68 - HG3 GLU- 18 10.89 +/- 3.24 0.220% * 0.1902% (0.50 0.02 0.02) = 0.002% HG LEU 74 - HG3 GLU- 18 9.12 +/- 1.58 0.231% * 0.1646% (0.44 0.02 0.27) = 0.001% QD1 LEU 17 - HE2 LYS+ 66 8.71 +/- 1.83 0.152% * 0.2484% (0.66 0.02 0.02) = 0.001% QG2 VAL 99 - HG3 GLU- 18 11.24 +/- 2.29 0.187% * 0.1610% (0.43 0.02 0.02) = 0.001% QG1 VAL 105 - HG3 GLU- 18 11.82 +/- 3.55 0.104% * 0.2489% (0.66 0.02 0.02) = 0.001% QG2 VAL 73 - HG3 GLU- 18 8.91 +/- 2.23 0.160% * 0.1509% (0.40 0.02 0.02) = 0.001% QG1 VAL 105 - HD3 PRO 52 10.18 +/- 1.92 0.167% * 0.1323% (0.35 0.02 0.02) = 0.001% QD1 ILE 100 - HG3 GLU- 18 12.83 +/- 3.32 0.550% * 0.0401% (0.11 0.02 0.02) = 0.001% QG2 VAL 62 - HE3 LYS+ 55 9.53 +/- 3.09 0.306% * 0.0691% (0.18 0.02 0.02) = 0.001% HG LEU 74 - HE2 LYS+ 66 8.85 +/- 1.51 0.123% * 0.1646% (0.44 0.02 0.02) = 0.001% QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.168% * 0.1105% (0.29 0.02 0.02) = 0.001% QG2 ILE 29 - HG3 GLU- 18 10.03 +/- 1.93 0.065% * 0.1902% (0.50 0.02 0.02) = 0.000% QG1 VAL 105 - HE3 LYS+ 55 11.85 +/- 4.36 0.132% * 0.0827% (0.22 0.02 0.02) = 0.000% QG2 VAL 99 - HD3 PRO 52 8.75 +/- 1.18 0.115% * 0.0856% (0.23 0.02 0.02) = 0.000% QG2 VAL 73 - HE3 LYS+ 55 11.23 +/- 3.23 0.181% * 0.0502% (0.13 0.02 0.02) = 0.000% HG12 ILE 68 - HE3 LYS+ 55 10.90 +/- 3.02 0.106% * 0.0632% (0.17 0.02 0.02) = 0.000% HG12 ILE 29 - HG3 GLU- 18 12.05 +/- 2.41 0.029% * 0.2159% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 63 - HE2 LYS+ 66 11.47 +/- 1.71 0.028% * 0.1611% (0.43 0.02 0.02) = 0.000% QG2 ILE 29 - HE2 LYS+ 66 16.68 +/- 3.93 0.021% * 0.1903% (0.50 0.02 0.02) = 0.000% QD1 LEU 17 - HE3 LYS+ 55 10.90 +/- 2.30 0.048% * 0.0825% (0.22 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 GLU- 18 12.66 +/- 3.12 0.019% * 0.2079% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE2 LYS+ 117 12.49 +/- 2.17 0.017% * 0.1326% (0.35 0.02 0.02) = 0.000% QD1 ILE 100 - HE3 LYS+ 113 18.27 +/- 6.14 0.071% * 0.0284% (0.08 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 55 11.01 +/- 1.79 0.030% * 0.0547% (0.14 0.02 0.02) = 0.000% QG2 VAL 99 - HE3 LYS+ 55 13.91 +/- 2.25 0.028% * 0.0535% (0.14 0.02 0.02) = 0.000% HG12 ILE 29 - HE2 LYS+ 66 20.12 +/- 4.80 0.006% * 0.2160% (0.57 0.02 0.02) = 0.000% QG2 VAL 99 - HE2 LYS+ 66 14.26 +/- 1.89 0.007% * 0.1611% (0.43 0.02 0.02) = 0.000% QG2 ILE 29 - HE3 LYS+ 55 19.22 +/- 4.27 0.015% * 0.0632% (0.17 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.007% * 0.1011% (0.27 0.02 0.02) = 0.000% QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.029% * 0.0214% (0.06 0.02 0.02) = 0.000% QG2 VAL 99 - HE3 LYS+ 113 22.60 +/- 6.71 0.004% * 0.1140% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 63 - HE3 LYS+ 55 15.51 +/- 3.06 0.009% * 0.0535% (0.14 0.02 0.02) = 0.000% QG2 ILE 29 - HE2 LYS+ 117 32.68 +/-11.76 0.003% * 0.1671% (0.44 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 PRO 52 17.23 +/- 2.35 0.003% * 0.1148% (0.30 0.02 0.02) = 0.000% QG2 VAL 62 - HE3 LYS+ 113 27.55 +/- 7.53 0.002% * 0.1471% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG3 GLU- 18 18.89 +/- 4.32 0.002% * 0.1610% (0.43 0.02 0.02) = 0.000% QG1 VAL 105 - HE3 LYS+ 113 18.44 +/- 2.96 0.001% * 0.1761% (0.47 0.02 0.02) = 0.000% QD1 ILE 100 - HE2 LYS+ 66 16.53 +/- 2.27 0.006% * 0.0402% (0.11 0.02 0.02) = 0.000% QD1 ILE 100 - HE3 LYS+ 55 14.38 +/- 2.91 0.017% * 0.0133% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 PRO 52 15.99 +/- 1.62 0.003% * 0.0856% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 63 - HE3 LYS+ 113 36.68 +/- 9.48 0.001% * 0.1140% (0.30 0.02 0.02) = 0.000% QG2 VAL 73 - HE3 LYS+ 113 21.81 +/- 4.63 0.001% * 0.1068% (0.28 0.02 0.02) = 0.000% QD1 LEU 17 - HE3 LYS+ 113 22.59 +/- 4.90 0.001% * 0.1758% (0.47 0.02 0.02) = 0.000% QG2 ILE 29 - HE3 LYS+ 113 26.28 +/- 8.28 0.001% * 0.1346% (0.36 0.02 0.02) = 0.000% HG12 ILE 29 - HE3 LYS+ 55 22.98 +/- 4.72 0.001% * 0.0718% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE3 LYS+ 113 20.86 +/- 3.53 0.001% * 0.1068% (0.28 0.02 0.02) = 0.000% HG12 ILE 29 - HE2 LYS+ 117 39.34 +/-13.86 0.000% * 0.1897% (0.50 0.02 0.02) = 0.000% QG2 VAL 99 - HE2 LYS+ 117 30.42 +/- 7.22 0.000% * 0.1414% (0.37 0.02 0.02) = 0.000% QG1 VAL 105 - HE2 LYS+ 117 27.19 +/- 4.00 0.000% * 0.2186% (0.58 0.02 0.02) = 0.000% HG12 ILE 29 - HE3 LYS+ 113 31.78 +/- 9.59 0.000% * 0.1528% (0.40 0.02 0.02) = 0.000% HG12 ILE 68 - HE3 LYS+ 113 29.28 +/- 6.34 0.000% * 0.1346% (0.36 0.02 0.02) = 0.000% QD1 LEU 17 - HE2 LYS+ 117 30.94 +/- 5.41 0.000% * 0.2182% (0.58 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 113 27.46 +/- 5.61 0.000% * 0.1165% (0.31 0.02 0.02) = 0.000% QD1 ILE 100 - HE2 LYS+ 117 26.63 +/- 6.15 0.000% * 0.0353% (0.09 0.02 0.02) = 0.000% QG2 VAL 62 - HE2 LYS+ 117 35.43 +/- 7.80 0.000% * 0.1826% (0.48 0.02 0.02) = 0.000% QG2 VAL 73 - HE2 LYS+ 117 30.22 +/- 4.41 0.000% * 0.1326% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE2 LYS+ 66 45.70 +/-11.74 0.000% * 0.1510% (0.40 0.02 0.02) = 0.000% HG LEU 74 - HE2 LYS+ 117 37.50 +/- 5.81 0.000% * 0.1446% (0.38 0.02 0.02) = 0.000% HG12 ILE 68 - HE2 LYS+ 117 39.22 +/- 5.94 0.000% * 0.1671% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 120 - HG3 GLU- 18 44.12 +/-10.86 0.000% * 0.1509% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 63 - HE2 LYS+ 117 45.90 +/-10.16 0.000% * 0.1414% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE3 LYS+ 55 41.43 +/-11.03 0.000% * 0.0502% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 120 - HD3 PRO 52 43.42 +/-10.01 0.000% * 0.0803% (0.21 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1667 (0.93, 2.87, 42.07 ppm): 18 chemical-shift based assignments, quality = 0.243, support = 6.85, residual support = 377.0: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 76.128% * 33.3558% (0.23 7.44 445.64) = 83.237% kept QD1 LEU 17 - HD3 PRO 52 4.02 +/- 0.73 13.609% * 29.1338% (0.33 4.51 42.31) = 12.996% kept QG2 VAL 73 - HD3 PRO 52 6.01 +/- 1.54 3.943% * 17.6958% (0.31 2.92 23.93) = 2.287% kept HG13 ILE 68 - HD3 PRO 52 4.84 +/- 0.65 3.351% * 7.6219% (0.11 3.53 39.80) = 0.837% HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 1.722% * 11.3369% (0.18 3.33 39.80) = 0.640% QG1 VAL 105 - HD3 PRO 52 10.18 +/- 1.92 0.174% * 0.1254% (0.32 0.02 0.02) = 0.001% QG2 VAL 99 - HD3 PRO 52 8.75 +/- 1.18 0.122% * 0.1254% (0.32 0.02 0.02) = 0.001% QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.180% * 0.0792% (0.20 0.02 0.02) = 0.000% QD1 LEU 67 - HD3 PRO 52 8.15 +/- 1.08 0.355% * 0.0349% (0.09 0.02 1.32) = 0.000% QG2 VAL 105 - HD3 PRO 52 11.12 +/- 2.06 0.291% * 0.0245% (0.06 0.02 0.02) = 0.000% QG1 VAL 47 - HD3 PRO 52 9.92 +/- 2.18 0.073% * 0.0277% (0.07 0.02 0.14) = 0.000% QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.030% * 0.0301% (0.08 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.008% * 0.0681% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD3 PRO 52 15.01 +/- 2.37 0.006% * 0.0432% (0.11 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 PRO 52 17.23 +/- 2.35 0.003% * 0.0848% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 PRO 52 15.99 +/- 1.62 0.003% * 0.0525% (0.14 0.02 0.02) = 0.000% QG2 VAL 87 - HD3 PRO 52 18.28 +/- 1.93 0.002% * 0.0389% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 120 - HD3 PRO 52 43.42 +/-10.01 0.000% * 0.1213% (0.31 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1668 (0.93, 2.77, 42.02 ppm): 60 chemical-shift based assignments, quality = 0.242, support = 6.91, residual support = 382.2: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 69.422% * 33.1901% (0.23 7.44 445.64) = 84.461% kept QD1 LEU 17 - HD3 PRO 52 4.02 +/- 0.73 11.572% * 30.6468% (0.35 4.51 42.31) = 13.000% kept QG2 VAL 73 - HD3 PRO 52 6.01 +/- 1.54 2.382% * 13.6379% (0.24 2.92 23.93) = 1.191% kept HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 1.519% * 15.5702% (0.24 3.33 39.80) = 0.867% HG13 ILE 68 - HD3 PRO 52 4.84 +/- 0.65 2.922% * 4.2089% (0.06 3.53 39.80) = 0.451% QG2 ILE 29 - HE3 LYS+ 32 6.77 +/- 2.98 6.585% * 0.0862% (0.22 0.02 0.02) = 0.021% HG12 ILE 29 - HE3 LYS+ 32 8.33 +/- 3.41 1.325% * 0.1005% (0.26 0.02 0.02) = 0.005% QG2 ILE 29 - HE3 LYS+ 20 6.79 +/- 2.12 2.038% * 0.0211% (0.05 0.02 0.02) = 0.002% QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.170% * 0.1040% (0.27 0.02 0.02) = 0.001% QD1 LEU 17 - HE3 LYS+ 20 9.82 +/- 2.15 0.433% * 0.0307% (0.08 0.02 0.02) = 0.000% QG1 VAL 105 - HD3 PRO 52 10.18 +/- 1.92 0.081% * 0.1349% (0.35 0.02 0.02) = 0.000% QG2 VAL 99 - HD3 PRO 52 8.75 +/- 1.18 0.096% * 0.0988% (0.25 0.02 0.02) = 0.000% HG12 ILE 29 - HE3 LYS+ 20 8.14 +/- 1.45 0.223% * 0.0246% (0.06 0.02 0.02) = 0.000% QG2 VAL 99 - HE3 LYS+ 32 15.08 +/- 4.65 0.038% * 0.0911% (0.23 0.02 0.02) = 0.000% QD1 ILE 100 - HE3 LYS+ 111 15.53 +/- 5.75 0.289% * 0.0112% (0.03 0.02 0.02) = 0.000% QD1 LEU 17 - HE3 LYS+ 32 12.22 +/- 2.37 0.026% * 0.1252% (0.32 0.02 0.02) = 0.000% QD1 ILE 100 - HE3 LYS+ 20 14.49 +/- 4.65 0.474% * 0.0054% (0.01 0.02 0.02) = 0.000% QG1 VAL 105 - HE3 LYS+ 32 16.67 +/- 4.79 0.016% * 0.1244% (0.32 0.02 0.02) = 0.000% QD1 ILE 100 - HE3 LYS+ 32 17.46 +/- 4.76 0.075% * 0.0220% (0.06 0.02 0.02) = 0.000% QG1 VAL 105 - HE3 LYS+ 111 15.42 +/- 3.45 0.025% * 0.0634% (0.16 0.02 0.02) = 0.000% QG2 VAL 62 - HE3 LYS+ 32 14.87 +/- 4.11 0.015% * 0.0959% (0.25 0.02 0.02) = 0.000% QG1 VAL 105 - HE3 LYS+ 20 13.87 +/- 4.31 0.033% * 0.0305% (0.08 0.02 0.02) = 0.000% QG2 VAL 99 - HE3 LYS+ 20 13.83 +/- 3.40 0.040% * 0.0223% (0.06 0.02 0.02) = 0.000% QG2 ILE 29 - HE3 LYS+ 111 24.15 +/- 8.58 0.015% * 0.0439% (0.11 0.02 0.02) = 0.000% QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.026% * 0.0239% (0.06 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.006% * 0.0935% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 63 - HE3 LYS+ 32 19.61 +/- 4.73 0.008% * 0.0711% (0.18 0.02 0.02) = 0.000% QG2 VAL 73 - HE3 LYS+ 20 12.34 +/- 2.62 0.022% * 0.0211% (0.05 0.02 0.02) = 0.000% QG2 VAL 73 - HE3 LYS+ 32 15.11 +/- 2.30 0.004% * 0.0862% (0.22 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 20 13.68 +/- 2.54 0.017% * 0.0202% (0.05 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 32 16.23 +/- 3.08 0.004% * 0.0823% (0.21 0.02 0.02) = 0.000% HG12 ILE 68 - HE3 LYS+ 32 17.24 +/- 3.53 0.004% * 0.0862% (0.22 0.02 0.02) = 0.000% QG2 VAL 73 - HE3 LYS+ 111 19.12 +/- 3.94 0.007% * 0.0439% (0.11 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 PRO 52 17.23 +/- 2.35 0.002% * 0.1090% (0.28 0.02 0.02) = 0.000% QG2 VAL 99 - HE3 LYS+ 111 20.44 +/- 4.83 0.004% * 0.0465% (0.12 0.02 0.02) = 0.000% HG12 ILE 68 - HE3 LYS+ 20 15.32 +/- 3.94 0.008% * 0.0211% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 PRO 52 15.99 +/- 1.62 0.002% * 0.0770% (0.20 0.02 0.02) = 0.000% HG13 ILE 68 - HE3 LYS+ 32 16.27 +/- 3.37 0.007% * 0.0220% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD3 PRO 52 15.01 +/- 2.37 0.005% * 0.0238% (0.06 0.02 0.02) = 0.000% HG13 ILE 68 - HE3 LYS+ 20 14.32 +/- 3.90 0.021% * 0.0054% (0.01 0.02 0.02) = 0.000% HG12 ILE 29 - HE3 LYS+ 111 29.39 +/- 9.97 0.002% * 0.0512% (0.13 0.02 0.02) = 0.000% QD1 LEU 17 - HE3 LYS+ 111 19.99 +/- 3.57 0.002% * 0.0638% (0.16 0.02 0.02) = 0.000% QG2 VAL 62 - HE3 LYS+ 20 15.98 +/- 3.45 0.004% * 0.0235% (0.06 0.02 0.02) = 0.000% QG2 VAL 87 - HE3 LYS+ 20 22.52 +/- 6.36 0.016% * 0.0047% (0.01 0.02 0.02) = 0.000% QG2 VAL 87 - HE3 LYS+ 111 28.90 +/- 6.89 0.005% * 0.0099% (0.03 0.02 0.02) = 0.000% QG2 VAL 62 - HE3 LYS+ 111 25.92 +/- 5.34 0.001% * 0.0489% (0.13 0.02 0.02) = 0.000% QG2 VAL 87 - HD3 PRO 52 18.28 +/- 1.93 0.002% * 0.0210% (0.05 0.02 0.02) = 0.000% QG2 VAL 87 - HE3 LYS+ 32 24.98 +/- 5.23 0.001% * 0.0194% (0.05 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 111 24.45 +/- 3.84 0.000% * 0.0419% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE3 LYS+ 111 22.78 +/- 7.68 0.001% * 0.0112% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE3 LYS+ 20 21.88 +/- 5.30 0.001% * 0.0054% (0.01 0.02 0.02) = 0.000% HG12 ILE 68 - HE3 LYS+ 111 26.32 +/- 4.49 0.000% * 0.0439% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 63 - HE3 LYS+ 20 22.10 +/- 4.25 0.000% * 0.0174% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE3 LYS+ 111 27.76 +/- 3.54 0.000% * 0.0439% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE3 LYS+ 32 46.71 +/-14.02 0.000% * 0.0862% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE3 LYS+ 32 26.27 +/- 4.30 0.000% * 0.0220% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE3 LYS+ 20 43.21 +/-12.80 0.000% * 0.0211% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 63 - HE3 LYS+ 111 34.93 +/- 6.55 0.000% * 0.0362% (0.09 0.02 0.02) = 0.000% HG13 ILE 68 - HE3 LYS+ 111 26.31 +/- 4.33 0.000% * 0.0112% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 120 - HD3 PRO 52 43.42 +/-10.01 0.000% * 0.0935% (0.24 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 1669 (0.73, 3.00, 42.26 ppm): 72 chemical-shift based assignments, quality = 0.224, support = 4.37, residual support = 218.0: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 44.767% * 14.3487% (0.06 7.44 445.64) = 46.478% kept O HG3 LYS+ 66 - HE2 LYS+ 66 2.94 +/- 0.71 32.248% * 13.0652% (0.41 1.00 11.64) = 30.486% kept QD1 ILE 68 - HD3 PRO 52 4.81 +/- 1.25 6.966% * 34.5406% (0.35 3.03 39.80) = 17.410% kept QG2 ILE 48 - HE2 LYS+ 66 6.79 +/- 2.11 7.379% * 6.9505% (0.24 0.91 0.20) = 3.711% kept QG2 ILE 101 - HD3 PRO 52 5.19 +/- 1.07 1.764% * 12.8610% (0.13 3.00 22.38) = 1.641% kept QG2 ILE 48 - HD3 PRO 52 6.71 +/- 1.52 0.410% * 4.6807% (0.17 0.84 1.15) = 0.139% QD1 ILE 68 - HE2 LYS+ 66 6.21 +/- 2.04 4.041% * 0.3128% (0.49 0.02 0.45) = 0.091% QD1 ILE 68 - HG3 GLU- 18 8.60 +/- 2.57 0.811% * 0.3699% (0.57 0.02 0.02) = 0.022% QD1 ILE 68 - HE3 LYS+ 55 9.15 +/- 3.32 0.370% * 0.3178% (0.49 0.02 0.02) = 0.009% QG2 ILE 48 - HG3 GLU- 18 9.43 +/- 3.47 0.310% * 0.1801% (0.28 0.02 0.02) = 0.004% HG3 LYS+ 66 - HE3 LYS+ 55 9.30 +/- 2.52 0.091% * 0.2655% (0.41 0.02 0.02) = 0.002% HG3 LYS+ 66 - HD3 PRO 52 7.44 +/- 0.94 0.115% * 0.1906% (0.30 0.02 0.17) = 0.002% QG2 ILE 101 - HG3 GLU- 18 9.05 +/- 1.57 0.128% * 0.1388% (0.22 0.02 0.02) = 0.001% HG2 PRO 59 - HE3 LYS+ 55 10.32 +/- 3.59 0.181% * 0.0490% (0.08 0.02 0.02) = 0.001% QG2 ILE 48 - HE3 LYS+ 55 9.82 +/- 1.93 0.051% * 0.1547% (0.24 0.02 0.02) = 0.001% QG2 ILE 101 - HE3 LYS+ 55 9.93 +/- 2.74 0.047% * 0.1193% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 120 - HE2 LYS+ 117 11.70 +/- 2.08 0.009% * 0.4372% (0.68 0.02 0.02) = 0.000% HG LEU 74 - HE2 LYS+ 66 8.85 +/- 1.51 0.066% * 0.0529% (0.08 0.02 0.02) = 0.000% QD1 LEU 9 - HE3 LYS+ 113 24.38 +/-10.65 0.010% * 0.3147% (0.49 0.02 0.02) = 0.000% HG2 PRO 59 - HE2 LYS+ 66 10.70 +/- 3.52 0.063% * 0.0483% (0.08 0.02 0.02) = 0.000% HG LEU 74 - HG3 GLU- 18 9.12 +/- 1.58 0.046% * 0.0625% (0.10 0.02 0.27) = 0.000% QG2 ILE 101 - HE2 LYS+ 66 10.65 +/- 1.96 0.020% * 0.1174% (0.18 0.02 0.02) = 0.000% QG2 VAL 40 - HG3 GLU- 18 14.78 +/- 4.29 0.006% * 0.3415% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 66 - HG3 GLU- 18 12.55 +/- 2.93 0.006% * 0.3090% (0.48 0.02 0.02) = 0.000% QD1 LEU 9 - HE2 LYS+ 117 31.87 +/-12.44 0.004% * 0.4286% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 44 - HE2 LYS+ 66 13.13 +/- 3.33 0.033% * 0.0483% (0.08 0.02 0.02) = 0.000% QD2 LEU 9 - HE3 LYS+ 113 24.49 +/-10.59 0.003% * 0.3327% (0.52 0.02 0.02) = 0.000% QD2 LEU 9 - HG3 GLU- 18 16.32 +/- 3.68 0.002% * 0.3699% (0.57 0.02 0.02) = 0.000% QG2 VAL 40 - HE2 LYS+ 66 16.24 +/- 3.27 0.003% * 0.2888% (0.45 0.02 0.02) = 0.000% QD2 LEU 9 - HE2 LYS+ 117 32.02 +/-12.48 0.002% * 0.4530% (0.70 0.02 0.02) = 0.000% QD1 LEU 9 - HG3 GLU- 18 16.71 +/- 3.79 0.002% * 0.3499% (0.54 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 55 11.01 +/- 1.79 0.013% * 0.0537% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 44 - HG3 GLU- 18 13.59 +/- 4.31 0.008% * 0.0571% (0.09 0.02 0.02) = 0.000% QD2 LEU 9 - HD3 PRO 52 16.32 +/- 2.94 0.001% * 0.2282% (0.35 0.02 0.02) = 0.000% QG2 VAL 40 - HD3 PRO 52 16.97 +/- 2.49 0.001% * 0.2107% (0.33 0.02 0.02) = 0.000% QG2 VAL 40 - HE3 LYS+ 113 31.85 +/- 9.82 0.001% * 0.3071% (0.48 0.02 0.02) = 0.000% QD1 LEU 9 - HD3 PRO 52 16.41 +/- 2.84 0.001% * 0.2159% (0.34 0.02 0.02) = 0.000% QG2 VAL 40 - HE2 LYS+ 117 38.55 +/-12.70 0.000% * 0.4182% (0.65 0.02 0.02) = 0.000% QG2 VAL 40 - HE3 LYS+ 55 19.53 +/- 3.76 0.001% * 0.2934% (0.46 0.02 0.02) = 0.000% HG2 PRO 59 - HG3 GLU- 18 17.38 +/- 4.71 0.003% * 0.0571% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 66 - HE3 LYS+ 113 31.14 +/- 7.48 0.001% * 0.2779% (0.43 0.02 0.02) = 0.000% QD1 LEU 9 - HE3 LYS+ 55 20.73 +/- 3.99 0.000% * 0.3006% (0.47 0.02 0.02) = 0.000% QG2 ILE 101 - HE3 LYS+ 113 21.27 +/- 5.41 0.001% * 0.1248% (0.19 0.02 0.02) = 0.000% QD2 LEU 9 - HE3 LYS+ 55 20.90 +/- 4.20 0.000% * 0.3178% (0.49 0.02 0.02) = 0.000% HB2 LEU 9 - HG3 GLU- 18 18.56 +/- 4.65 0.002% * 0.0571% (0.09 0.02 0.02) = 0.000% HG2 PRO 59 - HD3 PRO 52 13.27 +/- 2.24 0.003% * 0.0352% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 44 - HD3 PRO 52 13.84 +/- 2.53 0.003% * 0.0352% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 44 - HE3 LYS+ 55 16.96 +/- 4.21 0.002% * 0.0490% (0.08 0.02 0.02) = 0.000% QD1 LEU 9 - HE2 LYS+ 66 19.81 +/- 4.22 0.000% * 0.2959% (0.46 0.02 0.02) = 0.000% QD2 LEU 9 - HE2 LYS+ 66 19.84 +/- 3.81 0.000% * 0.3128% (0.49 0.02 0.02) = 0.000% QD1 ILE 68 - HE3 LYS+ 113 24.32 +/- 4.86 0.000% * 0.3327% (0.52 0.02 0.02) = 0.000% QG2 ILE 48 - HE3 LYS+ 113 26.24 +/- 6.95 0.000% * 0.1619% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 120 - HE3 LYS+ 113 20.42 +/- 3.07 0.000% * 0.3210% (0.50 0.02 0.02) = 0.000% HB2 LEU 9 - HE3 LYS+ 113 29.15 +/-11.93 0.001% * 0.0513% (0.08 0.02 0.02) = 0.000% HB2 LEU 9 - HE2 LYS+ 117 38.24 +/-14.01 0.000% * 0.0699% (0.11 0.02 0.02) = 0.000% HB2 LEU 9 - HD3 PRO 52 18.36 +/- 3.14 0.000% * 0.0352% (0.05 0.02 0.02) = 0.000% QG2 ILE 101 - HE2 LYS+ 117 29.61 +/- 5.56 0.000% * 0.1700% (0.26 0.02 0.02) = 0.000% QD1 ILE 68 - HE2 LYS+ 117 32.69 +/- 4.84 0.000% * 0.4530% (0.70 0.02 0.02) = 0.000% HB2 LEU 9 - HE2 LYS+ 66 22.68 +/- 4.37 0.000% * 0.0483% (0.08 0.02 0.02) = 0.000% HG2 PRO 59 - HE3 LYS+ 113 31.99 +/- 8.27 0.000% * 0.0513% (0.08 0.02 0.02) = 0.000% HB2 LEU 9 - HE3 LYS+ 55 23.92 +/- 4.15 0.000% * 0.0490% (0.08 0.02 0.02) = 0.000% QG2 ILE 48 - HE2 LYS+ 117 34.22 +/- 7.90 0.000% * 0.2205% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 44 - HE3 LYS+ 113 34.46 +/- 9.54 0.000% * 0.0513% (0.08 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 113 27.46 +/- 5.61 0.000% * 0.0562% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 120 - HE3 LYS+ 55 41.05 +/-10.32 0.000% * 0.3067% (0.48 0.02 0.02) = 0.000% HG2 LYS+ 120 - HE2 LYS+ 66 45.25 +/-10.94 0.000% * 0.3019% (0.47 0.02 0.02) = 0.000% HG2 LYS+ 120 - HG3 GLU- 18 43.56 +/-10.39 0.000% * 0.3570% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 66 - HE2 LYS+ 117 40.75 +/- 7.46 0.000% * 0.3784% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 120 - HD3 PRO 52 42.87 +/- 9.40 0.000% * 0.2202% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 44 - HE2 LYS+ 117 43.47 +/-11.83 0.000% * 0.0699% (0.11 0.02 0.02) = 0.000% HG LEU 74 - HE2 LYS+ 117 37.50 +/- 5.81 0.000% * 0.0766% (0.12 0.02 0.02) = 0.000% HG2 PRO 59 - HE2 LYS+ 117 40.64 +/- 9.60 0.000% * 0.0699% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1670 (0.69, 2.61, 42.15 ppm): 20 chemical-shift based assignments, quality = 0.245, support = 2.98, residual support = 39.4: QG2 VAL 94 - HD3 PRO 52 3.53 +/- 1.21 72.363% * 33.5406% (0.25 3.03 43.15) = 83.262% kept QG2 ILE 101 - HD3 PRO 52 5.19 +/- 1.07 16.208% * 25.7073% (0.19 3.00 22.38) = 14.294% kept QD1 ILE 19 - HE2 LYS+ 20 8.33 +/- 1.38 1.866% * 30.2586% (0.55 1.23 16.22) = 1.937% kept QG2 ILE 48 - HD3 PRO 52 6.71 +/- 1.52 2.014% * 5.8671% (0.16 0.84 1.15) = 0.405% QG2 VAL 94 - HE2 LYS+ 20 11.78 +/- 3.39 5.320% * 0.4567% (0.51 0.02 0.02) = 0.083% HG12 ILE 19 - HE2 LYS+ 20 9.50 +/- 1.27 0.280% * 0.4378% (0.49 0.02 16.22) = 0.004% QD1 ILE 19 - HD3 PRO 52 8.77 +/- 1.37 0.510% * 0.2373% (0.27 0.02 0.02) = 0.004% HG12 ILE 19 - HD3 PRO 52 9.82 +/- 1.78 0.495% * 0.2119% (0.24 0.02 0.02) = 0.004% HG LEU 67 - HD3 PRO 52 9.46 +/- 1.21 0.246% * 0.2504% (0.28 0.02 1.32) = 0.002% HB2 LEU 9 - HE2 LYS+ 20 18.95 +/- 5.49 0.075% * 0.5047% (0.57 0.02 0.02) = 0.001% QG1 VAL 62 - HD3 PRO 52 10.01 +/- 2.12 0.357% * 0.0817% (0.09 0.02 0.02) = 0.001% QG2 ILE 101 - HE2 LYS+ 20 12.56 +/- 2.05 0.064% * 0.3537% (0.40 0.02 0.02) = 0.001% HG LEU 67 - HE2 LYS+ 20 16.98 +/- 5.16 0.032% * 0.5172% (0.58 0.02 0.02) = 0.001% HG2 PRO 59 - HD3 PRO 52 13.27 +/- 2.24 0.059% * 0.2443% (0.27 0.02 0.02) = 0.000% QG2 ILE 48 - HE2 LYS+ 20 13.19 +/- 2.98 0.044% * 0.2877% (0.32 0.02 0.02) = 0.000% HG2 PRO 59 - HE2 LYS+ 20 21.07 +/- 5.00 0.008% * 0.5047% (0.57 0.02 0.02) = 0.000% HB2 LEU 9 - HD3 PRO 52 18.36 +/- 3.14 0.012% * 0.2443% (0.27 0.02 0.02) = 0.000% QG1 VAL 62 - HE2 LYS+ 20 15.86 +/- 3.42 0.016% * 0.1688% (0.19 0.02 0.02) = 0.000% QG2 VAL 40 - HE2 LYS+ 20 16.88 +/- 3.93 0.018% * 0.0844% (0.09 0.02 0.02) = 0.000% QG2 VAL 40 - HD3 PRO 52 16.97 +/- 2.49 0.013% * 0.0408% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1671 (0.69, 1.57, 42.22 ppm): 27 chemical-shift based assignments, quality = 0.58, support = 4.05, residual support = 22.7: O QD1 ILE 19 - HB ILE 19 2.63 +/- 0.50 44.537% * 49.3596% (0.61 4.11 22.42) = 59.045% kept O HG12 ILE 19 - HB ILE 19 2.70 +/- 0.29 33.611% * 43.6718% (0.55 4.02 22.42) = 39.425% kept QG2 VAL 94 - HD3 PRO 52 3.53 +/- 1.21 19.722% * 2.7373% (0.05 3.03 43.15) = 1.450% kept QG2 ILE 101 - HD3 PRO 52 5.19 +/- 1.07 1.488% * 1.8941% (0.03 3.00 22.38) = 0.076% QG2 ILE 48 - HD3 PRO 52 6.71 +/- 1.52 0.216% * 0.4266% (0.03 0.84 1.15) = 0.002% QG2 VAL 94 - HB ILE 19 9.15 +/- 2.46 0.141% * 0.2259% (0.58 0.02 0.02) = 0.001% QD1 ILE 19 - HB3 LEU 90 16.45 +/- 4.01 0.082% * 0.0686% (0.17 0.02 0.02) = 0.000% QG2 ILE 48 - HB ILE 19 10.40 +/- 2.33 0.017% * 0.1268% (0.32 0.02 0.02) = 0.000% QG2 ILE 101 - HB ILE 19 10.63 +/- 1.62 0.012% * 0.1580% (0.40 0.02 0.02) = 0.000% HG LEU 67 - HB ILE 19 14.59 +/- 3.96 0.008% * 0.2404% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - HB3 LEU 90 19.09 +/- 4.54 0.012% * 0.0621% (0.16 0.02 0.02) = 0.000% QG2 VAL 94 - HB3 LEU 90 11.03 +/- 1.92 0.011% * 0.0645% (0.16 0.02 0.02) = 0.000% QD1 ILE 19 - HD3 PRO 52 8.77 +/- 1.37 0.034% * 0.0192% (0.05 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 52 9.82 +/- 1.78 0.028% * 0.0174% (0.04 0.02 0.02) = 0.000% QG1 VAL 62 - HB ILE 19 13.52 +/- 2.62 0.005% * 0.0888% (0.23 0.02 0.02) = 0.000% HG2 PRO 59 - HB3 LEU 90 20.38 +/- 5.28 0.005% * 0.0666% (0.17 0.02 0.02) = 0.000% HG LEU 67 - HD3 PRO 52 9.46 +/- 1.21 0.015% * 0.0192% (0.05 0.02 1.32) = 0.000% HG LEU 67 - HB3 LEU 90 16.18 +/- 4.31 0.004% * 0.0686% (0.17 0.02 0.02) = 0.000% QG1 VAL 62 - HD3 PRO 52 10.01 +/- 2.12 0.032% * 0.0071% (0.02 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 LEU 90 15.11 +/- 5.19 0.009% * 0.0253% (0.06 0.02 0.02) = 0.000% HB2 LEU 9 - HB ILE 19 18.49 +/- 4.23 0.001% * 0.2336% (0.59 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LEU 90 14.37 +/- 3.31 0.004% * 0.0362% (0.09 0.02 0.02) = 0.000% HG2 PRO 59 - HB ILE 19 19.21 +/- 4.05 0.000% * 0.2336% (0.59 0.02 0.02) = 0.000% HB2 LEU 9 - HB3 LEU 90 24.04 +/- 7.16 0.001% * 0.0666% (0.17 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 LEU 90 15.53 +/- 2.71 0.001% * 0.0451% (0.11 0.02 0.02) = 0.000% HG2 PRO 59 - HD3 PRO 52 13.27 +/- 2.24 0.003% * 0.0187% (0.05 0.02 0.02) = 0.000% HB2 LEU 9 - HD3 PRO 52 18.36 +/- 3.14 0.001% * 0.0187% (0.05 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1672 (0.02, 1.57, 42.22 ppm): 3 chemical-shift based assignments, quality = 0.265, support = 3.3, residual support = 22.4: O QG2 ILE 19 - HB ILE 19 2.11 +/- 0.02 99.979% * 99.7539% (0.27 3.30 22.42) = 100.000% kept QG2 ILE 19 - HD3 PRO 52 9.33 +/- 1.01 0.017% * 0.0493% (0.02 0.02 0.02) = 0.000% QG2 ILE 19 - HB3 LEU 90 16.64 +/- 3.47 0.004% * 0.1968% (0.09 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1674 (8.88, 1.62, 41.82 ppm): 3 chemical-shift based assignments, quality = 0.0447, support = 0.0199, residual support = 36.6: HN ILE 68 - HD3 PRO 52 7.41 +/- 0.56 72.594% * 38.0290% (0.05 0.02 39.80) = 91.980% kept HN GLN 102 - HD3 PRO 52 8.99 +/- 0.95 27.259% * 8.5422% (0.01 0.02 0.02) = 7.758% kept HN ASP- 36 - HD3 PRO 52 21.08 +/- 1.58 0.147% * 53.4288% (0.07 0.02 0.02) = 0.262% Distance limit 5.47 A violated in 19 structures by 1.51 A, eliminated. Peak unassigned. Peak 1675 (7.35, 2.80, 41.80 ppm): 27 chemical-shift based assignments, quality = 0.37, support = 7.55, residual support = 612.0: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 49.451% * 56.9873% (0.37 8.48 708.91) = 85.914% kept QE PHE 34 - HE3 LYS+ 32 4.50 +/- 0.99 21.133% * 9.1088% (0.45 1.12 16.30) = 5.869% kept HZ PHE 34 - HE3 LYS+ 32 5.56 +/- 1.32 8.067% * 17.0272% (0.45 2.10 16.30) = 4.188% kept HE ARG+ 53 - HD3 PRO 52 5.54 +/- 1.12 8.265% * 8.4345% (0.13 3.56 48.36) = 2.125% kept QD PHE 34 - HE3 LYS+ 32 5.06 +/- 1.07 10.678% * 5.8259% (0.17 1.87 16.30) = 1.896% kept HZ2 TRP 51 - HD3 PRO 52 6.96 +/- 0.97 1.315% * 0.1007% (0.28 0.02 37.40) = 0.004% HE21 GLN 16 - HE3 LYS+ 32 14.81 +/- 3.67 0.200% * 0.2168% (0.60 0.02 0.02) = 0.001% HZ2 TRP 51 - HE3 LYS+ 32 16.98 +/- 4.99 0.106% * 0.1624% (0.45 0.02 0.02) = 0.001% HE22 GLN 102 - HD3 PRO 52 11.26 +/- 1.78 0.270% * 0.0570% (0.16 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 32 12.49 +/- 3.56 0.213% * 0.0498% (0.14 0.02 0.02) = 0.000% QE PHE 34 - HD3 PRO 52 12.24 +/- 1.70 0.076% * 0.1007% (0.28 0.02 0.02) = 0.000% HZ PHE 34 - HD3 PRO 52 13.30 +/- 2.36 0.062% * 0.1007% (0.28 0.02 0.02) = 0.000% HE ARG+ 53 - HE3 LYS+ 32 17.34 +/- 4.55 0.027% * 0.0763% (0.21 0.02 0.02) = 0.000% HN VAL 47 - HD3 PRO 52 11.91 +/- 1.18 0.058% * 0.0309% (0.09 0.02 0.14) = 0.000% HE22 GLN 102 - HE3 LYS+ 111 19.88 +/- 6.02 0.012% * 0.1372% (0.38 0.02 0.02) = 0.000% QD PHE 34 - HD3 PRO 52 13.49 +/- 1.34 0.034% * 0.0386% (0.11 0.02 0.02) = 0.000% HE22 GLN 102 - HE3 LYS+ 32 20.34 +/- 5.37 0.009% * 0.0919% (0.25 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 111 26.97 +/- 8.41 0.002% * 0.2423% (0.67 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 111 24.62 +/- 5.44 0.001% * 0.2423% (0.67 0.02 0.02) = 0.000% HN ARG+ 84 - HD3 PRO 52 14.76 +/- 1.32 0.013% * 0.0243% (0.07 0.02 0.02) = 0.000% HE21 GLN 16 - HE3 LYS+ 111 24.70 +/- 4.99 0.001% * 0.3234% (0.89 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 111 27.82 +/- 9.01 0.003% * 0.0928% (0.26 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 111 30.02 +/- 9.04 0.001% * 0.2423% (0.67 0.02 0.02) = 0.000% HE ARG+ 53 - HE3 LYS+ 111 24.41 +/- 5.15 0.001% * 0.1138% (0.31 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 111 26.54 +/- 6.44 0.002% * 0.0584% (0.16 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 32 25.23 +/- 3.69 0.001% * 0.0392% (0.11 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 111 31.88 +/- 6.76 0.000% * 0.0743% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1676 (4.98, 1.63, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.0476, support = 3.36, residual support = 39.8: HA ILE 68 - HD3 PRO 52 5.09 +/- 0.51 99.895% * 99.7594% (0.05 3.36 39.80) = 100.000% kept HA PHE 34 - HD3 PRO 52 16.85 +/- 1.56 0.105% * 0.2406% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 1679 (3.74, 1.16, 41.79 ppm): 6 chemical-shift based assignments, quality = 0.25, support = 4.21, residual support = 39.8: T HD3 PRO 52 - HB ILE 68 4.92 +/- 0.50 85.905% * 98.2896% (0.25 10.00 4.21 39.80) = 99.978% kept HA ILE 48 - HB ILE 68 8.60 +/- 1.74 7.591% * 0.1155% (0.29 1.00 0.02 0.02) = 0.010% HD3 PRO 104 - HB ILE 68 8.84 +/- 1.67 5.912% * 0.1205% (0.31 1.00 0.02 0.02) = 0.008% T HA LEU 43 - HB ILE 68 15.03 +/- 2.46 0.181% * 1.2048% (0.31 10.00 0.02 0.02) = 0.003% T HA LYS+ 44 - HB ILE 68 13.12 +/- 1.87 0.374% * 0.2088% (0.05 10.00 0.02 0.02) = 0.001% HB3 SER 27 - HB ILE 68 21.65 +/- 4.40 0.036% * 0.0608% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1682 (2.81, 2.80, 41.87 ppm): 3 diagonal assignments: HE3 LYS+ 111 - HE3 LYS+ 111 (0.97) kept HE3 LYS+ 32 - HE3 LYS+ 32 (0.78) kept HD3 PRO 52 - HD3 PRO 52 (0.34) kept Peak 1683 (2.73, 2.73, 41.82 ppm): 2 diagonal assignments: HB3 ASP- 115 - HB3 ASP- 115 (0.91) kept HD3 PRO 52 - HD3 PRO 52 (0.31) kept Peak 1684 (2.72, 2.54, 41.72 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.27) kept Peak 1687 (2.63, 2.62, 41.91 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.26) kept HB3 ASP- 82 - HB3 ASP- 82 (0.11) kept Peak 1688 (2.55, 2.73, 41.78 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.27) kept Peak 1694 (2.11, 1.16, 41.76 ppm): 13 chemical-shift based assignments, quality = 0.136, support = 4.21, residual support = 39.8: T HD3 PRO 52 - HB ILE 68 4.92 +/- 0.50 85.364% * 95.7513% (0.14 10.00 4.21 39.80) = 99.967% kept HB3 GLU- 75 - HB ILE 68 10.52 +/- 2.37 6.189% * 0.2175% (0.31 1.00 0.02 0.02) = 0.016% HG3 GLU- 56 - HB ILE 68 10.63 +/- 2.71 3.253% * 0.2245% (0.32 1.00 0.02 0.02) = 0.009% HB VAL 65 - HB ILE 68 10.15 +/- 1.04 1.443% * 0.1720% (0.24 1.00 0.02 0.02) = 0.003% T HB3 LEU 43 - HB ILE 68 16.72 +/- 2.24 0.074% * 2.2502% (0.32 10.00 0.02 0.02) = 0.002% HA1 GLY 58 - HB ILE 68 10.20 +/- 1.62 2.353% * 0.0447% (0.06 1.00 0.02 0.02) = 0.001% T HB2 LEU 43 - HB ILE 68 16.35 +/- 2.36 0.087% * 0.8445% (0.12 10.00 0.02 0.02) = 0.001% HB VAL 47 - HB ILE 68 11.73 +/- 1.92 0.967% * 0.0501% (0.07 1.00 0.02 0.02) = 0.001% HB2 LYS+ 110 - HB ILE 68 22.84 +/- 4.37 0.087% * 0.0768% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HB ILE 68 24.09 +/- 4.76 0.102% * 0.0626% (0.09 1.00 0.02 0.02) = 0.000% HB VAL 87 - HB ILE 68 21.70 +/- 3.20 0.033% * 0.1634% (0.23 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HB ILE 68 18.52 +/- 3.15 0.048% * 0.0501% (0.07 1.00 0.02 0.02) = 0.000% HB VAL 125 - HB ILE 68 55.01 +/-12.21 0.000% * 0.0925% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 1 structures by 0.11 A, kept. Peak 1696 (1.59, 2.80, 41.88 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 1697 (1.63, 2.10, 41.79 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 1698 (1.44, 2.75, 41.95 ppm): 30 chemical-shift based assignments, quality = 0.117, support = 7.44, residual support = 445.6: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 98.466% * 90.9498% (0.12 10.00 7.44 445.64) = 99.996% kept HD3 LYS+ 113 - HB3 ASP- 115 8.14 +/- 1.94 0.431% * 0.3584% (0.46 1.00 0.02 0.02) = 0.002% HG3 LYS+ 55 - HD3 PRO 52 8.52 +/- 1.42 0.453% * 0.2379% (0.31 1.00 0.02 0.02) = 0.001% T HG LEU 90 - HD3 PRO 52 15.00 +/- 2.54 0.013% * 2.7423% (0.35 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 52 8.14 +/- 1.14 0.495% * 0.0423% (0.05 1.00 0.02 1.32) = 0.000% HD3 LYS+ 44 - HD3 PRO 52 14.77 +/- 2.95 0.021% * 0.1443% (0.19 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HD3 PRO 52 18.78 +/- 1.95 0.002% * 1.4428% (0.19 10.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HD3 PRO 52 15.60 +/- 1.90 0.008% * 0.2718% (0.35 1.00 0.02 0.02) = 0.000% QB ALA 37 - HB3 ASP- 115 35.21 +/-12.56 0.025% * 0.0752% (0.10 1.00 0.02 0.02) = 0.000% T QB ALA 37 - HD3 PRO 52 18.37 +/- 2.83 0.003% * 0.4803% (0.06 10.00 0.02 0.02) = 0.000% T QG2 THR 38 - HD3 PRO 52 16.90 +/- 1.83 0.003% * 0.4803% (0.06 10.00 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 20 13.68 +/- 2.54 0.027% * 0.0347% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 90 - HE3 LYS+ 20 21.40 +/- 6.49 0.009% * 0.1046% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 ASP- 115 20.67 +/- 3.75 0.002% * 0.2258% (0.29 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HE3 LYS+ 20 17.98 +/- 4.08 0.006% * 0.0907% (0.12 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE3 LYS+ 20 22.73 +/- 6.01 0.007% * 0.0550% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HB3 ASP- 115 33.91 +/-11.03 0.004% * 0.0752% (0.10 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE3 LYS+ 20 22.58 +/- 4.84 0.002% * 0.1036% (0.13 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HE3 LYS+ 20 16.92 +/- 4.32 0.004% * 0.0550% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 20 16.23 +/- 4.11 0.009% * 0.0161% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HE3 LYS+ 20 15.52 +/- 2.88 0.007% * 0.0183% (0.02 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 ASP- 115 30.83 +/- 6.52 0.000% * 0.3722% (0.48 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HE3 LYS+ 20 29.54 +/- 8.59 0.001% * 0.0873% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HD3 PRO 52 28.09 +/- 5.88 0.000% * 0.2291% (0.29 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 ASP- 115 38.71 +/- 9.39 0.000% * 0.4253% (0.55 1.00 0.02 0.02) = 0.000% QB ALA 37 - HE3 LYS+ 20 18.48 +/- 2.74 0.002% * 0.0183% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 90 - HB3 ASP- 115 38.28 +/- 6.85 0.000% * 0.4291% (0.55 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB3 ASP- 115 31.74 +/- 4.95 0.000% * 0.1423% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 ASP- 115 39.28 +/-10.07 0.000% * 0.2258% (0.29 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 ASP- 115 36.91 +/- 6.83 0.000% * 0.0662% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1699 (1.39, 2.62, 42.03 ppm): 24 chemical-shift based assignments, quality = 0.15, support = 6.84, residual support = 405.3: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 45.919% * 78.2867% (0.14 10.00 7.44 445.64) = 90.721% kept O HD3 LYS+ 20 - HE2 LYS+ 20 2.63 +/- 0.29 42.847% * 7.8268% (0.28 1.00 1.00 11.91) = 8.463% kept HB3 LYS+ 20 - HE2 LYS+ 20 4.14 +/- 0.66 6.982% * 2.3237% (0.13 1.00 0.65 11.91) = 0.409% HB2 LYS+ 20 - HE2 LYS+ 20 4.08 +/- 0.66 4.163% * 3.8613% (0.22 1.00 0.63 11.91) = 0.406% T HB2 LYS+ 20 - HD3 PRO 52 12.38 +/- 1.66 0.008% * 1.3345% (0.24 10.00 0.02 0.02) = 0.000% T QB ALA 91 - HD3 PRO 52 10.11 +/- 1.61 0.033% * 0.2363% (0.04 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 20 - HD3 PRO 52 12.39 +/- 1.78 0.007% * 0.7829% (0.14 10.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HD3 PRO 52 12.90 +/- 2.44 0.007% * 0.1712% (0.30 1.00 0.02 0.02) = 0.000% T QG2 THR 38 - HD3 PRO 52 16.90 +/- 1.83 0.001% * 0.8500% (0.15 10.00 0.02 0.02) = 0.000% T QB ALA 37 - HD3 PRO 52 18.37 +/- 2.83 0.001% * 0.8500% (0.15 10.00 0.02 0.02) = 0.000% T QG2 THR 39 - HD3 PRO 52 17.37 +/- 1.44 0.000% * 1.1995% (0.21 10.00 0.02 0.02) = 0.000% HG LEU 74 - HE2 LYS+ 20 14.01 +/- 2.66 0.008% * 0.0716% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 42 - HE2 LYS+ 20 15.47 +/- 3.58 0.003% * 0.0904% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 91 - HE2 LYS+ 20 16.28 +/- 4.59 0.010% * 0.0216% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 42 - HD3 PRO 52 14.62 +/- 1.32 0.001% * 0.0989% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE2 LYS+ 20 22.68 +/- 6.37 0.004% * 0.0246% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HD3 PRO 52 14.77 +/- 2.95 0.004% * 0.0269% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HE2 LYS+ 20 15.51 +/- 2.61 0.001% * 0.0777% (0.14 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HD3 PRO 52 18.78 +/- 1.95 0.000% * 0.2694% (0.05 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HE2 LYS+ 20 17.54 +/- 3.54 0.001% * 0.1097% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HE2 LYS+ 20 17.08 +/- 4.52 0.001% * 0.0246% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 37 - HE2 LYS+ 20 18.43 +/- 2.67 0.000% * 0.0777% (0.14 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 120 - HD3 PRO 52 41.95 +/- 9.06 0.000% * 1.2680% (0.23 10.00 0.02 0.02) = 0.000% HB2 LYS+ 120 - HE2 LYS+ 20 41.89 +/-11.90 0.000% * 0.1160% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 1701 (1.20, 1.28, 41.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1703 (1.18, 1.17, 41.87 ppm): 1 diagonal assignment: HB ILE 68 - HB ILE 68 (0.61) kept Peak 1705 (1.17, 2.10, 41.75 ppm): 21 chemical-shift based assignments, quality = 0.177, support = 7.23, residual support = 442.1: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 85.506% * 57.1792% (0.18 7.44 445.64) = 95.182% kept HB2 LEU 74 - HD3 PRO 52 4.52 +/- 1.01 8.390% * 24.6701% (0.16 3.64 445.64) = 4.029% kept HB ILE 68 - HD3 PRO 52 4.92 +/- 0.50 3.862% * 10.1651% (0.06 4.21 39.80) = 0.764% QG2 THR 106 - HB2 LEU 43 21.16 +/- 6.13 1.284% * 0.5794% (0.68 0.02 0.02) = 0.014% HG3 PRO 59 - HB2 LEU 43 16.38 +/- 5.71 0.384% * 0.5911% (0.69 0.02 0.02) = 0.004% QG2 THR 106 - HB3 LEU 43 21.62 +/- 5.82 0.224% * 0.7734% (0.90 0.02 0.02) = 0.003% HG3 PRO 59 - HB3 LEU 43 16.41 +/- 5.40 0.070% * 0.7890% (0.92 0.02 0.02) = 0.001% HB3 LYS+ 66 - HD3 PRO 52 8.52 +/- 1.32 0.210% * 0.1306% (0.15 0.02 0.17) = 0.001% HB3 LYS+ 66 - HB3 LEU 43 15.99 +/- 2.37 0.010% * 0.6829% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB2 LEU 43 15.84 +/- 2.52 0.012% * 0.5116% (0.60 0.02 0.02) = 0.000% QG2 THR 106 - HD3 PRO 52 12.59 +/- 1.56 0.019% * 0.1479% (0.17 0.02 0.02) = 0.000% HG3 PRO 59 - HD3 PRO 52 13.24 +/- 1.97 0.015% * 0.1509% (0.18 0.02 0.02) = 0.000% HG LEU 74 - HB3 LEU 43 18.14 +/- 1.90 0.001% * 0.8036% (0.94 0.02 0.02) = 0.000% HG LEU 74 - HB2 LEU 43 17.64 +/- 1.85 0.002% * 0.6021% (0.70 0.02 0.02) = 0.000% HB2 LEU 74 - HB2 LEU 43 19.07 +/- 2.71 0.002% * 0.5313% (0.62 0.02 0.02) = 0.000% HB ILE 68 - HB2 LEU 43 16.35 +/- 2.36 0.004% * 0.1891% (0.22 0.02 0.02) = 0.000% HB2 LEU 74 - HB3 LEU 43 19.62 +/- 2.69 0.001% * 0.7092% (0.83 0.02 0.02) = 0.000% HB ILE 68 - HB3 LEU 43 16.72 +/- 2.24 0.003% * 0.2523% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB3 LEU 43 34.65 +/- 8.33 0.001% * 0.2789% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB2 LEU 43 34.28 +/- 8.15 0.001% * 0.2089% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 52 24.95 +/- 3.52 0.000% * 0.0533% (0.06 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1706 (0.87, 1.17, 41.85 ppm): 14 chemical-shift based assignments, quality = 0.304, support = 3.41, residual support = 9.69: HG LEU 74 - HB ILE 68 5.54 +/- 0.31 82.677% * 90.4792% (0.30 3.41 9.71) = 99.822% kept QD1 LEU 90 - HB ILE 68 11.71 +/- 2.70 5.986% * 1.0294% (0.59 0.02 0.02) = 0.082% QG2 VAL 47 - HB ILE 68 10.35 +/- 1.82 3.925% * 0.8522% (0.49 0.02 0.02) = 0.045% HB ILE 101 - HB ILE 68 10.14 +/- 1.03 2.692% * 0.6314% (0.36 0.02 0.02) = 0.023% QG2 VAL 13 - HB ILE 68 11.41 +/- 2.31 2.934% * 0.2483% (0.14 0.02 0.02) = 0.010% QG2 ILE 100 - HB ILE 68 13.49 +/- 0.96 0.452% * 1.0549% (0.61 0.02 0.02) = 0.006% QG1 VAL 80 - HB ILE 68 14.02 +/- 2.77 0.772% * 0.4585% (0.26 0.02 0.02) = 0.005% QD1 ILE 100 - HB ILE 68 14.23 +/- 1.26 0.339% * 1.0080% (0.58 0.02 0.02) = 0.005% QG1 VAL 40 - HB ILE 68 16.70 +/- 2.11 0.211% * 0.8929% (0.51 0.02 0.02) = 0.003% QG2 VAL 122 - HB ILE 68 41.02 +/- 8.99 0.003% * 1.0931% (0.63 0.02 0.02) = 0.000% QG1 VAL 122 - HB ILE 68 41.26 +/- 8.82 0.002% * 0.6314% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB ILE 68 38.42 +/- 6.70 0.003% * 0.4585% (0.26 0.02 0.02) = 0.000% QG2 VAL 125 - HB ILE 68 46.05 +/-10.91 0.001% * 0.8522% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB ILE 68 38.64 +/- 6.53 0.003% * 0.3101% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.14 A, kept. Peak 1707 (0.75, 2.86, 42.04 ppm): 9 chemical-shift based assignments, quality = 0.0787, support = 7.06, residual support = 411.0: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 87.435% * 58.0386% (0.07 7.44 445.64) = 91.461% kept QD1 ILE 68 - HD3 PRO 52 4.81 +/- 1.25 12.039% * 39.3292% (0.12 3.03 39.80) = 8.534% kept HG3 LYS+ 66 - HD3 PRO 52 7.44 +/- 0.94 0.478% * 0.5233% (0.25 0.02 0.17) = 0.005% HG12 ILE 100 - HD3 PRO 52 12.58 +/- 1.53 0.020% * 0.4621% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 44 - HD3 PRO 52 13.84 +/- 2.53 0.010% * 0.6832% (0.33 0.02 0.02) = 0.000% QD1 LEU 9 - HD3 PRO 52 16.41 +/- 2.84 0.006% * 0.4008% (0.19 0.02 0.02) = 0.000% QD2 LEU 9 - HD3 PRO 52 16.32 +/- 2.94 0.008% * 0.2599% (0.12 0.02 0.02) = 0.000% QG2 VAL 40 - HD3 PRO 52 16.97 +/- 2.49 0.003% * 0.1334% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 120 - HD3 PRO 52 42.87 +/- 9.40 0.000% * 0.1696% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1708 (0.73, 2.76, 42.04 ppm): 36 chemical-shift based assignments, quality = 0.129, support = 6.11, residual support = 323.2: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 79.529% * 19.8188% (0.06 7.44 445.64) = 70.130% kept QD1 ILE 68 - HD3 PRO 52 4.81 +/- 1.25 10.918% * 48.0324% (0.34 3.03 39.80) = 23.334% kept QG2 ILE 101 - HD3 PRO 52 5.19 +/- 1.07 6.910% * 19.6343% (0.14 3.00 22.38) = 6.036% kept QG2 ILE 48 - HD3 PRO 52 6.71 +/- 1.52 1.565% * 7.0512% (0.18 0.84 1.15) = 0.491% HG3 LYS+ 66 - HD3 PRO 52 7.44 +/- 0.94 0.406% * 0.2547% (0.28 0.02 0.17) = 0.005% QD1 LEU 9 - HE3 LYS+ 20 16.49 +/- 4.91 0.329% * 0.2015% (0.22 0.02 0.02) = 0.003% QD1 ILE 68 - HE3 LYS+ 20 12.35 +/- 3.40 0.032% * 0.2178% (0.24 0.02 0.02) = 0.000% HG LEU 67 - HD3 PRO 52 9.46 +/- 1.21 0.139% * 0.0491% (0.05 0.02 1.32) = 0.000% QD2 LEU 9 - HE3 LYS+ 20 16.26 +/- 4.54 0.028% * 0.2178% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 120 - HB3 ASP- 115 16.35 +/- 2.65 0.011% * 0.3028% (0.33 0.02 0.02) = 0.000% QD2 LEU 9 - HD3 PRO 52 16.32 +/- 2.94 0.007% * 0.3174% (0.34 0.02 0.02) = 0.000% QG2 ILE 101 - HE3 LYS+ 20 12.17 +/- 2.02 0.022% * 0.0897% (0.10 0.02 0.02) = 0.000% QG2 ILE 48 - HE3 LYS+ 20 13.03 +/- 2.89 0.015% * 0.1149% (0.12 0.02 0.02) = 0.000% QD1 LEU 9 - HD3 PRO 52 16.41 +/- 2.84 0.006% * 0.2936% (0.32 0.02 0.02) = 0.000% QD2 LEU 9 - HB3 ASP- 115 27.55 +/-10.43 0.005% * 0.3082% (0.33 0.02 0.02) = 0.000% QD1 LEU 9 - HB3 ASP- 115 27.50 +/-10.34 0.004% * 0.2851% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 66 - HE3 LYS+ 20 16.97 +/- 3.71 0.005% * 0.1748% (0.19 0.02 0.02) = 0.000% QG2 VAL 40 - HD3 PRO 52 16.97 +/- 2.49 0.003% * 0.3009% (0.33 0.02 0.02) = 0.000% HB2 LEU 9 - HE3 LYS+ 20 18.62 +/- 5.54 0.021% * 0.0382% (0.04 0.02 0.02) = 0.000% HG2 PRO 59 - HD3 PRO 52 13.27 +/- 2.24 0.013% * 0.0557% (0.06 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 20 13.68 +/- 2.54 0.017% * 0.0366% (0.04 0.02 0.02) = 0.000% QG2 VAL 40 - HE3 LYS+ 20 16.80 +/- 3.96 0.003% * 0.2065% (0.22 0.02 0.02) = 0.000% HG LEU 67 - HE3 LYS+ 20 16.84 +/- 4.93 0.007% * 0.0337% (0.04 0.02 0.02) = 0.000% QG2 VAL 40 - HB3 ASP- 115 34.91 +/-10.67 0.001% * 0.2922% (0.32 0.02 0.02) = 0.000% HB2 LEU 9 - HD3 PRO 52 18.36 +/- 3.14 0.002% * 0.0557% (0.06 0.02 0.02) = 0.000% HG2 PRO 59 - HE3 LYS+ 20 20.77 +/- 4.76 0.002% * 0.0382% (0.04 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 ASP- 115 24.60 +/- 5.02 0.001% * 0.1270% (0.14 0.02 0.02) = 0.000% QD1 ILE 68 - HB3 ASP- 115 27.90 +/- 4.23 0.000% * 0.3082% (0.33 0.02 0.02) = 0.000% HB2 LEU 9 - HB3 ASP- 115 32.88 +/-11.48 0.001% * 0.0541% (0.06 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 ASP- 115 29.75 +/- 6.82 0.000% * 0.1625% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 120 - HE3 LYS+ 20 42.67 +/-12.32 0.000% * 0.2140% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB3 ASP- 115 35.24 +/- 6.93 0.000% * 0.2473% (0.27 0.02 0.02) = 0.000% HG2 PRO 59 - HB3 ASP- 115 35.61 +/- 8.81 0.000% * 0.0541% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 120 - HD3 PRO 52 42.87 +/- 9.40 0.000% * 0.3118% (0.34 0.02 0.02) = 0.000% HG LEU 74 - HB3 ASP- 115 31.74 +/- 4.95 0.000% * 0.0517% (0.06 0.02 0.02) = 0.000% HG LEU 67 - HB3 ASP- 115 37.68 +/- 6.81 0.000% * 0.0477% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1709 (0.73, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1710 (0.75, 1.17, 41.89 ppm): 9 chemical-shift based assignments, quality = 0.36, support = 5.24, residual support = 29.7: O QD1 ILE 68 - HB ILE 68 2.74 +/- 0.45 88.814% * 57.1230% (0.35 5.45 31.26) = 95.019% kept HG3 LYS+ 66 - HB ILE 68 4.90 +/- 1.19 9.173% * 25.5721% (0.62 1.37 0.45) = 4.393% kept HG LEU 74 - HB ILE 68 5.54 +/- 0.31 1.969% * 15.9290% (0.16 3.41 9.71) = 0.587% HG3 LYS+ 44 - HB ILE 68 13.48 +/- 2.40 0.028% * 0.3746% (0.62 0.02 0.02) = 0.000% QD1 LEU 9 - HB ILE 68 18.03 +/- 4.02 0.006% * 0.3027% (0.50 0.02 0.02) = 0.000% QD2 LEU 9 - HB ILE 68 18.05 +/- 3.77 0.003% * 0.2098% (0.35 0.02 0.02) = 0.000% HG12 ILE 100 - HB ILE 68 16.13 +/- 1.26 0.003% * 0.2277% (0.38 0.02 0.02) = 0.000% QG2 VAL 40 - HB ILE 68 16.79 +/- 2.59 0.005% * 0.1167% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 120 - HB ILE 68 44.57 +/- 9.75 0.000% * 0.1444% (0.24 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1711 (0.70, 1.62, 41.87 ppm): 11 chemical-shift based assignments, quality = 0.0485, support = 3.01, residual support = 37.8: QG2 VAL 94 - HD3 PRO 52 3.53 +/- 1.21 74.650% * 40.3281% (0.05 3.03 43.15) = 74.702% kept QG2 ILE 101 - HD3 PRO 52 5.19 +/- 1.07 21.395% * 46.5235% (0.05 3.00 22.38) = 24.699% kept QG2 ILE 48 - HD3 PRO 52 6.71 +/- 1.52 2.114% * 11.1996% (0.05 0.84 1.15) = 0.587% QD1 ILE 19 - HD3 PRO 52 8.77 +/- 1.37 0.544% * 0.2957% (0.05 0.02 0.02) = 0.004% HG12 ILE 19 - HD3 PRO 52 9.82 +/- 1.78 0.531% * 0.2503% (0.04 0.02 0.02) = 0.003% HG LEU 67 - HD3 PRO 52 9.46 +/- 1.21 0.284% * 0.3861% (0.07 0.02 1.32) = 0.003% QG1 VAL 62 - HD3 PRO 52 10.01 +/- 2.12 0.392% * 0.0766% (0.01 0.02 0.02) = 0.001% HG2 PRO 59 - HD3 PRO 52 13.27 +/- 2.24 0.064% * 0.3835% (0.07 0.02 0.02) = 0.001% HB2 LEU 9 - HD3 PRO 52 18.36 +/- 3.14 0.013% * 0.3835% (0.07 0.02 0.02) = 0.000% QG2 VAL 40 - HD3 PRO 52 16.97 +/- 2.49 0.015% * 0.0965% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 120 - HD3 PRO 52 42.87 +/- 9.40 0.000% * 0.0766% (0.01 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1712 (0.49, 2.10, 41.75 ppm): 3 chemical-shift based assignments, quality = 0.483, support = 2.48, residual support = 35.7: O QD2 LEU 43 - HB3 LEU 43 2.28 +/- 0.23 61.990% * 47.5454% (0.54 2.09 35.73) = 59.690% kept O QD2 LEU 43 - HB2 LEU 43 2.49 +/- 0.22 38.008% * 52.3671% (0.40 3.07 35.73) = 40.310% kept QD2 LEU 43 - HD3 PRO 52 14.03 +/- 1.76 0.001% * 0.0875% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1713 (0.47, 1.17, 41.84 ppm): 3 chemical-shift based assignments, quality = 0.165, support = 3.31, residual support = 29.2: O QG2 ILE 68 - HB ILE 68 2.11 +/- 0.02 98.097% * 15.5934% (0.17 1.00 3.33 31.26) = 90.538% kept T QD2 LEU 74 - HB ILE 68 4.80 +/- 0.81 1.901% * 84.0811% (0.15 10.00 3.14 9.71) = 9.462% kept QD2 LEU 43 - HB ILE 68 14.09 +/- 2.04 0.002% * 0.3254% (0.58 1.00 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1714 (-0.08, 1.17, 41.84 ppm): 2 chemical-shift based assignments, quality = 0.184, support = 3.22, residual support = 9.71: T QD1 LEU 74 - HB ILE 68 4.59 +/- 0.77 99.272% * 99.0099% (0.18 10.00 3.22 9.71) = 99.993% kept T QD1 LEU 43 - HB ILE 68 12.44 +/- 2.09 0.728% * 0.9901% (0.18 10.00 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1715 (9.32, 1.92, 41.46 ppm): 3 chemical-shift based assignments, quality = 0.251, support = 5.35, residual support = 71.8: O HN ILE 29 - HB ILE 29 2.98 +/- 0.56 99.275% * 99.7747% (0.25 5.35 71.79) = 99.999% kept HN ILE 29 - HB2 LEU 23 7.65 +/- 1.76 0.716% * 0.1438% (0.10 0.02 0.02) = 0.001% HN ILE 29 - HD3 PRO 52 16.45 +/- 2.04 0.009% * 0.0815% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1717 (2.54, 2.54, 41.71 ppm): 2 diagonal assignments: HB2 ASP- 115 - HB2 ASP- 115 (0.65) kept HD3 PRO 52 - HD3 PRO 52 (0.24) kept Peak 1722 (1.92, 1.73, 41.57 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 1723 (1.73, 1.93, 41.56 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 1724 (1.71, 1.73, 41.57 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 1725 (7.54, 2.64, 41.23 ppm): 8 chemical-shift based assignments, quality = 0.319, support = 7.45, residual support = 585.8: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 40.422% * 86.9046% (0.35 8.48 708.91) = 82.455% kept O HN ASP- 82 - HB3 ASP- 82 3.25 +/- 0.60 59.493% * 12.5635% (0.16 2.63 7.30) = 17.544% kept HE21 GLN 16 - HB3 ASP- 82 13.82 +/- 2.49 0.048% * 0.1455% (0.25 0.02 0.02) = 0.000% HN ASP- 82 - HD3 PRO 52 14.52 +/- 1.61 0.017% * 0.1349% (0.23 0.02 0.02) = 0.000% HN VAL 65 - HD3 PRO 52 13.52 +/- 0.95 0.019% * 0.0736% (0.13 0.02 0.02) = 0.000% HN VAL 65 - HB3 ASP- 82 21.93 +/- 3.81 0.002% * 0.0522% (0.09 0.02 0.02) = 0.000% HD22 ASN 119 - HD3 PRO 52 40.35 +/- 8.06 0.000% * 0.0736% (0.13 0.02 0.02) = 0.000% HD22 ASN 119 - HB3 ASP- 82 38.40 +/- 8.47 0.000% * 0.0522% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1726 (7.55, 2.17, 41.26 ppm): 8 chemical-shift based assignments, quality = 0.169, support = 6.93, residual support = 519.6: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 28.614% * 86.1797% (0.20 8.48 708.91) = 73.024% kept O HN ASP- 82 - HB2 ASP- 82 2.79 +/- 0.56 71.338% * 12.7699% (0.09 2.73 7.30) = 26.976% kept HE21 GLN 16 - HB2 ASP- 82 14.16 +/- 2.71 0.029% * 0.2839% (0.28 0.02 0.02) = 0.000% HN VAL 65 - HD3 PRO 52 13.52 +/- 0.95 0.009% * 0.1460% (0.14 0.02 0.02) = 0.000% HN ASP- 82 - HD3 PRO 52 14.52 +/- 1.61 0.009% * 0.0669% (0.07 0.02 0.02) = 0.000% HN VAL 65 - HB2 ASP- 82 22.56 +/- 3.87 0.001% * 0.2038% (0.20 0.02 0.02) = 0.000% HD22 ASN 119 - HB2 ASP- 82 38.19 +/- 8.24 0.000% * 0.2038% (0.20 0.02 0.02) = 0.000% HD22 ASN 119 - HD3 PRO 52 40.35 +/- 8.06 0.000% * 0.1460% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1727 (4.22, 2.65, 41.19 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.18) kept Peak 1728 (4.21, 2.17, 41.22 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.11) kept Peak 1729 (2.98, 2.99, 41.10 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.50) kept Peak 1730 (2.97, 1.92, 41.19 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 1731 (2.86, 2.85, 41.19 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.44) kept Peak 1732 (2.65, 2.17, 41.24 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.19) kept Peak 1733 (2.17, 2.65, 41.23 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.19) kept Peak 1734 (2.17, 2.17, 41.26 ppm): 2 diagonal assignments: HB2 ASP- 82 - HB2 ASP- 82 (0.27) kept HD3 PRO 52 - HD3 PRO 52 (0.11) kept Peak 1735 (1.92, 1.92, 41.31 ppm): 2 diagonal assignments: HB ILE 29 - HB ILE 29 (0.96) kept HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1736 (0.95, 1.92, 41.22 ppm): 18 chemical-shift based assignments, quality = 0.818, support = 5.16, residual support = 96.1: O QG2 ILE 29 - HB ILE 29 2.12 +/- 0.01 54.590% * 41.1579% (0.89 4.89 71.79) = 71.409% kept O HG12 ILE 29 - HB ILE 29 2.62 +/- 0.23 16.334% * 41.8823% (0.81 5.43 71.79) = 21.742% kept HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 26.495% * 7.7922% (0.11 7.44 445.64) = 6.561% kept QD1 LEU 17 - HD3 PRO 52 4.02 +/- 0.73 2.164% * 3.5194% (0.08 4.51 42.31) = 0.242% HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 0.303% * 4.6699% (0.15 3.33 39.80) = 0.045% QG2 VAL 62 - HB ILE 29 17.85 +/- 4.30 0.025% * 0.1595% (0.84 0.02 0.02) = 0.000% QG1 VAL 105 - HB ILE 29 16.87 +/- 5.83 0.025% * 0.1007% (0.53 0.02 0.02) = 0.000% QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.022% * 0.0266% (0.14 0.02 0.02) = 0.000% QG1 VAL 105 - HD3 PRO 52 10.18 +/- 1.92 0.018% * 0.0168% (0.09 0.02 0.02) = 0.000% QD1 LEU 17 - HB ILE 29 13.17 +/- 1.89 0.002% * 0.0935% (0.49 0.02 0.02) = 0.000% QG2 VAL 99 - HB ILE 29 15.94 +/- 3.59 0.004% * 0.0241% (0.13 0.02 0.02) = 0.000% QG2 VAL 99 - HD3 PRO 52 8.75 +/- 1.18 0.016% * 0.0040% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB ILE 29 23.81 +/- 4.70 0.000% * 0.1762% (0.93 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 29 17.63 +/- 2.49 0.000% * 0.1256% (0.66 0.02 0.02) = 0.000% HG12 ILE 68 - HB ILE 29 18.95 +/- 3.40 0.000% * 0.1682% (0.89 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.001% * 0.0280% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 PRO 52 15.99 +/- 1.62 0.000% * 0.0294% (0.16 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 PRO 52 17.23 +/- 2.35 0.000% * 0.0257% (0.14 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 1738 (2.97, 2.66, 40.91 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.44) kept Peak 1739 (1.85, 1.67, 40.74 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 1740 (1.66, 2.65, 41.00 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 1742 (9.26, 1.67, 40.65 ppm): 1 chemical-shift based assignment, quality = 0.0865, support = 0.02, residual support = 0.02: HN ILE 100 - HD3 PRO 52 11.16 +/- 1.20 100.000% *100.0000% (0.09 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 5.66 A, eliminated. Peak unassigned. Peak 1746 (1.67, 1.67, 40.70 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 1747 (1.40, 1.67, 40.67 ppm): 12 chemical-shift based assignments, quality = 0.0447, support = 7.44, residual support = 445.6: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 99.423% * 92.2695% (0.04 10.00 7.44 445.64) = 99.999% kept T HB2 LYS+ 20 - HD3 PRO 52 12.38 +/- 1.66 0.036% * 0.6840% (0.03 10.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HD3 PRO 52 8.52 +/- 1.42 0.459% * 0.0493% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HD3 PRO 52 12.90 +/- 2.44 0.043% * 0.1851% (0.09 1.00 0.02 0.02) = 0.000% T QB ALA 37 - HD3 PRO 52 18.37 +/- 2.83 0.003% * 2.0458% (0.10 10.00 0.02 0.02) = 0.000% T QG2 THR 38 - HD3 PRO 52 16.90 +/- 1.83 0.003% * 2.0458% (0.10 10.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HD3 PRO 52 14.77 +/- 2.95 0.021% * 0.1166% (0.06 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HD3 PRO 52 18.78 +/- 1.95 0.002% * 1.1660% (0.06 10.00 0.02 0.02) = 0.000% QB ALA 42 - HD3 PRO 52 14.62 +/- 1.32 0.007% * 0.2139% (0.10 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HD3 PRO 52 17.37 +/- 1.44 0.002% * 0.5526% (0.03 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 120 - HD3 PRO 52 41.95 +/- 9.06 0.000% * 0.6162% (0.03 10.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HD3 PRO 52 28.09 +/- 5.88 0.000% * 0.0553% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1748 (1.22, 1.66, 40.74 ppm): 4 chemical-shift based assignments, quality = 0.094, support = 7.44, residual support = 445.6: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 99.963% * 99.1210% (0.09 7.44 445.64) = 100.000% kept HG LEU 74 - HB ILE 100 12.48 +/- 0.91 0.022% * 0.3273% (0.12 0.02 0.02) = 0.000% HD2 LYS+ 111 - HB ILE 100 19.48 +/- 6.22 0.015% * 0.3041% (0.11 0.02 0.02) = 0.000% HD2 LYS+ 111 - HD3 PRO 52 24.65 +/- 3.46 0.000% * 0.2476% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1749 (0.86, 1.67, 40.67 ppm): 15 chemical-shift based assignments, quality = 0.0481, support = 7.35, residual support = 438.0: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 96.573% * 57.8562% (0.05 7.44 445.64) = 98.198% kept HB ILE 101 - HD3 PRO 52 6.63 +/- 1.35 2.586% * 39.5949% (0.10 2.29 22.38) = 1.799% kept QG1 VAL 13 - HD3 PRO 52 7.37 +/- 1.10 0.464% * 0.0786% (0.02 0.02 0.02) = 0.001% QG2 VAL 13 - HD3 PRO 52 8.90 +/- 1.41 0.141% * 0.2426% (0.07 0.02 0.02) = 0.001% QG2 ILE 100 - HD3 PRO 52 10.51 +/- 0.95 0.063% * 0.3064% (0.09 0.02 0.02) = 0.000% QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.048% * 0.3489% (0.11 0.02 0.02) = 0.000% QD1 LEU 90 - HD3 PRO 52 12.28 +/- 2.17 0.040% * 0.3168% (0.10 0.02 0.02) = 0.000% QG2 VAL 47 - HD3 PRO 52 10.23 +/- 1.62 0.074% * 0.0982% (0.03 0.02 0.14) = 0.000% QD1 ILE 29 - HD3 PRO 52 15.46 +/- 2.11 0.008% * 0.1090% (0.03 0.02 0.02) = 0.000% QG1 VAL 40 - HD3 PRO 52 16.96 +/- 2.15 0.003% * 0.1090% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 117 - HD3 PRO 52 36.55 +/- 6.76 0.000% * 0.3168% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 117 - HD3 PRO 52 36.81 +/- 6.51 0.000% * 0.2699% (0.08 0.02 0.02) = 0.000% QG2 VAL 122 - HD3 PRO 52 39.66 +/- 8.80 0.000% * 0.2000% (0.06 0.02 0.02) = 0.000% QG2 VAL 125 - HD3 PRO 52 44.80 +/-10.56 0.000% * 0.0982% (0.03 0.02 0.02) = 0.000% QG1 VAL 122 - HD3 PRO 52 39.86 +/- 8.66 0.000% * 0.0545% (0.02 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1750 (4.60, 3.10, 40.11 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 1751 (4.60, 2.62, 40.12 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.12) kept Peak 1753 (2.63, 3.10, 40.14 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.53) kept Peak 1754 (3.11, 3.11, 39.97 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.69) kept HB3 ASP- 25 - HB3 ASP- 25 (0.11) kept Peak 1755 (3.11, 2.62, 40.08 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.54) kept Peak 1756 (2.99, 2.98, 39.88 ppm): 2 diagonal assignments: HE3 LYS+ 110 - HE3 LYS+ 110 (0.77) kept HD3 PRO 52 - HD3 PRO 52 (0.67) kept Peak 1757 (2.76, 2.98, 39.80 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.62) kept Peak 1758 (0.95, 2.97, 39.90 ppm): 22 chemical-shift based assignments, quality = 0.477, support = 7.1, residual support = 403.5: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 78.798% * 43.8642% (0.48 7.44 445.64) = 89.600% kept QD1 LEU 17 - HD3 PRO 52 4.02 +/- 0.73 14.483% * 23.0227% (0.42 4.51 42.31) = 8.644% kept HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 1.893% * 27.4576% (0.67 3.33 39.80) = 1.348% kept QG2 VAL 73 - HD3 PRO 52 6.01 +/- 1.54 4.146% * 3.7858% (0.11 2.92 23.93) = 0.407% QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.187% * 0.1591% (0.65 0.02 0.02) = 0.001% QG1 VAL 105 - HD3 PRO 52 10.18 +/- 1.92 0.191% * 0.1088% (0.44 0.02 0.02) = 0.001% QG2 VAL 99 - HD3 PRO 52 8.75 +/- 1.18 0.133% * 0.0295% (0.12 0.02 0.02) = 0.000% QG1 VAL 105 - HE3 LYS+ 110 14.10 +/- 2.87 0.032% * 0.0942% (0.38 0.02 0.02) = 0.000% QG2 VAL 99 - HE3 LYS+ 110 18.44 +/- 5.14 0.098% * 0.0255% (0.10 0.02 0.02) = 0.000% QG2 ILE 29 - HE3 LYS+ 110 22.54 +/- 8.15 0.012% * 0.1427% (0.58 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.008% * 0.1648% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 PRO 52 15.99 +/- 1.62 0.003% * 0.1682% (0.69 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 PRO 52 17.23 +/- 2.35 0.003% * 0.1552% (0.63 0.02 0.02) = 0.000% HG12 ILE 29 - HE3 LYS+ 110 27.27 +/- 9.66 0.003% * 0.1344% (0.55 0.02 0.02) = 0.000% QD1 LEU 17 - HE3 LYS+ 110 18.02 +/- 3.87 0.002% * 0.0883% (0.36 0.02 0.02) = 0.000% QG2 VAL 62 - HE3 LYS+ 110 24.17 +/- 5.03 0.001% * 0.1377% (0.56 0.02 0.02) = 0.000% QG2 VAL 73 - HE3 LYS+ 110 17.49 +/- 3.90 0.004% * 0.0225% (0.09 0.02 0.02) = 0.000% HG12 ILE 68 - HE3 LYS+ 110 24.20 +/- 5.17 0.001% * 0.1427% (0.58 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 110 22.25 +/- 3.62 0.001% * 0.1021% (0.42 0.02 0.02) = 0.000% HG3 LYS+ 63 - HE3 LYS+ 110 32.71 +/- 6.03 0.000% * 0.1456% (0.59 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE3 LYS+ 110 29.77 +/- 3.12 0.000% * 0.0225% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 120 - HD3 PRO 52 43.42 +/-10.01 0.000% * 0.0259% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1759 (0.95, 2.74, 39.91 ppm): 16 chemical-shift based assignments, quality = 0.426, support = 7.19, residual support = 412.9: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 80.619% * 50.6769% (0.44 7.44 445.64) = 91.898% kept QD1 LEU 17 - HD3 PRO 52 4.02 +/- 0.73 15.695% * 19.3512% (0.27 4.51 42.31) = 6.832% kept HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 1.972% * 28.5671% (0.55 3.33 39.80) = 1.267% kept QD1 LEU 17 - HB3 ASN 15 7.45 +/- 1.51 0.825% * 0.0477% (0.15 0.02 1.38) = 0.001% QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.191% * 0.1597% (0.51 0.02 0.02) = 0.001% QG1 VAL 105 - HD3 PRO 52 10.18 +/- 1.92 0.263% * 0.0931% (0.30 0.02 0.02) = 0.001% QG2 ILE 29 - HB3 ASN 15 12.59 +/- 3.35 0.210% * 0.0954% (0.31 0.02 0.02) = 0.000% QG1 VAL 105 - HB3 ASN 15 12.97 +/- 4.09 0.122% * 0.0518% (0.17 0.02 0.02) = 0.000% HG12 ILE 29 - HB3 ASN 15 15.02 +/- 4.07 0.032% * 0.0852% (0.27 0.02 0.02) = 0.000% HG LEU 74 - HB3 ASN 15 10.90 +/- 1.32 0.029% * 0.0758% (0.24 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 ASN 15 13.41 +/- 2.96 0.018% * 0.0954% (0.31 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.009% * 0.1715% (0.55 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 ASN 15 15.71 +/- 3.56 0.007% * 0.0889% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 PRO 52 15.99 +/- 1.62 0.003% * 0.1845% (0.59 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 PRO 52 17.23 +/- 2.35 0.003% * 0.1531% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB3 ASN 15 22.40 +/- 4.50 0.000% * 0.1027% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1760 (2.99, 2.76, 39.84 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.61) kept Peak 1761 (7.07, 3.35, 39.12 ppm): 6 chemical-shift based assignments, quality = 0.3, support = 5.52, residual support = 308.5: O QD TYR 83 - HB3 TYR 83 2.50 +/- 0.17 79.067% * 27.3809% (0.29 3.46 30.08) = 58.988% kept HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 20.879% * 72.0886% (0.31 8.48 708.91) = 41.011% kept QD TYR 83 - HD3 PRO 52 10.12 +/- 1.71 0.039% * 0.3161% (0.58 0.02 0.02) = 0.000% HE21 GLN 16 - HB3 TYR 83 13.09 +/- 2.41 0.010% * 0.0851% (0.16 0.02 0.02) = 0.000% QE PHE 21 - HD3 PRO 52 14.02 +/- 1.92 0.004% * 0.0861% (0.16 0.02 0.02) = 0.000% QE PHE 21 - HB3 TYR 83 20.53 +/- 4.70 0.000% * 0.0431% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1762 (3.15, 3.15, 39.30 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.79) kept Peak 1763 (3.15, 2.89, 39.20 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.76) kept Peak 1764 (2.91, 3.15, 39.27 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.76) kept Peak 1765 (8.23, 4.37, 39.27 ppm): 13 chemical-shift based assignments, quality = 0.22, support = 2.54, residual support = 36.1: HN VAL 94 - HD3 PRO 52 5.54 +/- 1.30 73.195% * 35.2674% (0.22 2.69 43.15) = 83.306% kept HN LEU 67 - HD3 PRO 52 7.67 +/- 0.81 12.816% * 24.9215% (0.21 1.99 1.32) = 10.308% kept HN SER 49 - HD3 PRO 52 8.97 +/- 0.73 4.852% * 20.6152% (0.27 1.31 0.02) = 3.228% kept HN VAL 105 - HD3 PRO 52 10.38 +/- 1.80 5.510% * 17.6309% (0.21 1.41 0.02) = 3.135% kept HN GLY 58 - HD3 PRO 52 11.05 +/- 1.01 1.357% * 0.2837% (0.24 0.02 0.02) = 0.012% HN GLU- 12 - HD3 PRO 52 13.29 +/- 1.30 0.448% * 0.2116% (0.18 0.02 0.02) = 0.003% HN GLU- 45 - HD3 PRO 52 13.48 +/- 1.50 0.480% * 0.1721% (0.14 0.02 0.02) = 0.003% HN THR 106 - HD3 PRO 52 12.99 +/- 1.88 0.872% * 0.0728% (0.06 0.02 0.02) = 0.002% HN LYS+ 81 - HD3 PRO 52 15.36 +/- 1.48 0.207% * 0.2500% (0.21 0.02 0.02) = 0.002% HN ALA 11 - HD3 PRO 52 14.87 +/- 1.80 0.250% * 0.1984% (0.17 0.02 0.02) = 0.002% HN MET 118 - HD3 PRO 52 36.66 +/- 7.22 0.002% * 0.2619% (0.22 0.02 0.02) = 0.000% HN ASP- 115 - HD3 PRO 52 30.53 +/- 5.31 0.006% * 0.0573% (0.05 0.02 0.02) = 0.000% HN LYS+ 117 - HD3 PRO 52 34.02 +/- 6.94 0.004% * 0.0573% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.08 A, kept. Peak 1766 (8.24, 1.74, 38.80 ppm): 24 chemical-shift based assignments, quality = 0.495, support = 5.58, residual support = 46.0: HN SER 49 - HB ILE 48 3.20 +/- 0.56 76.139% * 69.1687% (0.50 5.68 46.71) = 98.068% kept HN LEU 67 - HB ILE 48 5.92 +/- 2.21 11.738% * 6.3499% (0.67 0.39 11.97) = 1.388% kept HN VAL 94 - HD3 PRO 52 5.54 +/- 1.30 7.837% * 2.3767% (0.04 2.69 43.15) = 0.347% HN LEU 67 - HD3 PRO 52 7.67 +/- 0.81 0.655% * 8.2084% (0.17 1.99 1.32) = 0.100% HN GLN 16 - HD3 PRO 52 7.97 +/- 1.15 0.579% * 6.0295% (0.08 3.02 708.91) = 0.065% HN SER 49 - HD3 PRO 52 8.97 +/- 0.73 0.222% * 4.0011% (0.12 1.31 0.02) = 0.017% HN GLY 58 - HB ILE 48 9.21 +/- 2.58 2.098% * 0.2960% (0.60 0.02 0.02) = 0.012% HN VAL 105 - HD3 PRO 52 10.38 +/- 1.80 0.156% * 1.1017% (0.03 1.41 0.02) = 0.003% HN VAL 94 - HB ILE 48 11.08 +/- 2.87 0.355% * 0.0701% (0.14 0.02 0.02) = 0.000% HN THR 106 - HB ILE 48 18.10 +/- 4.23 0.029% * 0.2960% (0.60 0.02 0.02) = 0.000% HN GLN 16 - HB ILE 48 13.43 +/- 2.84 0.036% * 0.1589% (0.32 0.02 0.02) = 0.000% HN GLY 58 - HD3 PRO 52 11.05 +/- 1.01 0.063% * 0.0745% (0.15 0.02 0.02) = 0.000% HN GLU- 12 - HB ILE 48 18.57 +/- 3.21 0.007% * 0.3473% (0.71 0.02 0.02) = 0.000% HN GLU- 12 - HD3 PRO 52 13.29 +/- 1.30 0.025% * 0.0874% (0.18 0.02 0.02) = 0.000% HN THR 106 - HD3 PRO 52 12.99 +/- 1.88 0.027% * 0.0745% (0.15 0.02 0.02) = 0.000% HN VAL 105 - HB ILE 48 15.53 +/- 2.99 0.017% * 0.0621% (0.13 0.02 0.02) = 0.000% HN LYS+ 81 - HD3 PRO 52 15.36 +/- 1.48 0.010% * 0.0823% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HB ILE 48 21.51 +/- 3.43 0.002% * 0.3271% (0.67 0.02 0.02) = 0.000% HN HIS+ 7 - HB ILE 48 25.09 +/- 4.26 0.001% * 0.1209% (0.25 0.02 0.02) = 0.000% HN HIS+ 7 - HD3 PRO 52 21.58 +/- 2.88 0.003% * 0.0304% (0.06 0.02 0.02) = 0.000% HN MET 118 - HB ILE 48 40.22 +/- 9.58 0.000% * 0.3178% (0.65 0.02 0.02) = 0.000% HN ASP- 115 - HB ILE 48 34.66 +/- 7.10 0.000% * 0.2708% (0.55 0.02 0.02) = 0.000% HN ASP- 115 - HD3 PRO 52 30.53 +/- 5.31 0.000% * 0.0682% (0.14 0.02 0.02) = 0.000% HN MET 118 - HD3 PRO 52 36.66 +/- 7.22 0.000% * 0.0800% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1767 (8.20, 2.80, 38.93 ppm): 32 chemical-shift based assignments, quality = 0.116, support = 2.07, residual support = 10.3: O HN ASN 119 - HB2 ASN 119 3.20 +/- 0.64 30.016% * 9.1981% (0.12 1.70 9.28) = 34.755% kept HN LYS+ 120 - HB2 ASN 119 3.42 +/- 0.74 29.314% * 6.2433% (0.07 2.16 1.93) = 23.038% kept O HN ASN 119 - HB3 ASN 119 3.31 +/- 0.33 17.693% * 8.4539% (0.09 2.15 9.28) = 18.828% kept HN LYS+ 120 - HB3 ASN 119 3.36 +/- 0.59 20.512% * 4.8498% (0.05 2.29 1.93) = 12.522% kept HN VAL 94 - HD3 PRO 52 5.54 +/- 1.30 2.091% * 40.6226% (0.34 2.69 43.15) = 10.694% kept HN VAL 105 - HD3 PRO 52 10.38 +/- 1.80 0.054% * 23.1017% (0.37 1.41 0.02) = 0.157% HN LYS+ 117 - HB2 ASN 119 8.09 +/- 1.33 0.166% * 0.1289% (0.15 0.02 0.02) = 0.003% HN LYS+ 117 - HB3 ASN 119 8.27 +/- 1.14 0.120% * 0.0941% (0.11 0.02 0.02) = 0.001% HN VAL 94 - HB3 ASN 89 11.90 +/- 1.71 0.017% * 0.2822% (0.32 0.02 0.02) = 0.001% HN GLU- 45 - HD3 PRO 52 13.48 +/- 1.50 0.005% * 0.4886% (0.55 0.02 0.02) = 0.000% HN ALA 33 - HD3 PRO 52 16.72 +/- 3.02 0.003% * 0.6365% (0.72 0.02 0.02) = 0.000% HN ALA 11 - HD3 PRO 52 14.87 +/- 1.80 0.002% * 0.4353% (0.49 0.02 0.02) = 0.000% HN VAL 105 - HB3 ASN 89 19.47 +/- 4.73 0.002% * 0.3064% (0.35 0.02 0.02) = 0.000% HN ALA 11 - HB3 ASN 89 22.96 +/- 5.93 0.002% * 0.4073% (0.46 0.02 0.02) = 0.000% HN ALA 33 - HB3 ASN 89 25.50 +/- 5.97 0.001% * 0.5955% (0.67 0.02 0.02) = 0.000% HN GLU- 45 - HB3 ASN 89 22.57 +/- 4.73 0.001% * 0.4571% (0.51 0.02 0.02) = 0.000% HN ALA 33 - HB2 ASN 119 43.16 +/-14.10 0.000% * 0.1222% (0.14 0.02 0.02) = 0.000% HN ALA 33 - HB3 ASN 119 43.13 +/-14.12 0.001% * 0.0892% (0.10 0.02 0.02) = 0.000% HN LYS+ 117 - HD3 PRO 52 34.02 +/- 6.94 0.000% * 0.6714% (0.76 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 ASN 89 40.82 +/- 8.98 0.000% * 0.6281% (0.71 0.02 0.02) = 0.000% HN ASN 119 - HD3 PRO 52 38.85 +/- 8.07 0.000% * 0.5620% (0.63 0.02 0.02) = 0.000% HN ASN 119 - HB3 ASN 89 45.21 +/-10.57 0.000% * 0.5258% (0.59 0.02 0.02) = 0.000% HN ALA 11 - HB2 ASN 119 39.62 +/-12.37 0.000% * 0.0836% (0.09 0.02 0.02) = 0.000% HN ALA 11 - HB3 ASN 119 39.74 +/-12.20 0.000% * 0.0610% (0.07 0.02 0.02) = 0.000% HN GLU- 45 - HB2 ASN 119 45.27 +/-13.00 0.000% * 0.0938% (0.11 0.02 0.02) = 0.000% HN VAL 105 - HB2 ASN 119 34.55 +/- 6.12 0.000% * 0.0629% (0.07 0.02 0.02) = 0.000% HN LYS+ 120 - HD3 PRO 52 41.53 +/- 8.58 0.000% * 0.3017% (0.34 0.02 0.02) = 0.000% HN GLU- 45 - HB3 ASN 119 45.20 +/-12.90 0.000% * 0.0685% (0.08 0.02 0.02) = 0.000% HN LYS+ 120 - HB3 ASN 89 47.67 +/-10.89 0.000% * 0.2822% (0.32 0.02 0.02) = 0.000% HN VAL 105 - HB3 ASN 119 34.58 +/- 6.07 0.000% * 0.0459% (0.05 0.02 0.02) = 0.000% HN VAL 94 - HB2 ASN 119 41.37 +/- 8.11 0.000% * 0.0579% (0.07 0.02 0.02) = 0.000% HN VAL 94 - HB3 ASN 119 41.44 +/- 7.95 0.000% * 0.0423% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1768 (7.64, 2.80, 38.93 ppm): 16 chemical-shift based assignments, quality = 0.493, support = 8.48, residual support = 708.9: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 99.510% * 99.0436% (0.49 8.48 708.91) = 100.000% kept HN TYR 83 - HB3 ASN 89 12.56 +/- 3.17 0.310% * 0.0626% (0.13 0.02 0.02) = 0.000% HD21 ASN 57 - HD3 PRO 52 14.14 +/- 1.87 0.060% * 0.1749% (0.37 0.02 0.02) = 0.000% HN TYR 83 - HD3 PRO 52 13.81 +/- 1.76 0.077% * 0.0711% (0.15 0.02 0.02) = 0.000% HE21 GLN 16 - HB3 ASN 89 17.16 +/- 2.02 0.020% * 0.2058% (0.43 0.02 0.02) = 0.000% HD21 ASN 57 - HB3 ASN 89 23.02 +/- 4.48 0.008% * 0.1540% (0.33 0.02 0.02) = 0.000% HN ASP- 25 - HB3 ASN 89 30.08 +/- 8.14 0.008% * 0.0488% (0.10 0.02 0.02) = 0.000% HN ASP- 25 - HD3 PRO 52 23.15 +/- 3.00 0.003% * 0.0554% (0.12 0.02 0.02) = 0.000% HN ASP- 25 - HB2 ASN 119 43.12 +/-14.50 0.002% * 0.0100% (0.02 0.02 0.02) = 0.000% HN ASP- 25 - HB3 ASN 119 43.11 +/-14.65 0.002% * 0.0090% (0.02 0.02 0.02) = 0.000% HD21 ASN 57 - HB2 ASN 119 40.50 +/-11.47 0.000% * 0.0316% (0.07 0.02 0.02) = 0.000% HE21 GLN 16 - HB2 ASN 119 39.31 +/- 8.76 0.000% * 0.0422% (0.09 0.02 0.02) = 0.000% HE21 GLN 16 - HB3 ASN 119 39.39 +/- 8.58 0.000% * 0.0380% (0.08 0.02 0.02) = 0.000% HD21 ASN 57 - HB3 ASN 119 40.51 +/-11.34 0.000% * 0.0284% (0.06 0.02 0.02) = 0.000% HN TYR 83 - HB2 ASN 119 39.20 +/- 8.74 0.000% * 0.0128% (0.03 0.02 0.02) = 0.000% HN TYR 83 - HB3 ASN 119 39.23 +/- 8.99 0.000% * 0.0116% (0.02 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 1769 (7.07, 2.33, 39.09 ppm): 6 chemical-shift based assignments, quality = 0.269, support = 5.0, residual support = 239.0: O QD TYR 83 - HB2 TYR 83 2.50 +/- 0.16 77.301% * 39.5284% (0.30 3.46 30.08) = 69.218% kept HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 22.658% * 59.9722% (0.19 8.48 708.91) = 30.782% kept QD TYR 83 - HD3 PRO 52 10.12 +/- 1.71 0.030% * 0.2474% (0.33 0.02 0.02) = 0.000% HE21 GLN 16 - HB2 TYR 83 12.82 +/- 2.13 0.007% * 0.1307% (0.17 0.02 0.02) = 0.000% QE PHE 21 - HD3 PRO 52 14.02 +/- 1.92 0.003% * 0.0631% (0.08 0.02 0.02) = 0.000% QE PHE 21 - HB2 TYR 83 20.32 +/- 4.43 0.000% * 0.0582% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1770 (6.89, 2.79, 38.95 ppm): 12 chemical-shift based assignments, quality = 0.161, support = 1.76, residual support = 9.28: O HD21 ASN 119 - HB2 ASN 119 2.59 +/- 0.51 61.037% * 52.5561% (0.19 1.56 9.28) = 73.406% kept O HD21 ASN 119 - HB3 ASN 119 2.85 +/- 0.49 38.951% * 29.8361% (0.07 2.28 9.28) = 26.593% kept HD22 ASN 15 - HB3 ASN 89 19.98 +/- 5.84 0.005% * 2.8273% (0.81 0.02 0.02) = 0.000% HD22 ASN 15 - HD3 PRO 52 12.49 +/- 1.57 0.004% * 2.4255% (0.69 0.02 0.02) = 0.000% QD PHE 21 - HD3 PRO 52 14.09 +/- 1.34 0.002% * 2.5357% (0.73 0.02 0.02) = 0.000% QD PHE 21 - HB3 ASN 89 21.52 +/- 4.48 0.000% * 2.9558% (0.85 0.02 0.02) = 0.000% QD PHE 21 - HB2 ASN 119 37.60 +/-11.52 0.000% * 0.7767% (0.22 0.02 0.02) = 0.000% HD21 ASN 119 - HD3 PRO 52 39.90 +/- 8.09 0.000% * 2.1947% (0.63 0.02 0.02) = 0.000% QD PHE 21 - HB3 ASN 119 37.63 +/-11.51 0.000% * 0.3019% (0.09 0.02 0.02) = 0.000% HD22 ASN 15 - HB2 ASN 119 39.67 +/-10.78 0.000% * 0.7430% (0.21 0.02 0.02) = 0.000% HD21 ASN 119 - HB3 ASN 89 45.95 +/-10.41 0.000% * 2.5583% (0.73 0.02 0.02) = 0.000% HD22 ASN 15 - HB3 ASN 119 39.70 +/-10.94 0.000% * 0.2888% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1771 (4.72, 2.80, 38.92 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 1772 (3.35, 3.35, 39.08 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.79) kept HB3 TYR 83 - HB3 TYR 83 (0.24) kept Peak 1773 (3.35, 2.33, 39.07 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.47) kept Peak 1779 (2.81, 2.75, 39.03 ppm): 3 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.65) kept HB3 ASN 89 - HB3 ASN 89 (0.10) kept HB2 ASN 119 - HB2 ASN 119 (0.04) kept Peak 1781 (2.79, 2.82, 39.01 ppm): 3 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.67) kept HB3 ASN 89 - HB3 ASN 89 (0.37) kept HB2 ASN 119 - HB2 ASN 119 (0.09) kept Peak 1786 (2.33, 3.35, 39.10 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.47) kept Peak 1787 (2.33, 2.33, 39.10 ppm): 2 diagonal assignments: HB2 TYR 83 - HB2 TYR 83 (0.47) kept HD3 PRO 52 - HD3 PRO 52 (0.28) kept Peak 1788 (1.91, 1.90, 38.95 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 1790 (0.39, 1.74, 38.81 ppm): 6 chemical-shift based assignments, quality = 0.664, support = 5.22, residual support = 97.2: O T QD1 ILE 48 - HB ILE 48 2.56 +/- 0.32 38.039% * 72.4748% (0.70 10.00 5.37 97.30) = 84.470% kept O HG12 ILE 48 - HB ILE 48 2.86 +/- 0.23 18.757% * 14.1585% (0.70 1.00 3.91 97.30) = 8.137% kept O HG13 ILE 48 - HB ILE 48 2.49 +/- 0.24 42.860% * 5.5862% (0.22 1.00 4.90 97.30) = 7.336% kept T QD1 ILE 48 - HD3 PRO 52 7.27 +/- 1.93 0.237% * 7.7562% (0.18 10.00 0.84 1.15) = 0.056% HG12 ILE 48 - HD3 PRO 52 9.02 +/- 2.13 0.047% * 0.0184% (0.18 1.00 0.02 1.15) = 0.000% HG13 ILE 48 - HD3 PRO 52 8.99 +/- 2.13 0.060% * 0.0058% (0.06 1.00 0.02 1.15) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1791 (7.31, 1.74, 38.80 ppm): 16 chemical-shift based assignments, quality = 0.495, support = 6.21, residual support = 162.3: O HN ILE 48 - HB ILE 48 2.47 +/- 0.41 77.789% * 67.9364% (0.53 5.94 97.30) = 89.367% kept HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 20.688% * 30.3772% (0.17 8.48 708.91) = 10.627% kept HN VAL 47 - HB ILE 48 5.07 +/- 0.48 1.037% * 0.2666% (0.62 0.02 8.63) = 0.005% HE21 GLN 16 - HB ILE 48 10.66 +/- 2.15 0.062% * 0.3080% (0.72 0.02 0.02) = 0.000% HZ2 TRP 51 - HD3 PRO 52 6.96 +/- 0.97 0.256% * 0.0215% (0.05 0.02 37.40) = 0.000% QD PHE 34 - HB ILE 48 11.04 +/- 1.87 0.015% * 0.2418% (0.56 0.02 0.02) = 0.000% QE PHE 34 - HB ILE 48 10.23 +/- 2.26 0.031% * 0.0926% (0.22 0.02 0.02) = 0.000% HZ2 TRP 51 - HB ILE 48 11.97 +/- 2.47 0.030% * 0.0926% (0.22 0.02 0.30) = 0.000% HN ILE 48 - HD3 PRO 52 9.91 +/- 1.15 0.038% * 0.0532% (0.12 0.02 1.15) = 0.000% HZ PHE 34 - HB ILE 48 11.43 +/- 2.81 0.021% * 0.0926% (0.22 0.02 0.02) = 0.000% HN VAL 47 - HD3 PRO 52 11.91 +/- 1.18 0.013% * 0.0621% (0.14 0.02 0.14) = 0.000% HN ARG+ 84 - HD3 PRO 52 14.76 +/- 1.32 0.003% * 0.0672% (0.16 0.02 0.02) = 0.000% QD PHE 34 - HD3 PRO 52 13.49 +/- 1.34 0.004% * 0.0563% (0.13 0.02 0.02) = 0.000% QE PHE 34 - HD3 PRO 52 12.24 +/- 1.70 0.007% * 0.0215% (0.05 0.02 0.02) = 0.000% HN ARG+ 84 - HB ILE 48 20.43 +/- 3.60 0.001% * 0.2888% (0.67 0.02 0.02) = 0.000% HZ PHE 34 - HD3 PRO 52 13.30 +/- 2.36 0.005% * 0.0215% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1792 (2.99, 2.98, 38.76 ppm): 2 diagonal assignments: HB3 ASN 76 - HB3 ASN 76 (0.87) kept HD3 PRO 52 - HD3 PRO 52 (0.82) kept Peak 1795 (1.80, 1.80, 38.68 ppm): 2 diagonal assignments: HB3 LYS+ 111 - HB3 LYS+ 111 (0.93) kept HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1798 (1.47, 1.80, 38.67 ppm): 8 chemical-shift based assignments, quality = 0.0606, support = 5.36, residual support = 192.3: O T HG3 PRO 52 - HD3 PRO 52 2.51 +/- 0.28 53.604% * 53.0015% (0.07 10.00 3.89 13.08) = 58.566% kept T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 46.203% * 43.5024% (0.05 10.00 7.44 445.64) = 41.432% kept T QB ALA 70 - HD3 PRO 52 8.90 +/- 1.36 0.059% * 1.4896% (0.18 10.00 0.02 0.02) = 0.002% HB3 LEU 67 - HD3 PRO 52 8.14 +/- 1.14 0.133% * 0.1540% (0.19 1.00 0.02 1.32) = 0.000% QB ALA 70 - HB3 LYS+ 111 22.15 +/- 4.77 0.001% * 0.6908% (0.85 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 LYS+ 111 29.47 +/- 3.89 0.000% * 0.7142% (0.88 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 111 23.34 +/- 3.17 0.000% * 0.2017% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 LYS+ 111 24.12 +/- 3.40 0.000% * 0.2458% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1799 (0.82, 1.80, 38.70 ppm): 30 chemical-shift based assignments, quality = 0.203, support = 4.52, residual support = 156.6: T QG1 VAL 94 - HD3 PRO 52 3.72 +/- 1.72 23.383% * 38.7581% (0.21 10.00 3.22 43.15) = 43.692% kept T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 43.742% * 13.7171% (0.07 10.00 7.44 445.64) = 28.927% kept T QD2 LEU 17 - HD3 PRO 52 4.77 +/- 1.45 11.718% * 36.7452% (0.20 10.00 4.30 42.31) = 20.759% kept O HG3 LYS+ 111 - HB3 LYS+ 111 2.90 +/- 0.15 20.108% * 6.8222% (0.74 1.00 1.00 0.10) = 6.614% kept T QD2 LEU 67 - HD3 PRO 52 6.29 +/- 1.22 0.451% * 0.2356% (0.13 10.00 0.02 1.32) = 0.005% T QG1 VAL 13 - HD3 PRO 52 7.37 +/- 1.10 0.085% * 0.3369% (0.18 10.00 0.02 0.02) = 0.001% HG3 LYS+ 113 - HB3 LYS+ 111 7.64 +/- 1.14 0.114% * 0.1770% (0.96 1.00 0.02 0.02) = 0.001% HG2 LYS+ 113 - HB3 LYS+ 111 7.96 +/- 1.10 0.068% * 0.1750% (0.95 1.00 0.02 0.02) = 0.001% T QG2 VAL 13 - HD3 PRO 52 8.90 +/- 1.41 0.030% * 0.1458% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 93 - HD3 PRO 52 6.82 +/- 1.19 0.259% * 0.0160% (0.09 1.00 0.02 0.02) = 0.000% T QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.011% * 0.3231% (0.17 10.00 0.02 0.02) = 0.000% QD1 ILE 100 - HB3 LYS+ 111 14.79 +/- 5.46 0.014% * 0.1485% (0.80 1.00 0.02 0.02) = 0.000% T QD2 LEU 90 - HD3 PRO 52 13.26 +/- 2.09 0.003% * 0.3369% (0.18 10.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB3 LYS+ 111 19.75 +/- 5.60 0.003% * 0.1549% (0.84 1.00 0.02 0.02) = 0.000% T QD1 ILE 29 - HD3 PRO 52 15.46 +/- 2.11 0.002% * 0.2969% (0.16 10.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB3 LYS+ 111 20.33 +/- 5.83 0.004% * 0.0670% (0.36 1.00 0.02 0.02) = 0.000% QD1 ILE 29 - HB3 LYS+ 111 24.24 +/- 8.08 0.001% * 0.1364% (0.74 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB3 LYS+ 111 19.35 +/- 3.67 0.000% * 0.1689% (0.91 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD3 PRO 52 23.57 +/- 3.94 0.000% * 0.2969% (0.16 10.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 LYS+ 111 17.91 +/- 2.37 0.001% * 0.0551% (0.30 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HB3 LYS+ 111 21.57 +/- 3.28 0.000% * 0.1781% (0.96 1.00 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 LYS+ 111 17.61 +/- 2.57 0.001% * 0.0353% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LYS+ 111 25.68 +/- 4.66 0.000% * 0.1549% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB3 LYS+ 111 23.92 +/- 3.13 0.000% * 0.1083% (0.59 1.00 0.02 0.02) = 0.000% QB ALA 93 - HB3 LYS+ 111 22.35 +/- 3.35 0.000% * 0.0734% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 111 23.34 +/- 3.17 0.000% * 0.0630% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HD3 PRO 52 27.15 +/- 5.60 0.000% * 0.0385% (0.21 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HD3 PRO 52 27.60 +/- 5.75 0.000% * 0.0381% (0.21 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 117 - HD3 PRO 52 36.81 +/- 6.51 0.000% * 0.1199% (0.06 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 117 - HD3 PRO 52 36.55 +/- 6.76 0.000% * 0.0769% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1800 (0.73, 1.74, 38.76 ppm): 24 chemical-shift based assignments, quality = 0.417, support = 6.22, residual support = 109.5: O QG2 ILE 48 - HB ILE 48 2.12 +/- 0.01 59.402% * 68.0769% (0.44 6.23 97.30) = 95.003% kept HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 28.595% * 5.5427% (0.03 7.44 445.64) = 3.724% kept QD1 ILE 68 - HD3 PRO 52 4.81 +/- 1.25 3.395% * 13.2048% (0.17 3.03 39.80) = 1.053% kept QG2 ILE 101 - HD3 PRO 52 5.19 +/- 1.07 1.046% * 7.8406% (0.10 3.00 22.38) = 0.193% HG LEU 67 - HB ILE 48 7.01 +/- 3.41 6.641% * 0.0794% (0.16 0.02 11.97) = 0.012% QG2 ILE 48 - HD3 PRO 52 6.71 +/- 1.52 0.185% * 2.6695% (0.13 0.84 1.15) = 0.012% HG3 LYS+ 66 - HB ILE 48 7.22 +/- 1.69 0.486% * 0.2059% (0.41 0.02 0.20) = 0.002% QD1 ILE 68 - HB ILE 48 8.40 +/- 1.83 0.085% * 0.3011% (0.60 0.02 0.02) = 0.001% HG2 PRO 59 - HB ILE 48 10.21 +/- 3.90 0.071% * 0.0885% (0.18 0.02 0.02) = 0.000% QG2 ILE 101 - HB ILE 48 10.96 +/- 2.27 0.020% * 0.1802% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 66 - HD3 PRO 52 7.44 +/- 0.94 0.043% * 0.0597% (0.12 0.02 0.17) = 0.000% QG2 VAL 40 - HB ILE 48 11.77 +/- 1.62 0.004% * 0.3176% (0.63 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 48 10.34 +/- 1.97 0.011% * 0.0514% (0.10 0.02 0.02) = 0.000% HG LEU 67 - HD3 PRO 52 9.46 +/- 1.21 0.010% * 0.0230% (0.05 0.02 1.32) = 0.000% QD1 LEU 9 - HB ILE 48 19.56 +/- 4.96 0.001% * 0.2549% (0.51 0.02 0.02) = 0.000% QD2 LEU 9 - HB ILE 48 19.63 +/- 4.25 0.000% * 0.3011% (0.60 0.02 0.02) = 0.000% QD2 LEU 9 - HD3 PRO 52 16.32 +/- 2.94 0.001% * 0.0872% (0.17 0.02 0.02) = 0.000% QD1 LEU 9 - HD3 PRO 52 16.41 +/- 2.84 0.001% * 0.0739% (0.15 0.02 0.02) = 0.000% HG2 PRO 59 - HD3 PRO 52 13.27 +/- 2.24 0.002% * 0.0256% (0.05 0.02 0.02) = 0.000% QG2 VAL 40 - HD3 PRO 52 16.97 +/- 2.49 0.000% * 0.0920% (0.18 0.02 0.02) = 0.000% HB2 LEU 9 - HB ILE 48 22.53 +/- 4.99 0.000% * 0.0885% (0.18 0.02 0.02) = 0.000% HB2 LEU 9 - HD3 PRO 52 18.36 +/- 3.14 0.000% * 0.0256% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 120 - HB ILE 48 45.89 +/-12.19 0.000% * 0.3176% (0.63 0.02 0.02) = 0.000% HG2 LYS+ 120 - HD3 PRO 52 42.87 +/- 9.40 0.000% * 0.0920% (0.18 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 1801 (7.42, 2.06, 37.59 ppm): 3 chemical-shift based assignments, quality = 0.38, support = 8.48, residual support = 708.9: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 99.891% * 99.7316% (0.38 8.48 708.91) = 100.000% kept HN THR 61 - HD3 PRO 52 13.93 +/- 0.98 0.063% * 0.1800% (0.29 0.02 0.02) = 0.000% HN GLU- 64 - HD3 PRO 52 14.43 +/- 1.00 0.046% * 0.0884% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1802 (4.27, 2.28, 37.56 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.22) kept Peak 1803 (4.27, 2.06, 37.52 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.16) kept Peak 1804 (2.29, 2.05, 37.57 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.21) kept Peak 1805 (2.05, 2.28, 37.45 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.20) kept Peak 1806 (2.05, 2.06, 37.58 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 1807 (0.36, 4.33, 37.62 ppm): 1 chemical-shift based assignment, quality = 0.204, support = 0.02, residual support = 1.15: HG13 ILE 48 - HD3 PRO 52 8.99 +/- 2.13 100.000% *100.0000% (0.20 0.02 1.15) = 100.000% kept Distance limit 5.50 A violated in 18 structures by 3.50 A, eliminated. Peak unassigned. Peak 1808 (7.64, 2.89, 37.38 ppm): 3 chemical-shift based assignments, quality = 0.592, support = 8.48, residual support = 708.9: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 99.863% * 99.7609% (0.59 8.48 708.91) = 100.000% kept HD21 ASN 57 - HD3 PRO 52 14.14 +/- 1.87 0.060% * 0.1373% (0.35 0.02 0.02) = 0.000% HN TYR 83 - HD3 PRO 52 13.81 +/- 1.76 0.077% * 0.1018% (0.26 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 1809 (4.40, 2.90, 37.38 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.30) kept Peak 1810 (2.90, 2.90, 37.37 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.87) kept Peak 1811 (1.15, 1.89, 37.18 ppm): 9 chemical-shift based assignments, quality = 0.279, support = 7.35, residual support = 440.1: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 83.920% * 87.8936% (0.28 7.44 445.64) = 98.761% kept HB2 LEU 74 - HD3 PRO 52 4.52 +/- 1.01 8.648% * 7.5563% (0.05 3.64 445.64) = 0.875% QG2 THR 96 - HD3 PRO 52 5.87 +/- 2.15 7.212% * 3.7686% (0.06 1.43 3.10) = 0.364% HB3 LYS+ 66 - HD3 PRO 52 8.52 +/- 1.32 0.170% * 0.0366% (0.04 0.02 0.17) = 0.000% HG3 PRO 59 - HD3 PRO 52 13.24 +/- 1.97 0.016% * 0.1343% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 32 - HD3 PRO 52 15.29 +/- 2.78 0.013% * 0.1629% (0.20 0.02 0.02) = 0.000% QG2 THR 106 - HD3 PRO 52 12.59 +/- 1.56 0.017% * 0.0591% (0.07 0.02 0.02) = 0.000% QB ALA 33 - HD3 PRO 52 15.02 +/- 2.50 0.005% * 0.1534% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 52 24.95 +/- 3.52 0.000% * 0.2351% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1812 (8.50, 2.22, 37.05 ppm): 24 chemical-shift based assignments, quality = 0.244, support = 3.21, residual support = 1.33: HN GLU- 18 - HD3 PRO 52 6.16 +/- 0.80 63.785% * 93.0944% (0.24 3.22 1.33) = 99.902% kept HN GLY 92 - HD3 PRO 52 10.37 +/- 1.56 7.085% * 0.1609% (0.07 0.02 0.02) = 0.019% HN HIS+ 4 - HG3 GLU- 107 25.56 +/-10.44 1.393% * 0.6310% (0.27 0.02 0.02) = 0.015% HN GLU- 10 - HG3 GLU- 107 21.29 +/- 8.25 1.462% * 0.4582% (0.19 0.02 0.02) = 0.011% HN GLU- 18 - HG3 GLU- 75 11.27 +/- 2.05 3.388% * 0.1424% (0.06 0.02 0.02) = 0.008% HN GLU- 18 - HG3 GLU- 54 12.37 +/- 2.71 2.490% * 0.1722% (0.07 0.02 0.02) = 0.007% HN HIS+ 4 - HG3 GLU- 109 25.57 +/-11.54 0.858% * 0.4247% (0.18 0.02 0.02) = 0.006% HN GLU- 10 - HG3 GLU- 109 21.91 +/- 9.19 1.092% * 0.3084% (0.13 0.02 0.02) = 0.006% HN GLU- 18 - HG2 GLU- 56 14.76 +/- 3.37 1.778% * 0.1791% (0.08 0.02 0.02) = 0.005% HN GLY 92 - HG2 GLU- 56 15.55 +/- 5.34 5.136% * 0.0498% (0.02 0.02 0.02) = 0.004% HN GLY 92 - HG3 GLU- 75 13.13 +/- 3.91 5.809% * 0.0396% (0.02 0.02 0.02) = 0.004% HN GLY 92 - HG3 GLU- 54 15.63 +/- 4.01 3.972% * 0.0479% (0.02 0.02 0.02) = 0.003% HN GLU- 10 - HD3 PRO 52 17.27 +/- 2.06 0.181% * 0.8166% (0.34 0.02 0.02) = 0.002% HN GLU- 10 - HG3 GLU- 75 18.79 +/- 4.79 0.456% * 0.2009% (0.08 0.02 0.02) = 0.002% HN GLU- 18 - HG3 GLU- 107 17.56 +/- 3.07 0.262% * 0.3247% (0.14 0.02 0.02) = 0.001% HN GLU- 18 - HG3 GLU- 109 20.30 +/- 4.22 0.224% * 0.2185% (0.09 0.02 0.02) = 0.001% HN GLU- 10 - HG3 GLU- 54 21.42 +/- 4.73 0.149% * 0.2430% (0.10 0.02 0.02) = 0.001% HN HIS+ 4 - HD3 PRO 52 24.31 +/- 3.32 0.028% * 1.1246% (0.47 0.02 0.02) = 0.001% HN GLY 92 - HG3 GLU- 107 21.49 +/- 5.01 0.220% * 0.0903% (0.04 0.02 0.02) = 0.000% HN GLU- 10 - HG2 GLU- 56 23.85 +/- 4.53 0.056% * 0.2527% (0.11 0.02 0.02) = 0.000% HN HIS+ 4 - HG3 GLU- 75 25.74 +/- 6.19 0.032% * 0.2767% (0.12 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 109 24.43 +/- 5.31 0.116% * 0.0608% (0.03 0.02 0.02) = 0.000% HN HIS+ 4 - HG3 GLU- 54 28.02 +/- 5.13 0.020% * 0.3347% (0.14 0.02 0.02) = 0.000% HN HIS+ 4 - HG2 GLU- 56 30.01 +/- 4.75 0.009% * 0.3480% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 10 structures by 0.72 A, eliminated. Peak unassigned. Peak 1814 (8.22, 2.46, 36.88 ppm): 36 chemical-shift based assignments, quality = 0.427, support = 3.3, residual support = 20.7: HN GLU- 45 - HG3 GLU- 45 3.86 +/- 0.61 41.719% * 23.1934% (0.46 3.45 16.97) = 58.994% kept HN GLU- 45 - HG2 GLU- 45 4.08 +/- 0.39 30.638% * 13.2334% (0.26 3.50 16.97) = 24.720% kept HN VAL 94 - HD3 PRO 52 5.54 +/- 1.30 9.917% * 24.7191% (0.62 2.69 43.15) = 14.946% kept HN LEU 67 - HD3 PRO 52 7.67 +/- 0.81 0.945% * 12.0253% (0.41 1.99 1.32) = 0.693% HN VAL 105 - HD3 PRO 52 10.38 +/- 1.80 0.412% * 12.5792% (0.61 1.41 0.02) = 0.316% HN SER 49 - HD3 PRO 52 8.97 +/- 0.73 0.309% * 11.2656% (0.59 1.31 0.02) = 0.212% HN SER 49 - HG3 GLU- 45 6.34 +/- 1.50 6.439% * 0.1698% (0.58 0.02 0.02) = 0.067% HN SER 49 - HG2 GLU- 45 6.15 +/- 1.14 4.425% * 0.0956% (0.33 0.02 0.02) = 0.026% HN LEU 67 - HG2 GLU- 45 9.96 +/- 3.24 3.352% * 0.0668% (0.23 0.02 0.02) = 0.014% HN LEU 67 - HG3 GLU- 45 10.06 +/- 3.10 1.056% * 0.1188% (0.40 0.02 0.02) = 0.008% HN GLY 58 - HG3 GLU- 45 12.97 +/- 2.83 0.172% * 0.1422% (0.48 0.02 0.02) = 0.001% HN GLY 58 - HG2 GLU- 45 13.13 +/- 3.26 0.223% * 0.0800% (0.27 0.02 0.02) = 0.001% HN VAL 94 - HG3 GLU- 45 14.93 +/- 3.14 0.071% * 0.1807% (0.61 0.02 0.02) = 0.001% HN GLY 58 - HD3 PRO 52 11.05 +/- 1.01 0.089% * 0.1444% (0.49 0.02 0.02) = 0.001% HN VAL 94 - HG2 GLU- 45 14.77 +/- 3.04 0.043% * 0.1017% (0.35 0.02 0.02) = 0.000% HN GLU- 45 - HD3 PRO 52 13.48 +/- 1.50 0.030% * 0.1366% (0.46 0.02 0.02) = 0.000% HN GLU- 12 - HD3 PRO 52 13.29 +/- 1.30 0.034% * 0.0968% (0.33 0.02 0.02) = 0.000% HN ALA 11 - HD3 PRO 52 14.87 +/- 1.80 0.017% * 0.1520% (0.52 0.02 0.02) = 0.000% HN LYS+ 81 - HD3 PRO 52 15.36 +/- 1.48 0.013% * 0.1206% (0.41 0.02 0.02) = 0.000% HN VAL 105 - HG3 GLU- 45 19.42 +/- 4.05 0.008% * 0.1756% (0.60 0.02 0.02) = 0.000% HN ALA 11 - HG3 GLU- 45 22.33 +/- 4.79 0.009% * 0.1496% (0.51 0.02 0.02) = 0.000% HN THR 106 - HD3 PRO 52 12.99 +/- 1.88 0.039% * 0.0269% (0.09 0.02 0.02) = 0.000% HN ALA 11 - HG2 GLU- 45 22.30 +/- 4.88 0.008% * 0.0842% (0.29 0.02 0.02) = 0.000% HN VAL 105 - HG2 GLU- 45 19.37 +/- 4.15 0.007% * 0.0988% (0.34 0.02 0.02) = 0.000% HN GLU- 12 - HG3 GLU- 45 21.55 +/- 3.88 0.004% * 0.0953% (0.32 0.02 0.02) = 0.000% HN GLU- 12 - HG2 GLU- 45 21.48 +/- 3.84 0.004% * 0.0536% (0.18 0.02 0.02) = 0.000% HN THR 106 - HG3 GLU- 45 21.74 +/- 5.29 0.007% * 0.0265% (0.09 0.02 0.02) = 0.000% HN THR 106 - HG2 GLU- 45 21.64 +/- 5.57 0.007% * 0.0149% (0.05 0.02 0.02) = 0.000% HN LYS+ 81 - HG3 GLU- 45 25.59 +/- 3.92 0.001% * 0.1188% (0.40 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 GLU- 45 25.40 +/- 4.06 0.001% * 0.0668% (0.23 0.02 0.02) = 0.000% HN MET 118 - HG3 GLU- 45 42.64 +/-11.88 0.000% * 0.1267% (0.43 0.02 0.02) = 0.000% HN LYS+ 117 - HG3 GLU- 45 40.27 +/-11.33 0.001% * 0.0544% (0.19 0.02 0.02) = 0.000% HN MET 118 - HG2 GLU- 45 42.67 +/-11.92 0.000% * 0.0713% (0.24 0.02 0.02) = 0.000% HN MET 118 - HD3 PRO 52 36.66 +/- 7.22 0.000% * 0.1286% (0.44 0.02 0.02) = 0.000% HN LYS+ 117 - HG2 GLU- 45 40.30 +/-11.35 0.000% * 0.0306% (0.10 0.02 0.02) = 0.000% HN LYS+ 117 - HD3 PRO 52 34.02 +/- 6.94 0.000% * 0.0553% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1815 (8.23, 2.13, 36.88 ppm): 26 chemical-shift based assignments, quality = 0.365, support = 2.09, residual support = 23.2: HN VAL 94 - HD3 PRO 52 5.54 +/- 1.30 34.834% * 27.3741% (0.33 2.69 43.15) = 50.288% kept HN GLY 58 - HG3 GLU- 56 5.13 +/- 1.43 44.303% * 17.4547% (0.40 1.42 3.55) = 40.782% kept HN LEU 67 - HD3 PRO 52 7.67 +/- 0.81 4.406% * 21.2362% (0.35 1.99 1.32) = 4.934% kept HN VAL 105 - HD3 PRO 52 10.38 +/- 1.80 3.022% * 13.6242% (0.32 1.41 0.02) = 2.171% kept HN SER 49 - HD3 PRO 52 8.97 +/- 0.73 1.926% * 17.0285% (0.43 1.31 0.02) = 1.729% kept HN LEU 67 - HG3 GLU- 56 9.38 +/- 2.12 4.173% * 0.2194% (0.36 0.02 0.02) = 0.048% HN THR 106 - HG3 GLU- 56 16.51 +/- 5.36 4.118% * 0.0683% (0.11 0.02 0.02) = 0.015% HN SER 49 - HG3 GLU- 56 12.74 +/- 2.89 0.807% * 0.2685% (0.44 0.02 0.02) = 0.011% HN GLY 58 - HD3 PRO 52 11.05 +/- 1.01 0.597% * 0.2386% (0.39 0.02 0.02) = 0.008% HN VAL 105 - HG3 GLU- 56 15.31 +/- 4.31 0.316% * 0.1989% (0.33 0.02 0.02) = 0.003% HN VAL 94 - HG3 GLU- 56 13.98 +/- 3.63 0.266% * 0.2094% (0.34 0.02 0.02) = 0.003% HN GLU- 12 - HD3 PRO 52 13.29 +/- 1.30 0.171% * 0.1827% (0.30 0.02 0.02) = 0.002% HN THR 106 - HD3 PRO 52 12.99 +/- 1.88 0.470% * 0.0663% (0.11 0.02 0.02) = 0.002% HN GLU- 45 - HD3 PRO 52 13.48 +/- 1.50 0.201% * 0.1295% (0.21 0.02 0.02) = 0.001% HN GLU- 45 - HG3 GLU- 56 15.42 +/- 3.48 0.151% * 0.1333% (0.22 0.02 0.02) = 0.001% HN LYS+ 81 - HD3 PRO 52 15.36 +/- 1.48 0.089% * 0.2130% (0.35 0.02 0.02) = 0.001% HN ALA 11 - HD3 PRO 52 14.87 +/- 1.80 0.090% * 0.1506% (0.25 0.02 0.02) = 0.001% HN LYS+ 81 - HG3 GLU- 56 21.29 +/- 3.98 0.028% * 0.2194% (0.36 0.02 0.02) = 0.000% HN GLU- 12 - HG3 GLU- 56 20.86 +/- 3.87 0.018% * 0.1882% (0.31 0.02 0.02) = 0.000% HN ALA 11 - HG3 GLU- 56 22.17 +/- 4.15 0.007% * 0.1551% (0.26 0.02 0.02) = 0.000% HN MET 118 - HG3 GLU- 56 38.05 +/- 8.55 0.001% * 0.2288% (0.38 0.02 0.02) = 0.000% HN MET 118 - HD3 PRO 52 36.66 +/- 7.22 0.001% * 0.2222% (0.37 0.02 0.02) = 0.000% HN ASP- 115 - HG3 GLU- 56 32.14 +/- 6.74 0.003% * 0.0542% (0.09 0.02 0.02) = 0.000% HN ASP- 115 - HD3 PRO 52 30.53 +/- 5.31 0.002% * 0.0526% (0.09 0.02 0.02) = 0.000% HN LYS+ 117 - HG3 GLU- 56 35.46 +/- 8.30 0.002% * 0.0423% (0.07 0.02 0.02) = 0.000% HN LYS+ 117 - HD3 PRO 52 34.02 +/- 6.94 0.001% * 0.0410% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1816 (5.43, 4.31, 36.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1817 (4.80, 2.21, 36.97 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 1818 (4.81, 1.89, 37.06 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 1819 (3.87, 2.13, 36.90 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.31) kept Peak 1820 (2.46, 2.13, 36.97 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.29) kept Peak 1821 (2.22, 1.89, 37.10 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.14) kept Peak 1823 (1.89, 1.89, 37.09 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 1824 (0.96, 2.13, 36.88 ppm): 16 chemical-shift based assignments, quality = 0.309, support = 7.26, residual support = 422.2: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 76.247% * 56.7069% (0.32 7.44 445.64) = 94.207% kept QD1 LEU 17 - HD3 PRO 52 4.02 +/- 0.73 14.627% * 14.6778% (0.14 4.51 42.31) = 4.678% kept HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 1.869% * 26.8206% (0.33 3.33 39.80) = 1.092% kept QG2 VAL 62 - HG3 GLU- 56 7.05 +/- 2.84 6.537% * 0.1478% (0.31 0.02 0.02) = 0.021% QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.183% * 0.1447% (0.30 0.02 0.02) = 0.001% QG1 VAL 105 - HD3 PRO 52 10.18 +/- 1.92 0.237% * 0.0719% (0.15 0.02 0.02) = 0.000% QG1 VAL 105 - HG3 GLU- 56 13.99 +/- 4.29 0.168% * 0.0734% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG3 GLU- 56 12.89 +/- 3.17 0.043% * 0.1867% (0.39 0.02 0.02) = 0.000% HG12 ILE 68 - HG3 GLU- 56 12.18 +/- 2.79 0.045% * 0.1645% (0.34 0.02 0.02) = 0.000% HG LEU 74 - HG3 GLU- 56 12.45 +/- 2.51 0.012% * 0.1557% (0.32 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.008% * 0.1610% (0.33 0.02 0.02) = 0.000% QD1 LEU 17 - HG3 GLU- 56 12.01 +/- 2.30 0.017% * 0.0664% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 PRO 52 15.99 +/- 1.62 0.003% * 0.1828% (0.38 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 PRO 52 17.23 +/- 2.35 0.003% * 0.1363% (0.28 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 GLU- 56 19.87 +/- 3.54 0.001% * 0.1645% (0.34 0.02 0.02) = 0.000% HG12 ILE 29 - HG3 GLU- 56 23.91 +/- 4.18 0.000% * 0.1392% (0.29 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1825 (9.09, 2.27, 36.54 ppm): 6 chemical-shift based assignments, quality = 0.203, support = 4.12, residual support = 10.5: HN GLU- 54 - HD3 PRO 52 5.34 +/- 0.88 61.644% * 98.6462% (0.20 4.12 10.53) = 99.882% kept HN LYS+ 66 - HG2 GLU- 56 8.22 +/- 3.27 20.706% * 0.1857% (0.08 0.02 0.02) = 0.063% HN GLU- 54 - HG2 GLU- 56 7.50 +/- 1.25 16.078% * 0.1555% (0.07 0.02 0.02) = 0.041% HN LYS+ 66 - HD3 PRO 52 10.48 +/- 1.05 1.458% * 0.5717% (0.24 0.02 0.17) = 0.014% HN GLU- 54 - HG3 GLU- 10 19.49 +/- 3.84 0.089% * 0.2009% (0.09 0.02 0.02) = 0.000% HN LYS+ 66 - HG3 GLU- 10 23.50 +/- 4.23 0.024% * 0.2400% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.23 A, kept. Peak 1826 (8.96, 1.37, 36.77 ppm): 10 chemical-shift based assignments, quality = 0.276, support = 3.52, residual support = 15.1: HN PHE 21 - HB2 LYS+ 20 3.99 +/- 0.43 49.651% * 33.3880% (0.24 3.91 15.66) = 52.878% kept HN PHE 21 - HB3 LYS+ 20 4.13 +/- 0.37 39.637% * 34.5230% (0.30 3.25 15.66) = 43.648% kept HN ARG+ 22 - HB3 LYS+ 20 6.35 +/- 0.77 4.171% * 16.9556% (0.44 1.10 0.27) = 2.256% kept HN ARG+ 22 - HB2 LYS+ 20 6.56 +/- 0.85 2.829% * 13.0341% (0.35 1.06 0.27) = 1.176% kept HN LEU 17 - HB2 LYS+ 20 9.68 +/- 1.91 2.461% * 0.3415% (0.49 0.02 0.02) = 0.027% HN LEU 17 - HB3 LYS+ 20 9.59 +/- 2.00 0.698% * 0.4256% (0.61 0.02 0.02) = 0.009% HN MET 97 - HB3 LYS+ 20 13.90 +/- 4.22 0.116% * 0.4703% (0.67 0.02 0.02) = 0.002% HN THR 96 - HB3 LYS+ 20 13.96 +/- 4.06 0.185% * 0.2687% (0.38 0.02 0.02) = 0.002% HN MET 97 - HB2 LYS+ 20 14.09 +/- 3.93 0.095% * 0.3775% (0.54 0.02 0.02) = 0.001% HN THR 96 - HB2 LYS+ 20 14.10 +/- 4.16 0.157% * 0.2156% (0.31 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1827 (8.36, 2.23, 36.64 ppm): 35 chemical-shift based assignments, quality = 0.754, support = 3.25, residual support = 15.5: HN GLU- 109 - HG3 GLU- 109 3.86 +/- 0.61 37.498% * 34.4922% (0.74 3.98 23.68) = 49.656% kept HN LYS+ 108 - HG3 GLU- 107 3.64 +/- 1.04 48.909% * 24.2029% (0.78 2.64 7.81) = 45.447% kept HN GLU- 109 - HG3 GLU- 107 6.23 +/- 1.48 5.821% * 10.4785% (0.76 1.17 0.02) = 2.342% kept HN LYS+ 108 - HG3 GLU- 109 5.85 +/- 1.14 2.550% * 20.4627% (0.75 2.31 9.12) = 2.003% kept HN GLU- 50 - HD3 PRO 52 5.97 +/- 0.42 2.149% * 6.5255% (0.23 2.43 4.42) = 0.538% HN ALA 103 - HG3 GLU- 75 9.74 +/- 2.76 0.510% * 0.1733% (0.74 0.02 0.02) = 0.003% HN ALA 103 - HG2 GLU- 56 13.40 +/- 4.22 0.600% * 0.1352% (0.58 0.02 0.13) = 0.003% HN GLU- 50 - HG3 GLU- 54 8.77 +/- 2.20 0.810% * 0.0486% (0.21 0.02 0.02) = 0.002% HN LYS+ 108 - HG3 GLU- 75 15.08 +/- 4.89 0.136% * 0.2189% (0.93 0.02 0.02) = 0.001% HN ALA 103 - HG3 GLU- 107 10.48 +/- 2.28 0.184% * 0.1450% (0.62 0.02 0.02) = 0.001% HN ALA 103 - HD3 PRO 52 9.02 +/- 0.99 0.174% * 0.0915% (0.39 0.02 20.60) = 0.001% HN GLY 71 - HG3 GLU- 54 15.12 +/- 3.56 0.155% * 0.0786% (0.33 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 75 12.95 +/- 2.13 0.070% * 0.1647% (0.70 0.02 0.02) = 0.000% HN GLY 71 - HD3 PRO 52 9.70 +/- 1.12 0.130% * 0.0869% (0.37 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 75 17.21 +/- 5.09 0.029% * 0.2145% (0.91 0.02 0.02) = 0.000% HN GLU- 50 - HG2 GLU- 56 11.44 +/- 2.58 0.072% * 0.0793% (0.34 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 54 11.67 +/- 2.69 0.067% * 0.0828% (0.35 0.02 0.11) = 0.000% HN ALA 103 - HG3 GLU- 109 14.31 +/- 3.09 0.038% * 0.1402% (0.60 0.02 0.02) = 0.000% HN GLY 71 - HG2 GLU- 56 16.51 +/- 3.81 0.015% * 0.1285% (0.55 0.02 0.02) = 0.000% HN LYS+ 108 - HG2 GLU- 56 20.07 +/- 5.07 0.010% * 0.1708% (0.73 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 10 22.16 +/- 8.30 0.009% * 0.1810% (0.77 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 75 13.97 +/- 1.84 0.013% * 0.1017% (0.43 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 107 18.58 +/- 3.75 0.008% * 0.1377% (0.59 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 10 19.70 +/- 3.85 0.006% * 0.1389% (0.59 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 10 18.22 +/- 3.74 0.004% * 0.1462% (0.62 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 10 21.70 +/- 6.91 0.003% * 0.1847% (0.79 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 109 21.05 +/- 4.73 0.004% * 0.1332% (0.57 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 10 18.43 +/- 3.82 0.006% * 0.0858% (0.37 0.02 0.02) = 0.000% HN GLU- 109 - HG2 GLU- 56 22.00 +/- 5.04 0.003% * 0.1674% (0.71 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 54 18.74 +/- 3.74 0.004% * 0.1045% (0.44 0.02 0.02) = 0.000% HN LYS+ 108 - HD3 PRO 52 17.01 +/- 1.86 0.004% * 0.1155% (0.49 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 107 19.64 +/- 3.18 0.002% * 0.0850% (0.36 0.02 0.02) = 0.000% HN GLU- 109 - HD3 PRO 52 18.83 +/- 2.64 0.002% * 0.1132% (0.48 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 54 20.54 +/- 4.23 0.002% * 0.1024% (0.44 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 109 22.83 +/- 4.54 0.001% * 0.0822% (0.35 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1828 (8.34, 2.34, 36.71 ppm): 16 chemical-shift based assignments, quality = 0.589, support = 3.87, residual support = 18.4: HN GLU- 50 - HG3 GLU- 50 3.56 +/- 0.58 91.092% * 59.8824% (0.59 3.92 18.89) = 96.335% kept HN GLU- 50 - HD3 PRO 52 5.97 +/- 0.42 5.876% * 34.9616% (0.56 2.43 4.42) = 3.628% kept HN ASN 76 - HD3 PRO 52 9.41 +/- 1.37 0.543% * 3.3168% (0.24 0.53 0.02) = 0.032% HN VAL 99 - HD3 PRO 52 8.88 +/- 1.18 0.779% * 0.2029% (0.09 0.09 0.02) = 0.003% HN ALA 103 - HD3 PRO 52 9.02 +/- 0.99 0.538% * 0.0758% (0.15 0.02 20.60) = 0.001% HN GLY 71 - HD3 PRO 52 9.70 +/- 1.12 0.353% * 0.0677% (0.13 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 50 12.98 +/- 3.35 0.268% * 0.0805% (0.16 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 50 12.91 +/- 3.08 0.212% * 0.0718% (0.14 0.02 0.02) = 0.000% HN ASN 76 - HG3 GLU- 50 14.25 +/- 2.40 0.101% * 0.1327% (0.26 0.02 0.02) = 0.000% HN VAL 99 - HG3 GLU- 50 12.47 +/- 2.33 0.185% * 0.0498% (0.10 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 50 22.10 +/- 4.91 0.017% * 0.2696% (0.52 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 50 20.45 +/- 4.15 0.015% * 0.1571% (0.30 0.02 0.02) = 0.000% HN LYS+ 108 - HD3 PRO 52 17.01 +/- 1.86 0.013% * 0.1479% (0.29 0.02 0.02) = 0.000% HN GLU- 109 - HD3 PRO 52 18.83 +/- 2.64 0.007% * 0.2538% (0.49 0.02 0.02) = 0.000% HN GLY 114 - HD3 PRO 52 28.54 +/- 5.30 0.001% * 0.1599% (0.31 0.02 0.02) = 0.000% HN GLY 114 - HG3 GLU- 50 31.17 +/- 7.41 0.001% * 0.1698% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1829 (4.74, 1.37, 36.77 ppm): 14 chemical-shift based assignments, quality = 0.282, support = 1.12, residual support = 0.0344: HA2 GLY 30 - HB3 LYS+ 20 5.69 +/- 1.09 42.465% * 31.0762% (0.26 1.00 1.17 0.02) = 84.229% kept HA PRO 31 - HB2 LYS+ 20 8.76 +/- 1.66 3.988% * 45.6447% (0.39 1.00 1.17 0.12) = 11.619% kept HA PRO 31 - HB3 LYS+ 20 9.03 +/- 1.72 3.526% * 11.1637% (0.45 1.00 0.24 0.12) = 2.512% kept HA2 GLY 30 - HB2 LYS+ 20 5.58 +/- 1.11 47.844% * 0.4542% (0.22 1.00 0.02 0.02) = 1.387% kept T HD3 PRO 52 - HB2 LYS+ 20 12.38 +/- 1.66 0.914% * 1.9640% (0.10 10.00 0.02 0.02) = 0.115% T HD3 PRO 52 - HB3 LYS+ 20 12.39 +/- 1.78 0.653% * 2.3048% (0.11 10.00 0.02 0.02) = 0.096% HA HIS+ 7 - HB3 LYS+ 20 20.68 +/- 4.59 0.189% * 1.4075% (0.70 1.00 0.02 0.02) = 0.017% HA HIS+ 7 - HB2 LYS+ 20 20.95 +/- 4.78 0.163% * 1.1994% (0.59 1.00 0.02 0.02) = 0.013% HA VAL 40 - HB2 LYS+ 20 17.07 +/- 3.40 0.116% * 0.6851% (0.34 1.00 0.02 0.02) = 0.005% HA VAL 40 - HB3 LYS+ 20 17.41 +/- 3.37 0.093% * 0.8040% (0.40 1.00 0.02 0.02) = 0.005% HA HIS+ 5 - HB3 LYS+ 20 23.38 +/- 5.44 0.020% * 0.8613% (0.43 1.00 0.02 0.02) = 0.001% HA HIS+ 5 - HB2 LYS+ 20 23.69 +/- 5.52 0.021% * 0.7339% (0.36 1.00 0.02 0.02) = 0.001% HA MET 118 - HB3 LYS+ 20 37.97 +/-10.35 0.004% * 0.9186% (0.45 1.00 0.02 0.02) = 0.000% HA MET 118 - HB2 LYS+ 20 37.99 +/-10.15 0.004% * 0.7828% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1830 (4.53, 4.30, 36.77 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.10) kept Peak 1831 (4.47, 2.22, 36.75 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.14) kept Peak 1832 (4.46, 2.33, 36.73 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.17) kept Peak 1833 (4.27, 2.34, 36.56 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.24) kept Peak 1835 (2.45, 2.46, 36.81 ppm): 3 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.46) kept HG3 GLU- 45 - HG3 GLU- 45 (0.41) kept HG2 GLU- 45 - HG2 GLU- 45 (0.10) kept Peak 1836 (2.34, 2.33, 36.60 ppm): 2 diagonal assignments: HD3 PRO 52 - HD3 PRO 52 (0.34) kept HG3 GLU- 50 - HG3 GLU- 50 (0.24) kept Peak 1838 (2.13, 2.46, 36.81 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.30) kept Peak 1843 (1.37, 1.37, 36.76 ppm): 2 diagonal assignments: HB3 LYS+ 20 - HB3 LYS+ 20 (0.64) kept HB2 LYS+ 20 - HB2 LYS+ 20 (0.41) kept Peak 1846 (1.05, 1.37, 36.76 ppm): 4 chemical-shift based assignments, quality = 0.543, support = 0.02, residual support = 0.02: HG LEU 74 - HB3 LYS+ 20 12.67 +/- 1.90 34.722% * 44.5183% (0.62 0.02 0.02) = 49.048% kept HG LEU 74 - HB2 LYS+ 20 12.73 +/- 1.88 35.415% * 37.9360% (0.53 0.02 0.02) = 42.631% kept HG13 ILE 100 - HB3 LYS+ 20 15.95 +/- 4.79 15.124% * 9.4732% (0.13 0.02 0.02) = 4.546% kept HG13 ILE 100 - HB2 LYS+ 20 15.92 +/- 4.82 14.739% * 8.0725% (0.11 0.02 0.02) = 3.775% kept Distance limit 4.94 A violated in 19 structures by 5.00 A, eliminated. Peak unassigned. Peak 1847 (0.96, 2.46, 36.82 ppm): 24 chemical-shift based assignments, quality = 0.488, support = 7.32, residual support = 432.8: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 79.025% * 67.9392% (0.50 7.44 445.64) = 96.899% kept QD1 LEU 17 - HD3 PRO 52 4.02 +/- 0.73 15.432% * 8.5946% (0.10 4.51 42.31) = 2.394% kept HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 1.795% * 21.6275% (0.36 3.33 39.80) = 0.701% QG2 VAL 62 - HG3 GLU- 45 7.67 +/- 2.80 1.083% * 0.1023% (0.28 0.02 0.02) = 0.002% HG3 LYS+ 63 - HG3 GLU- 45 10.20 +/- 4.13 0.504% * 0.1476% (0.41 0.02 0.02) = 0.001% HG3 LYS+ 63 - HG2 GLU- 45 10.66 +/- 4.14 0.653% * 0.0831% (0.23 0.02 0.02) = 0.001% QG2 VAL 62 - HG2 GLU- 45 7.82 +/- 3.02 0.815% * 0.0576% (0.16 0.02 0.02) = 0.001% QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.189% * 0.1106% (0.30 0.02 0.02) = 0.000% QG1 VAL 105 - HD3 PRO 52 10.18 +/- 1.92 0.254% * 0.0432% (0.12 0.02 0.02) = 0.000% QD1 LEU 17 - HG3 GLU- 45 12.50 +/- 3.00 0.075% * 0.0352% (0.10 0.02 0.02) = 0.000% HG12 ILE 68 - HG3 GLU- 45 13.89 +/- 3.39 0.017% * 0.1201% (0.33 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.008% * 0.1298% (0.36 0.02 0.02) = 0.000% QD1 LEU 17 - HG2 GLU- 45 12.41 +/- 2.96 0.054% * 0.0198% (0.05 0.02 0.02) = 0.000% HG LEU 74 - HG3 GLU- 45 14.61 +/- 2.77 0.006% * 0.1689% (0.46 0.02 0.02) = 0.000% HG12 ILE 68 - HG2 GLU- 45 13.75 +/- 3.50 0.014% * 0.0676% (0.19 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 GLU- 45 15.11 +/- 2.87 0.007% * 0.1201% (0.33 0.02 0.02) = 0.000% QG1 VAL 105 - HG3 GLU- 45 17.31 +/- 3.88 0.016% * 0.0400% (0.11 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 GLU- 45 14.98 +/- 3.04 0.009% * 0.0676% (0.19 0.02 0.02) = 0.000% HG12 ILE 29 - HG2 GLU- 45 17.99 +/- 4.02 0.012% * 0.0528% (0.14 0.02 0.02) = 0.000% HG LEU 74 - HG2 GLU- 45 14.48 +/- 2.69 0.006% * 0.0950% (0.26 0.02 0.02) = 0.000% HG12 ILE 29 - HG3 GLU- 45 18.10 +/- 3.82 0.005% * 0.0938% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 PRO 52 15.99 +/- 1.62 0.003% * 0.1596% (0.44 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 PRO 52 17.23 +/- 2.35 0.003% * 0.1015% (0.28 0.02 0.02) = 0.000% QG1 VAL 105 - HG2 GLU- 45 17.22 +/- 4.03 0.013% * 0.0225% (0.06 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1849 (0.69, 1.37, 36.75 ppm): 18 chemical-shift based assignments, quality = 0.585, support = 2.45, residual support = 16.2: QD1 ILE 19 - HB3 LYS+ 20 6.01 +/- 0.76 27.660% * 33.1713% (0.62 2.92 16.22) = 43.632% kept QD1 ILE 19 - HB2 LYS+ 20 6.03 +/- 0.80 28.285% * 17.5304% (0.53 1.81 16.22) = 23.580% kept HG12 ILE 19 - HB3 LYS+ 20 6.78 +/- 0.89 14.701% * 24.9651% (0.62 2.22 16.22) = 17.453% kept HG12 ILE 19 - HB2 LYS+ 20 6.78 +/- 0.77 14.174% * 22.5748% (0.53 2.35 16.22) = 15.216% kept QG2 VAL 94 - HB3 LYS+ 20 10.52 +/- 2.54 4.500% * 0.2269% (0.62 0.02 0.02) = 0.049% QG2 VAL 94 - HB2 LYS+ 20 10.62 +/- 2.77 5.256% * 0.1933% (0.53 0.02 0.02) = 0.048% HG LEU 67 - HB2 LYS+ 20 15.92 +/- 4.48 0.532% * 0.1331% (0.37 0.02 0.02) = 0.003% QG2 ILE 48 - HB2 LYS+ 20 12.02 +/- 2.95 1.338% * 0.0483% (0.13 0.02 0.02) = 0.003% QG2 ILE 101 - HB3 LYS+ 20 11.58 +/- 1.99 0.690% * 0.0776% (0.21 0.02 0.02) = 0.003% QG2 ILE 48 - HB3 LYS+ 20 12.21 +/- 2.75 0.874% * 0.0567% (0.16 0.02 0.02) = 0.002% QG2 ILE 101 - HB2 LYS+ 20 11.54 +/- 1.73 0.630% * 0.0661% (0.18 0.02 0.02) = 0.002% QG1 VAL 62 - HB3 LYS+ 20 15.09 +/- 2.99 0.297% * 0.1379% (0.38 0.02 0.02) = 0.002% QG1 VAL 62 - HB2 LYS+ 20 14.99 +/- 3.09 0.337% * 0.1175% (0.32 0.02 0.02) = 0.002% HG LEU 67 - HB3 LYS+ 20 16.15 +/- 4.30 0.231% * 0.1562% (0.43 0.02 0.02) = 0.002% HB2 LEU 9 - HB2 LYS+ 20 18.71 +/- 4.47 0.254% * 0.1253% (0.34 0.02 0.02) = 0.002% HB2 LEU 9 - HB3 LYS+ 20 18.39 +/- 4.45 0.170% * 0.1471% (0.40 0.02 0.02) = 0.001% HG2 PRO 59 - HB2 LYS+ 20 20.35 +/- 4.51 0.040% * 0.1253% (0.34 0.02 0.02) = 0.000% HG2 PRO 59 - HB3 LYS+ 20 20.57 +/- 4.14 0.031% * 0.1471% (0.40 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.01 A, kept. Peak 1850 (8.83, 1.59, 36.42 ppm): 6 chemical-shift based assignments, quality = 0.3, support = 2.73, residual support = 17.5: O HN LYS+ 32 - HB3 LYS+ 32 3.46 +/- 0.48 99.665% * 97.6716% (0.30 2.73 17.46) = 99.999% kept HN ASN 57 - HD3 PRO 52 10.66 +/- 1.27 0.262% * 0.2206% (0.09 0.02 0.02) = 0.001% HN LYS+ 60 - HD3 PRO 52 14.23 +/- 1.27 0.028% * 0.3358% (0.14 0.02 0.02) = 0.000% HN ASN 57 - HB3 LYS+ 32 20.50 +/- 4.44 0.015% * 0.5979% (0.25 0.02 0.02) = 0.000% HN LYS+ 60 - HB3 LYS+ 32 21.06 +/- 4.58 0.009% * 0.9100% (0.38 0.02 0.02) = 0.000% HN LYS+ 32 - HD3 PRO 52 15.67 +/- 1.71 0.022% * 0.2641% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1851 (8.76, 2.33, 36.49 ppm): 12 chemical-shift based assignments, quality = 0.197, support = 3.75, residual support = 17.1: HN THR 95 - HD3 PRO 52 5.64 +/- 1.59 39.194% * 53.3261% (0.22 4.03 20.01) = 74.809% kept HN SER 69 - HD3 PRO 52 5.87 +/- 0.70 26.042% * 22.1142% (0.12 3.17 5.25) = 20.613% kept HN ILE 101 - HD3 PRO 52 8.37 +/- 1.28 5.587% * 22.4957% (0.20 1.87 22.38) = 4.499% kept HN THR 95 - HG3 GLU- 50 9.22 +/- 3.66 14.294% * 0.0535% (0.04 0.02 0.02) = 0.027% HN VAL 62 - HG3 GLU- 50 12.01 +/- 2.51 3.010% * 0.1413% (0.12 0.02 0.02) = 0.015% HN VAL 62 - HD3 PRO 52 12.56 +/- 1.89 0.510% * 0.6992% (0.58 0.02 0.02) = 0.013% HN GLU- 56 - HD3 PRO 52 9.48 +/- 0.86 1.362% * 0.2177% (0.18 0.02 0.02) = 0.011% HN SER 69 - HG3 GLU- 50 9.07 +/- 2.33 6.262% * 0.0282% (0.02 0.02 0.02) = 0.006% HN ILE 101 - HG3 GLU- 50 12.52 +/- 2.80 2.996% * 0.0486% (0.04 0.02 0.02) = 0.005% HN PHE 34 - HG3 GLU- 50 15.16 +/- 3.10 0.201% * 0.1398% (0.12 0.02 0.02) = 0.001% HN PHE 34 - HD3 PRO 52 17.08 +/- 1.27 0.037% * 0.6915% (0.57 0.02 0.02) = 0.001% HN GLU- 56 - HG3 GLU- 50 11.84 +/- 1.70 0.505% * 0.0440% (0.04 0.02 0.02) = 0.001% Distance limit 5.29 A violated in 0 structures by 0.01 A, kept. Peak 1852 (8.75, 2.06, 36.20 ppm): 5 chemical-shift based assignments, quality = 0.113, support = 3.43, residual support = 20.6: HN THR 95 - HD3 PRO 52 5.64 +/- 1.59 78.848% * 33.1144% (0.06 4.03 20.01) = 72.601% kept HN ILE 101 - HD3 PRO 52 8.37 +/- 1.28 15.224% * 64.4412% (0.25 1.87 22.38) = 27.279% kept HN GLU- 56 - HD3 PRO 52 9.48 +/- 0.86 4.399% * 0.6463% (0.24 0.02 0.02) = 0.079% HN VAL 62 - HD3 PRO 52 12.56 +/- 1.89 1.421% * 0.9837% (0.36 0.02 0.02) = 0.039% HN PHE 34 - HD3 PRO 52 17.08 +/- 1.27 0.108% * 0.8144% (0.30 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 4 structures by 0.25 A, kept. Peak 1853 (8.44, 2.26, 36.43 ppm): 36 chemical-shift based assignments, quality = 0.395, support = 5.36, residual support = 78.5: HN ARG+ 53 - HD3 PRO 52 3.40 +/- 0.84 59.002% * 44.4667% (0.41 5.74 48.36) = 84.700% kept HN LEU 74 - HD3 PRO 52 4.94 +/- 0.85 7.120% * 35.6480% (0.48 3.92 445.64) = 8.194% kept HN GLU- 75 - HG3 GLU- 75 4.11 +/- 0.52 21.963% * 7.5991% (0.16 2.51 17.23) = 5.388% kept HN LEU 74 - HG3 GLU- 75 6.65 +/- 1.26 5.299% * 9.9619% (0.20 2.67 5.31) = 1.704% kept HN GLU- 75 - HD3 PRO 52 6.76 +/- 0.75 1.073% * 0.1473% (0.39 0.02 0.88) = 0.005% HN HIS+ 14 - HG3 GLU- 75 11.86 +/- 3.77 3.429% * 0.0405% (0.11 0.02 0.02) = 0.004% HN HIS+ 14 - HG3 GLU- 10 10.28 +/- 1.91 0.389% * 0.0824% (0.22 0.02 0.02) = 0.001% HN HIS+ 14 - HD3 PRO 52 8.97 +/- 0.89 0.256% * 0.0988% (0.26 0.02 0.02) = 0.001% HN ARG+ 53 - HG2 GLU- 56 9.05 +/- 1.61 0.351% * 0.0701% (0.18 0.02 0.02) = 0.001% HN GLU- 107 - HG3 GLU- 75 13.31 +/- 4.37 0.297% * 0.0312% (0.08 0.02 0.02) = 0.000% HN HIS+ 6 - HG3 GLU- 10 11.36 +/- 2.49 0.104% * 0.0696% (0.18 0.02 0.02) = 0.000% HN ARG+ 53 - HG3 GLU- 75 10.85 +/- 1.52 0.095% * 0.0636% (0.17 0.02 0.02) = 0.000% HN GLY 92 - HD3 PRO 52 10.37 +/- 1.56 0.103% * 0.0402% (0.11 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 75 13.13 +/- 3.91 0.184% * 0.0165% (0.04 0.02 0.02) = 0.000% HN LEU 74 - HG2 GLU- 56 13.52 +/- 2.39 0.036% * 0.0823% (0.22 0.02 0.02) = 0.000% HN GLY 92 - HG2 GLU- 56 15.55 +/- 5.34 0.150% * 0.0182% (0.05 0.02 0.02) = 0.000% HN LYS+ 113 - HG3 GLU- 10 27.13 +/-10.19 0.025% * 0.0891% (0.23 0.02 0.02) = 0.000% HN GLU- 75 - HG2 GLU- 56 14.63 +/- 2.42 0.023% * 0.0666% (0.17 0.02 0.02) = 0.000% HN GLU- 107 - HG2 GLU- 56 17.52 +/- 4.80 0.032% * 0.0344% (0.09 0.02 0.02) = 0.000% HN ARG+ 53 - HG3 GLU- 10 18.03 +/- 3.31 0.008% * 0.1294% (0.34 0.02 0.02) = 0.000% HN GLU- 107 - HD3 PRO 52 14.61 +/- 1.38 0.010% * 0.0762% (0.20 0.02 0.02) = 0.000% HN LEU 74 - HG3 GLU- 10 17.15 +/- 2.47 0.005% * 0.1518% (0.40 0.02 0.02) = 0.000% HN HIS+ 14 - HG2 GLU- 56 17.08 +/- 3.65 0.017% * 0.0447% (0.12 0.02 0.02) = 0.000% HN GLU- 75 - HG3 GLU- 10 17.01 +/- 3.32 0.006% * 0.1229% (0.32 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 10 20.47 +/- 5.19 0.010% * 0.0335% (0.09 0.02 0.02) = 0.000% HN GLU- 107 - HG3 GLU- 10 20.91 +/- 5.83 0.004% * 0.0635% (0.17 0.02 0.02) = 0.000% HN LYS+ 113 - HG3 GLU- 75 24.40 +/- 5.49 0.004% * 0.0438% (0.11 0.02 0.02) = 0.000% HN LYS+ 113 - HD3 PRO 52 25.79 +/- 4.76 0.001% * 0.1068% (0.28 0.02 0.02) = 0.000% HN LYS+ 113 - HG2 GLU- 56 27.72 +/- 6.37 0.002% * 0.0483% (0.13 0.02 0.02) = 0.000% HN CYS 123 - HG3 GLU- 10 48.58 +/-16.20 0.000% * 0.1229% (0.32 0.02 0.02) = 0.000% HN HIS+ 6 - HD3 PRO 52 23.48 +/- 3.01 0.000% * 0.0834% (0.22 0.02 0.02) = 0.000% HN HIS+ 6 - HG3 GLU- 75 25.18 +/- 5.55 0.000% * 0.0342% (0.09 0.02 0.02) = 0.000% HN HIS+ 6 - HG2 GLU- 56 28.98 +/- 5.11 0.000% * 0.0377% (0.10 0.02 0.02) = 0.000% HN CYS 123 - HD3 PRO 52 47.85 +/-10.86 0.000% * 0.1473% (0.39 0.02 0.02) = 0.000% HN CYS 123 - HG2 GLU- 56 48.25 +/-12.59 0.000% * 0.0666% (0.17 0.02 0.02) = 0.000% HN CYS 123 - HG3 GLU- 75 46.54 +/- 9.87 0.000% * 0.0604% (0.16 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1854 (8.20, 1.59, 36.43 ppm): 18 chemical-shift based assignments, quality = 0.362, support = 4.61, residual support = 18.8: HN ALA 33 - HB3 LYS+ 32 3.47 +/- 0.62 86.217% * 79.3301% (0.37 4.65 18.33) = 98.061% kept HN VAL 94 - HD3 PRO 52 5.54 +/- 1.30 12.324% * 10.7792% (0.09 2.69 43.15) = 1.905% kept HN VAL 105 - HD3 PRO 52 10.38 +/- 1.80 0.280% * 6.0488% (0.09 1.41 0.02) = 0.024% HN SER 49 - HD3 PRO 52 8.97 +/- 0.73 0.436% * 1.2497% (0.02 1.31 0.02) = 0.008% HN GLU- 45 - HB3 LYS+ 32 11.50 +/- 2.94 0.264% * 0.3284% (0.35 0.02 0.02) = 0.001% HN VAL 94 - HB3 LYS+ 32 16.96 +/- 4.28 0.073% * 0.2226% (0.24 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 32 12.65 +/- 3.35 0.266% * 0.0532% (0.06 0.02 0.02) = 0.000% HN VAL 105 - HB3 LYS+ 32 19.35 +/- 5.38 0.038% * 0.2384% (0.26 0.02 0.02) = 0.000% HN GLU- 45 - HD3 PRO 52 13.48 +/- 1.50 0.044% * 0.1181% (0.13 0.02 0.02) = 0.000% HN ALA 11 - HB3 LYS+ 32 19.55 +/- 4.43 0.011% * 0.3004% (0.32 0.02 0.02) = 0.000% HN ALA 11 - HD3 PRO 52 14.87 +/- 1.80 0.028% * 0.1081% (0.12 0.02 0.02) = 0.000% HN ALA 33 - HD3 PRO 52 16.72 +/- 3.02 0.017% * 0.1226% (0.13 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 LYS+ 32 37.16 +/-12.15 0.001% * 0.3897% (0.42 0.02 0.02) = 0.000% HN ASN 119 - HB3 LYS+ 32 41.50 +/-12.88 0.000% * 0.2855% (0.31 0.02 0.02) = 0.000% HN LYS+ 117 - HD3 PRO 52 34.02 +/- 6.94 0.001% * 0.1401% (0.15 0.02 0.02) = 0.000% HN LYS+ 120 - HB3 LYS+ 32 43.99 +/-13.86 0.000% * 0.1341% (0.14 0.02 0.02) = 0.000% HN ASN 119 - HD3 PRO 52 38.85 +/- 8.07 0.000% * 0.1027% (0.11 0.02 0.02) = 0.000% HN LYS+ 120 - HD3 PRO 52 41.53 +/- 8.58 0.000% * 0.0482% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1855 (7.35, 1.59, 36.42 ppm): 14 chemical-shift based assignments, quality = 0.182, support = 6.33, residual support = 373.0: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 37.200% * 34.3571% (0.15 8.48 708.91) = 51.371% kept QE PHE 34 - HB3 LYS+ 32 3.91 +/- 1.35 29.501% * 28.3405% (0.24 4.33 16.30) = 33.604% kept HZ PHE 34 - HB3 LYS+ 32 5.16 +/- 1.64 9.730% * 22.7039% (0.24 3.47 16.30) = 8.879% kept QD PHE 34 - HB3 LYS+ 32 4.52 +/- 1.02 12.550% * 6.5682% (0.07 3.25 16.30) = 3.313% kept HE ARG+ 53 - HD3 PRO 52 5.54 +/- 1.12 9.742% * 7.2280% (0.07 3.56 48.36) = 2.830% kept HZ2 TRP 51 - HD3 PRO 52 6.96 +/- 0.97 0.861% * 0.0472% (0.09 0.02 37.40) = 0.002% HE21 GLN 16 - HB3 LYS+ 32 14.98 +/- 2.95 0.037% * 0.2249% (0.41 0.02 0.02) = 0.000% HE22 GLN 102 - HD3 PRO 52 11.26 +/- 1.78 0.162% * 0.0472% (0.09 0.02 0.02) = 0.000% QE PHE 34 - HD3 PRO 52 12.24 +/- 1.70 0.080% * 0.0472% (0.09 0.02 0.02) = 0.000% HZ PHE 34 - HD3 PRO 52 13.30 +/- 2.36 0.069% * 0.0472% (0.09 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 LYS+ 32 17.05 +/- 3.61 0.014% * 0.1308% (0.24 0.02 0.02) = 0.000% HE ARG+ 53 - HB3 LYS+ 32 17.28 +/- 3.35 0.013% * 0.1125% (0.20 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 LYS+ 32 20.28 +/- 5.00 0.008% * 0.1308% (0.24 0.02 0.02) = 0.000% QD PHE 34 - HD3 PRO 52 13.49 +/- 1.34 0.032% * 0.0146% (0.03 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 0 structures by 0.00 A, kept. Peak 1856 (4.49, 1.59, 36.43 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 1857 (4.24, 2.24, 36.46 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.22) kept Peak 1874 (2.24, 2.24, 36.44 ppm): 6 diagonal assignments: HG3 GLU- 10 - HG3 GLU- 10 (0.74) kept HG3 GLU- 75 - HG3 GLU- 75 (0.44) kept HG2 GLU- 56 - HG2 GLU- 56 (0.39) kept HD3 PRO 52 - HD3 PRO 52 (0.27) kept HG3 GLU- 107 - HG3 GLU- 107 (0.06) kept HG3 GLU- 109 - HG3 GLU- 109 (0.04) kept Peak 1879 (2.01, 2.25, 36.44 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.19) kept Peak 1882 (1.59, 1.59, 36.44 ppm): 2 diagonal assignments: HB3 LYS+ 32 - HB3 LYS+ 32 (0.46) kept HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 1891 (0.56, 2.08, 36.16 ppm): 3 chemical-shift based assignments, quality = 0.386, support = 3.61, residual support = 22.3: T QD1 ILE 101 - HD3 PRO 52 4.49 +/- 0.84 87.640% * 97.7848% (0.39 10.00 3.62 22.38) = 99.686% kept HG13 ILE 101 - HD3 PRO 52 6.60 +/- 1.31 12.323% * 2.1926% (0.08 1.00 2.19 22.38) = 0.314% QD1 LEU 23 - HD3 PRO 52 17.92 +/- 1.50 0.037% * 0.0226% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1893 (4.97, 2.05, 35.94 ppm): 1 chemical-shift based assignment, quality = 0.075, support = 3.36, residual support = 39.8: HA ILE 68 - HD3 PRO 52 5.09 +/- 0.51 100.000% *100.0000% (0.07 3.36 39.80) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 1894 (2.07, 2.06, 36.16 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 1895 (1.63, 2.06, 36.09 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 1896 (1.28, 2.07, 36.14 ppm): 6 chemical-shift based assignments, quality = 0.303, support = 7.36, residual support = 445.6: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 90.904% * 79.8914% (0.30 10.00 7.44 445.64) = 97.743% kept HB3 LEU 74 - HD3 PRO 52 4.41 +/- 0.81 8.745% * 19.1753% (0.40 1.00 3.64 445.64) = 2.257% kept HB2 LYS+ 55 - HD3 PRO 52 7.90 +/- 1.51 0.297% * 0.0846% (0.32 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 32 - HD3 PRO 52 15.16 +/- 2.79 0.022% * 0.6835% (0.26 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HD3 PRO 52 11.19 +/- 1.35 0.030% * 0.0598% (0.23 1.00 0.02 0.02) = 0.000% HB2 LYS+ 81 - HD3 PRO 52 16.91 +/- 1.70 0.003% * 0.1054% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 1897 (0.72, 2.07, 36.17 ppm): 13 chemical-shift based assignments, quality = 0.134, support = 5.99, residual support = 312.3: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 79.671% * 16.6698% (0.06 7.44 445.64) = 67.835% kept QD1 ILE 68 - HD3 PRO 52 4.81 +/- 1.25 11.024% * 31.0368% (0.27 3.03 39.80) = 17.476% kept QG2 ILE 101 - HD3 PRO 52 5.19 +/- 1.07 6.912% * 38.8835% (0.34 3.00 22.38) = 13.728% kept QG2 ILE 48 - HD3 PRO 52 6.71 +/- 1.52 1.575% * 11.8995% (0.37 0.84 1.15) = 0.957% HG3 LYS+ 66 - HD3 PRO 52 7.44 +/- 0.94 0.404% * 0.1018% (0.13 0.02 0.17) = 0.002% HG LEU 67 - HD3 PRO 52 9.46 +/- 1.21 0.136% * 0.1571% (0.21 0.02 1.32) = 0.001% QD1 ILE 19 - HD3 PRO 52 8.77 +/- 1.37 0.247% * 0.0461% (0.06 0.02 0.02) = 0.001% HG2 PRO 59 - HD3 PRO 52 13.27 +/- 2.24 0.013% * 0.1690% (0.22 0.02 0.02) = 0.000% QD2 LEU 9 - HD3 PRO 52 16.32 +/- 2.94 0.007% * 0.2051% (0.27 0.02 0.02) = 0.000% QD1 LEU 9 - HD3 PRO 52 16.41 +/- 2.84 0.006% * 0.1453% (0.19 0.02 0.02) = 0.000% QG2 VAL 40 - HD3 PRO 52 16.97 +/- 2.49 0.003% * 0.2677% (0.35 0.02 0.02) = 0.000% HB2 LEU 9 - HD3 PRO 52 18.36 +/- 3.14 0.002% * 0.1690% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 120 - HD3 PRO 52 42.87 +/- 9.40 0.000% * 0.2494% (0.33 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 1898 (4.98, 1.96, 35.80 ppm): 2 chemical-shift based assignments, quality = 0.221, support = 3.36, residual support = 39.8: HA ILE 68 - HD3 PRO 52 5.09 +/- 0.51 99.895% * 99.7594% (0.22 3.36 39.80) = 100.000% kept HA PHE 34 - HD3 PRO 52 16.85 +/- 1.56 0.105% * 0.2406% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 1899 (1.99, 1.96, 35.77 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.11) kept Peak 1909 (2.23, 2.25, 35.02 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.25) kept Peak 1911 (8.83, 1.85, 34.49 ppm): 9 chemical-shift based assignments, quality = 0.84, support = 0.743, residual support = 0.94: HN LYS+ 60 - HB2 LYS+ 66 8.65 +/- 2.51 25.373% * 93.5973% (0.85 0.78 0.98) = 95.519% kept HN ASN 57 - HB2 LYS+ 66 5.76 +/- 1.99 72.482% * 1.5210% (0.54 0.02 0.02) = 4.434% kept HN ASN 57 - HD3 PRO 52 10.66 +/- 1.27 1.143% * 0.3677% (0.13 0.02 0.02) = 0.017% HN LYS+ 32 - HB2 LYS+ 66 18.31 +/- 3.79 0.157% * 1.8454% (0.65 0.02 0.02) = 0.012% HN LYS+ 60 - HD3 PRO 52 14.23 +/- 1.27 0.243% * 0.5824% (0.21 0.02 0.02) = 0.006% HN ASN 57 - HB3 LYS+ 72 15.37 +/- 3.25 0.280% * 0.4319% (0.15 0.02 0.02) = 0.005% HN LYS+ 60 - HB3 LYS+ 72 18.71 +/- 3.92 0.126% * 0.6842% (0.24 0.02 0.02) = 0.003% HN LYS+ 32 - HD3 PRO 52 15.67 +/- 1.71 0.130% * 0.4461% (0.16 0.02 0.02) = 0.002% HN LYS+ 32 - HB3 LYS+ 72 19.44 +/- 3.11 0.066% * 0.5240% (0.19 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1912 (4.43, 1.66, 34.55 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1913 (4.37, 1.85, 34.50 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 1914 (2.24, 1.67, 34.43 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 1915 (2.14, 2.36, 34.32 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.23) kept Peak 1916 (1.68, 1.85, 34.48 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 1917 (1.67, 1.66, 34.47 ppm): 3 diagonal assignments: HB3 MET 97 - HB3 MET 97 (0.36) kept HB VAL 99 - HB VAL 99 (0.05) kept HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 1918 (1.51, 1.86, 34.37 ppm): 27 chemical-shift based assignments, quality = 0.434, support = 3.46, residual support = 52.4: O HB2 LYS+ 72 - HB3 LYS+ 72 1.75 +/- 0.00 68.130% * 16.5401% (0.55 1.00 2.63 19.88) = 62.265% kept O T HG3 PRO 52 - HD3 PRO 52 2.51 +/- 0.28 9.330% * 40.3942% (0.18 10.00 3.89 13.08) = 20.824% kept O HG3 LYS+ 72 - HB3 LYS+ 72 2.75 +/- 0.25 5.362% * 30.1618% (0.56 1.00 4.70 19.88) = 8.936% kept T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 14.257% * 10.1058% (0.04 10.00 7.44 445.64) = 7.961% kept HG3 PRO 52 - HB3 LYS+ 72 7.83 +/- 2.16 2.272% * 0.0981% (0.43 1.00 0.02 0.02) = 0.012% QB ALA 70 - HB3 LYS+ 72 6.29 +/- 1.61 0.519% * 0.0286% (0.13 1.00 0.02 0.31) = 0.001% T HG3 LYS+ 72 - HD3 PRO 52 9.47 +/- 2.33 0.027% * 0.5286% (0.23 10.00 0.02 0.02) = 0.001% T HG LEU 74 - HB3 LYS+ 72 6.99 +/- 0.93 0.023% * 0.2454% (0.11 10.00 0.02 0.02) = 0.000% T QB ALA 70 - HD3 PRO 52 8.90 +/- 1.36 0.013% * 0.1177% (0.05 10.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HD3 PRO 52 8.81 +/- 1.83 0.028% * 0.0518% (0.23 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HB2 LYS+ 66 8.38 +/- 1.49 0.013% * 0.0965% (0.42 1.00 0.02 0.17) = 0.000% T HG LEU 74 - HB2 LYS+ 66 9.92 +/- 1.38 0.004% * 0.2415% (0.11 10.00 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 LYS+ 72 10.51 +/- 2.96 0.009% * 0.0396% (0.17 1.00 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 LYS+ 66 15.51 +/- 3.93 0.008% * 0.0390% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 43 - HB2 LYS+ 66 14.65 +/- 2.67 0.002% * 0.1095% (0.48 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HB2 LYS+ 66 13.86 +/- 2.83 0.001% * 0.1238% (0.54 1.00 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB2 LYS+ 66 14.29 +/- 2.67 0.000% * 0.1263% (0.55 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB3 LYS+ 72 18.86 +/- 4.29 0.000% * 0.1281% (0.56 1.00 0.02 0.02) = 0.000% QB ALA 70 - HB2 LYS+ 66 11.46 +/- 0.78 0.001% * 0.0281% (0.12 1.00 0.02 0.02) = 0.000% QG2 VAL 80 - HD3 PRO 52 11.49 +/- 1.99 0.001% * 0.0163% (0.07 1.00 0.02 0.02) = 0.000% T HG LEU 9 - HD3 PRO 52 19.54 +/- 2.98 0.000% * 0.2992% (0.13 10.00 0.02 0.02) = 0.000% HG LEU 43 - HD3 PRO 52 15.11 +/- 1.78 0.000% * 0.0458% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 43 - HB3 LYS+ 72 19.42 +/- 3.14 0.000% * 0.1113% (0.49 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB2 LYS+ 66 22.78 +/- 4.21 0.000% * 0.1260% (0.55 1.00 0.02 0.02) = 0.000% HG LEU 9 - HB3 LYS+ 72 20.68 +/- 4.15 0.000% * 0.0727% (0.32 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HD3 PRO 52 18.95 +/- 2.83 0.000% * 0.0527% (0.23 1.00 0.02 0.02) = 0.000% HG LEU 9 - HB2 LYS+ 66 24.82 +/- 4.82 0.000% * 0.0715% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1919 (1.11, 1.85, 34.53 ppm): 21 chemical-shift based assignments, quality = 0.229, support = 7.12, residual support = 422.7: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 78.757% * 55.1928% (0.23 10.00 7.44 445.64) = 94.817% kept T QG2 THR 96 - HD3 PRO 52 5.87 +/- 2.15 6.792% * 31.6427% (0.19 10.00 1.43 3.10) = 4.688% kept T QG2 THR 95 - HD3 PRO 52 6.68 +/- 1.62 2.549% * 8.5439% (0.04 10.00 3.48 20.01) = 0.475% QG2 THR 61 - HB2 LYS+ 66 6.02 +/- 2.04 2.130% * 0.2019% (0.85 1.00 0.02 0.17) = 0.009% T HG LEU 74 - HB3 LYS+ 72 6.99 +/- 0.93 0.418% * 0.4560% (0.19 10.00 0.02 0.02) = 0.004% T HG LEU 74 - HB2 LYS+ 66 9.92 +/- 1.38 0.070% * 2.1270% (0.89 10.00 0.02 0.02) = 0.003% QG2 THR 95 - HB3 LYS+ 72 8.20 +/- 3.24 7.472% * 0.0071% (0.03 1.00 0.02 0.49) = 0.001% QG2 THR 96 - HB3 LYS+ 72 8.43 +/- 2.93 1.163% * 0.0366% (0.15 1.00 0.02 0.02) = 0.001% QG2 THR 95 - HB2 LYS+ 66 10.95 +/- 3.15 0.437% * 0.0329% (0.14 1.00 0.02 0.02) = 0.000% T QG2 THR 61 - HD3 PRO 52 11.69 +/- 1.87 0.019% * 0.5238% (0.22 10.00 0.02 0.02) = 0.000% QG2 THR 96 - HB2 LYS+ 66 11.37 +/- 2.62 0.029% * 0.1709% (0.72 1.00 0.02 0.02) = 0.000% QG2 THR 79 - HB3 LYS+ 72 11.25 +/- 2.80 0.110% * 0.0277% (0.12 1.00 0.02 0.02) = 0.000% T QG2 THR 79 - HD3 PRO 52 13.39 +/- 1.55 0.009% * 0.3359% (0.14 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 32 - HD3 PRO 52 15.29 +/- 2.78 0.011% * 0.1709% (0.07 10.00 0.02 0.02) = 0.000% T QB ALA 33 - HD3 PRO 52 15.02 +/- 2.50 0.005% * 0.1889% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 33 - HB2 LYS+ 66 15.94 +/- 4.48 0.008% * 0.0728% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 79 - HB2 LYS+ 66 17.06 +/- 2.91 0.004% * 0.1294% (0.54 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 LYS+ 66 17.81 +/- 4.55 0.007% * 0.0659% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 61 - HB3 LYS+ 72 15.63 +/- 3.07 0.006% * 0.0433% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 33 - HB3 LYS+ 72 18.24 +/- 3.37 0.002% * 0.0156% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB3 LYS+ 72 18.99 +/- 3.41 0.001% * 0.0141% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 1920 (1.10, 1.67, 34.54 ppm): 10 chemical-shift based assignments, quality = 0.155, support = 7.15, residual support = 424.9: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 75.992% * 51.4860% (0.16 10.00 7.44 445.64) = 95.331% kept T QG2 THR 96 - HD3 PRO 52 5.87 +/- 2.15 7.230% * 16.5995% (0.07 10.00 1.43 3.10) = 2.924% kept QG2 THR 96 - HB3 MET 97 4.98 +/- 0.99 6.383% * 6.8124% (0.31 1.00 1.33 1.84) = 1.059% kept T QG2 THR 95 - HD3 PRO 52 6.68 +/- 1.62 1.274% * 21.3294% (0.06 10.00 3.48 20.01) = 0.662% QG2 THR 95 - HB3 MET 97 6.25 +/- 2.07 9.043% * 0.0939% (0.29 1.00 0.02 0.02) = 0.021% T HG LEU 74 - HB3 MET 97 10.25 +/- 1.46 0.037% * 2.2677% (0.69 10.00 0.02 0.02) = 0.002% T QG2 THR 61 - HD3 PRO 52 11.69 +/- 1.87 0.014% * 0.5007% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 79 - HB3 MET 97 15.60 +/- 4.01 0.018% * 0.2109% (0.64 1.00 0.02 0.02) = 0.000% T QG2 THR 79 - HD3 PRO 52 13.39 +/- 1.55 0.007% * 0.4789% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 61 - HB3 MET 97 17.47 +/- 2.85 0.002% * 0.2205% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1921 (0.90, 1.66, 34.53 ppm): 34 chemical-shift based assignments, quality = 0.0926, support = 7.12, residual support = 419.1: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 75.684% * 40.5125% (0.09 7.44 445.64) = 93.706% kept HG13 ILE 68 - HD3 PRO 52 4.84 +/- 0.65 3.230% * 31.8392% (0.14 3.53 39.80) = 3.142% kept QG2 VAL 99 - HB3 MET 97 4.42 +/- 1.62 16.554% * 4.1323% (0.28 0.24 0.02) = 2.091% kept QG2 VAL 73 - HD3 PRO 52 6.01 +/- 1.54 3.199% * 10.6939% (0.06 2.92 23.93) = 1.046% kept QG1 VAL 47 - HB3 MET 97 14.08 +/- 4.26 0.164% * 1.0141% (0.81 0.02 0.02) = 0.005% QD1 LEU 67 - HD3 PRO 52 8.15 +/- 1.08 0.405% * 0.1885% (0.15 0.02 1.32) = 0.002% HG13 ILE 68 - HB3 MET 97 11.86 +/- 2.42 0.051% * 0.9445% (0.76 0.02 0.02) = 0.001% QG2 VAL 47 - HB3 MET 97 14.59 +/- 3.73 0.070% * 0.4980% (0.40 0.02 0.02) = 0.001% QG2 VAL 105 - HD3 PRO 52 11.12 +/- 2.06 0.166% * 0.1949% (0.16 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 MET 97 13.66 +/- 2.66 0.028% * 0.9874% (0.79 0.02 0.02) = 0.001% HG LEU 74 - HB3 MET 97 10.25 +/- 1.46 0.046% * 0.5704% (0.46 0.02 0.02) = 0.001% QG2 VAL 73 - HB3 MET 97 10.21 +/- 2.38 0.062% * 0.3840% (0.31 0.02 0.02) = 0.001% QG1 VAL 80 - HB3 MET 97 13.63 +/- 4.02 0.023% * 0.8546% (0.68 0.02 0.02) = 0.001% QD1 ILE 100 - HB3 MET 97 10.66 +/- 0.83 0.033% * 0.5580% (0.45 0.02 0.02) = 0.001% QG1 VAL 47 - HD3 PRO 52 9.92 +/- 2.18 0.071% * 0.1936% (0.15 0.02 0.14) = 0.000% QG2 VAL 105 - HB3 MET 97 14.99 +/- 2.61 0.007% * 1.0209% (0.82 0.02 0.02) = 0.000% QG2 VAL 99 - HD3 PRO 52 8.75 +/- 1.18 0.099% * 0.0666% (0.05 0.02 0.02) = 0.000% QG2 VAL 47 - HD3 PRO 52 10.23 +/- 1.62 0.055% * 0.0951% (0.08 0.02 0.14) = 0.000% QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.026% * 0.1065% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB3 MET 97 18.80 +/- 4.02 0.002% * 0.9445% (0.76 0.02 0.02) = 0.000% QG1 VAL 80 - HD3 PRO 52 12.59 +/- 2.18 0.011% * 0.1631% (0.13 0.02 0.02) = 0.000% QG1 VAL 40 - HB3 MET 97 19.49 +/- 4.62 0.003% * 0.4587% (0.37 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 MET 97 20.56 +/- 3.50 0.001% * 0.9678% (0.77 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD3 PRO 52 15.01 +/- 2.37 0.005% * 0.1803% (0.14 0.02 0.02) = 0.000% QG2 VAL 87 - HD3 PRO 52 18.28 +/- 1.93 0.002% * 0.1847% (0.15 0.02 0.02) = 0.000% QG1 VAL 40 - HD3 PRO 52 16.96 +/- 2.15 0.002% * 0.0876% (0.07 0.02 0.02) = 0.000% QG1 VAL 122 - HB3 MET 97 40.67 +/- 8.51 0.000% * 0.7028% (0.56 0.02 0.02) = 0.000% QG2 VAL 125 - HB3 MET 97 45.65 +/-10.11 0.000% * 0.4980% (0.40 0.02 0.02) = 0.000% QG2 VAL 122 - HB3 MET 97 40.54 +/- 8.59 0.000% * 0.2278% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 120 - HB3 MET 97 44.36 +/- 9.73 0.000% * 0.3840% (0.31 0.02 0.02) = 0.000% QG1 VAL 122 - HD3 PRO 52 39.86 +/- 8.66 0.000% * 0.1341% (0.11 0.02 0.02) = 0.000% QG2 VAL 125 - HD3 PRO 52 44.80 +/-10.56 0.000% * 0.0951% (0.08 0.02 0.02) = 0.000% QG2 VAL 122 - HD3 PRO 52 39.66 +/- 8.80 0.000% * 0.0435% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 120 - HD3 PRO 52 43.42 +/-10.01 0.000% * 0.0733% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1922 (8.59, 1.88, 34.05 ppm): 8 chemical-shift based assignments, quality = 0.214, support = 4.01, residual support = 16.5: HN VAL 73 - HB3 LYS+ 72 3.72 +/- 0.51 94.657% * 59.6585% (0.22 4.03 16.24) = 96.828% kept HN VAL 73 - HD3 PRO 52 7.73 +/- 1.59 4.803% * 38.4800% (0.17 3.35 23.93) = 3.169% kept HN VAL 80 - HB3 LYS+ 72 12.77 +/- 2.74 0.231% * 0.3539% (0.26 0.02 0.02) = 0.001% HN LYS+ 20 - HD3 PRO 52 11.69 +/- 1.15 0.183% * 0.2642% (0.19 0.02 0.02) = 0.001% HN LYS+ 20 - HB3 LYS+ 72 14.85 +/- 2.78 0.078% * 0.3408% (0.25 0.02 0.02) = 0.000% HN VAL 80 - HD3 PRO 52 14.73 +/- 1.28 0.036% * 0.2744% (0.20 0.02 0.02) = 0.000% HN THR 39 - HB3 LYS+ 72 24.03 +/- 4.42 0.006% * 0.3539% (0.26 0.02 0.02) = 0.000% HN THR 39 - HD3 PRO 52 20.00 +/- 1.86 0.006% * 0.2744% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1923 (8.32, 2.18, 33.96 ppm): 56 chemical-shift based assignments, quality = 0.624, support = 1.27, residual support = 3.13: HN VAL 99 - HG3 GLN 16 6.62 +/- 3.36 31.267% * 22.9513% (0.70 0.86 2.84) = 41.213% kept HN VAL 99 - HG2 GLN 16 6.87 +/- 3.21 19.688% * 32.7506% (0.77 1.12 2.84) = 37.031% kept HN GLU- 50 - HD3 PRO 52 5.97 +/- 0.42 15.737% * 22.7620% (0.25 2.43 4.42) = 20.572% kept HN ASN 76 - HD3 PRO 52 9.41 +/- 1.37 1.256% * 7.6638% (0.38 0.53 0.02) = 0.553% HN GLU- 50 - HG2 GLN 16 9.55 +/- 2.14 5.234% * 0.4744% (0.62 0.02 0.02) = 0.143% HN VAL 99 - HD3 PRO 52 8.88 +/- 1.18 1.562% * 1.0025% (0.30 0.09 0.02) = 0.090% HN ASN 76 - HG3 GLN 16 10.35 +/- 2.76 2.135% * 0.6646% (0.87 0.02 0.02) = 0.082% HN GLU- 50 - HG3 GLN 16 10.01 +/- 2.16 2.927% * 0.4309% (0.57 0.02 0.02) = 0.072% HN ASN 76 - HG2 GLN 102 10.93 +/- 3.07 1.242% * 0.7454% (0.98 0.02 0.02) = 0.053% HN ASN 76 - HB3 LYS+ 78 7.42 +/- 1.12 9.191% * 0.0987% (0.13 0.02 0.02) = 0.052% HN ASN 76 - HG2 GLN 16 10.55 +/- 2.52 1.136% * 0.7318% (0.96 0.02 0.02) = 0.048% HN ALA 91 - HD3 PRO 52 12.92 +/- 1.85 0.293% * 1.2646% (0.11 0.31 0.02) = 0.021% HN GLU- 109 - HG2 GLN 102 13.14 +/- 4.76 2.333% * 0.1308% (0.17 0.02 0.02) = 0.018% HN VAL 99 - HG2 GLN 102 11.23 +/- 0.93 0.410% * 0.5982% (0.78 0.02 0.02) = 0.014% HN ASN 76 - HG3 GLN 102 10.79 +/- 2.84 1.306% * 0.1240% (0.16 0.02 0.02) = 0.009% HN GLU- 50 - HG2 GLN 102 14.78 +/- 2.71 0.271% * 0.4833% (0.63 0.02 0.02) = 0.008% HN ALA 91 - HG2 GLN 16 15.48 +/- 3.03 0.400% * 0.2039% (0.27 0.02 0.02) = 0.005% HN VAL 99 - HG3 GLN 102 11.14 +/- 1.34 0.505% * 0.0995% (0.13 0.02 0.02) = 0.003% HN GLY 114 - HG2 GLN 102 22.83 +/- 6.10 0.058% * 0.7404% (0.97 0.02 0.02) = 0.002% HN ALA 91 - HG3 GLN 16 16.01 +/- 3.07 0.200% * 0.1852% (0.24 0.02 0.02) = 0.002% HN LEU 9 - HG2 GLN 102 19.70 +/- 7.04 0.266% * 0.1308% (0.17 0.02 0.02) = 0.002% HN VAL 99 - HB3 LYS+ 78 15.56 +/- 4.08 0.397% * 0.0792% (0.10 0.02 0.02) = 0.002% HN GLU- 109 - HG3 GLN 102 13.58 +/- 4.56 0.909% * 0.0218% (0.03 0.02 0.02) = 0.001% HN LEU 9 - HG3 GLN 16 14.86 +/- 3.32 0.131% * 0.1167% (0.15 0.02 0.02) = 0.001% HN GLU- 50 - HG3 GLN 102 14.63 +/- 2.52 0.150% * 0.0804% (0.11 0.02 0.02) = 0.001% HN LEU 9 - HG2 GLN 16 15.10 +/- 3.16 0.088% * 0.1284% (0.17 0.02 0.02) = 0.001% HN ALA 91 - HB3 LYS+ 78 14.42 +/- 4.50 0.345% * 0.0275% (0.04 0.02 0.02) = 0.001% HN GLY 114 - HG3 GLN 102 23.14 +/- 5.88 0.056% * 0.1232% (0.16 0.02 0.02) = 0.000% HN GLY 114 - HG3 GLN 16 27.49 +/- 6.40 0.008% * 0.6602% (0.87 0.02 0.02) = 0.000% HN GLY 114 - HG2 GLN 16 28.03 +/- 6.20 0.007% * 0.7269% (0.95 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 78 17.27 +/- 3.26 0.065% * 0.0640% (0.08 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLN 16 18.29 +/- 3.92 0.033% * 0.1167% (0.15 0.02 0.02) = 0.000% HN GLU- 109 - HB3 LYS+ 78 16.18 +/- 6.63 0.193% * 0.0173% (0.02 0.02 0.02) = 0.000% HN GLU- 109 - HG2 GLN 16 18.68 +/- 3.74 0.021% * 0.1284% (0.17 0.02 0.02) = 0.000% HN ALA 91 - HG2 GLN 102 21.27 +/- 2.98 0.011% * 0.2077% (0.27 0.02 0.02) = 0.000% HN LEU 9 - HG3 GLN 102 19.78 +/- 6.90 0.094% * 0.0218% (0.03 0.02 0.02) = 0.000% HN GLY 114 - HD3 PRO 52 28.54 +/- 5.30 0.004% * 0.2867% (0.38 0.02 0.02) = 0.000% HN LEU 9 - HD3 PRO 52 18.88 +/- 2.70 0.020% * 0.0507% (0.07 0.02 0.02) = 0.000% HN GLU- 109 - HD3 PRO 52 18.83 +/- 2.64 0.018% * 0.0507% (0.07 0.02 0.02) = 0.000% HN GLY 114 - HB3 LYS+ 78 26.52 +/- 7.10 0.005% * 0.0980% (0.13 0.02 0.02) = 0.000% HN ALA 91 - HG3 GLN 102 21.08 +/- 2.85 0.010% * 0.0345% (0.05 0.02 0.02) = 0.000% HN LEU 9 - HB3 LYS+ 78 22.66 +/- 6.56 0.020% * 0.0173% (0.02 0.02 0.02) = 0.000% HN GLY 114 - HG2 MET 126 37.58 +/- 4.66 0.000% * 0.5034% (0.66 0.02 0.02) = 0.000% HN LEU 9 - HG2 MET 126 58.86 +/-17.43 0.001% * 0.0889% (0.12 0.02 0.02) = 0.000% HN GLY 114 - HG3 MET 126 37.54 +/- 4.82 0.000% * 0.1562% (0.20 0.02 0.02) = 0.000% HN LEU 9 - HG3 MET 126 58.71 +/-17.60 0.001% * 0.0276% (0.04 0.02 0.02) = 0.000% HN ASN 76 - HG2 MET 126 55.93 +/-10.53 0.000% * 0.5068% (0.66 0.02 0.02) = 0.000% HN VAL 99 - HG2 MET 126 56.08 +/-10.50 0.000% * 0.4067% (0.53 0.02 0.02) = 0.000% HN GLU- 50 - HG2 MET 126 60.00 +/-13.05 0.000% * 0.3286% (0.43 0.02 0.02) = 0.000% HN ASN 76 - HG3 MET 126 55.79 +/-10.76 0.000% * 0.1573% (0.21 0.02 0.02) = 0.000% HN VAL 99 - HG3 MET 126 55.99 +/-10.59 0.000% * 0.1262% (0.17 0.02 0.02) = 0.000% HN GLU- 109 - HG2 MET 126 47.92 +/- 6.01 0.000% * 0.0889% (0.12 0.02 0.02) = 0.000% HN GLU- 50 - HG3 MET 126 59.84 +/-13.17 0.000% * 0.1020% (0.13 0.02 0.02) = 0.000% HN ALA 91 - HG2 MET 126 61.96 +/-12.95 0.000% * 0.1412% (0.19 0.02 0.02) = 0.000% HN GLU- 109 - HG3 MET 126 47.78 +/- 6.35 0.000% * 0.0276% (0.04 0.02 0.02) = 0.000% HN ALA 91 - HG3 MET 126 61.77 +/-13.12 0.000% * 0.0438% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.12 A, kept. Peak 1924 (8.22, 1.85, 33.99 ppm): 24 chemical-shift based assignments, quality = 0.452, support = 2.15, residual support = 18.7: HN VAL 94 - HB3 LYS+ 72 6.63 +/- 2.61 33.194% * 45.2657% (0.64 1.82 2.98) = 57.579% kept HN VAL 94 - HD3 PRO 52 5.54 +/- 1.30 46.962% * 21.8389% (0.21 2.69 43.15) = 39.301% kept HN LEU 67 - HD3 PRO 52 7.67 +/- 0.81 5.435% * 8.8151% (0.11 1.99 1.32) = 1.836% kept HN SER 49 - HD3 PRO 52 8.97 +/- 0.73 2.075% * 8.7884% (0.17 1.31 0.02) = 0.699% HN VAL 105 - HD3 PRO 52 10.38 +/- 1.80 1.009% * 11.2128% (0.20 1.41 0.02) = 0.433% HN VAL 105 - HB3 LYS+ 72 10.35 +/- 2.66 3.141% * 0.4864% (0.63 0.02 0.02) = 0.059% HN SER 49 - HB3 LYS+ 72 14.18 +/- 3.30 2.873% * 0.4117% (0.53 0.02 0.02) = 0.045% HN LEU 67 - HB3 LYS+ 72 11.97 +/- 2.66 3.094% * 0.2705% (0.35 0.02 0.02) = 0.032% HN LYS+ 81 - HB3 LYS+ 72 13.14 +/- 2.71 0.441% * 0.2705% (0.35 0.02 0.02) = 0.005% HN GLY 58 - HD3 PRO 52 11.05 +/- 1.01 0.498% * 0.1087% (0.14 0.02 0.02) = 0.002% HN GLY 58 - HB3 LYS+ 72 15.95 +/- 2.89 0.151% * 0.3326% (0.43 0.02 0.02) = 0.002% HN GLU- 45 - HB3 LYS+ 72 18.15 +/- 3.52 0.109% * 0.3930% (0.51 0.02 0.02) = 0.002% HN GLU- 12 - HB3 LYS+ 72 15.60 +/- 3.33 0.175% * 0.2114% (0.27 0.02 0.02) = 0.001% HN ALA 11 - HB3 LYS+ 72 17.01 +/- 3.00 0.063% * 0.4295% (0.55 0.02 0.02) = 0.001% HN GLU- 45 - HD3 PRO 52 13.48 +/- 1.50 0.198% * 0.1284% (0.17 0.02 0.02) = 0.001% HN GLU- 12 - HD3 PRO 52 13.29 +/- 1.30 0.189% * 0.0691% (0.09 0.02 0.02) = 0.000% HN ALA 11 - HD3 PRO 52 14.87 +/- 1.80 0.091% * 0.1404% (0.18 0.02 0.02) = 0.000% HN ALA 33 - HB3 LYS+ 72 20.56 +/- 3.83 0.118% * 0.0901% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - HD3 PRO 52 15.36 +/- 1.48 0.074% * 0.0884% (0.11 0.02 0.02) = 0.000% HN ALA 33 - HD3 PRO 52 16.72 +/- 3.02 0.108% * 0.0294% (0.04 0.02 0.02) = 0.000% HN MET 118 - HB3 LYS+ 72 36.24 +/- 5.84 0.001% * 0.2911% (0.38 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 LYS+ 72 33.50 +/- 5.54 0.001% * 0.1754% (0.23 0.02 0.02) = 0.000% HN LYS+ 117 - HD3 PRO 52 34.02 +/- 6.94 0.002% * 0.0573% (0.07 0.02 0.02) = 0.000% HN MET 118 - HD3 PRO 52 36.66 +/- 7.22 0.001% * 0.0951% (0.12 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.03 A, kept. Peak 1925 (7.97, 1.87, 34.08 ppm): 6 chemical-shift based assignments, quality = 0.366, support = 4.39, residual support = 187.7: O HN LYS+ 72 - HB3 LYS+ 72 3.26 +/- 0.43 74.588% * 49.6793% (0.41 3.62 19.88) = 75.639% kept HE22 GLN 16 - HD3 PRO 52 4.15 +/- 0.65 24.121% * 49.4629% (0.22 6.79 708.91) = 24.355% kept HE22 GLN 16 - HB3 LYS+ 72 9.50 +/- 2.07 0.671% * 0.4120% (0.62 0.02 0.02) = 0.006% HN LYS+ 72 - HD3 PRO 52 8.59 +/- 1.04 0.612% * 0.0971% (0.15 0.02 0.02) = 0.001% HN LEU 43 - HD3 PRO 52 16.58 +/- 1.49 0.005% * 0.0911% (0.14 0.02 0.02) = 0.000% HN LEU 43 - HB3 LYS+ 72 20.87 +/- 3.40 0.002% * 0.2575% (0.39 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 1926 (4.96, 2.20, 34.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1927 (4.79, 2.18, 34.01 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1928 (4.58, 1.87, 34.09 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 1929 (1.86, 1.85, 33.93 ppm): 2 diagonal assignments: HB3 LYS+ 72 - HB3 LYS+ 72 (0.46) kept HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 1931 (1.68, 2.27, 34.08 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 1932 (1.68, 2.22, 34.06 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 1933 (0.97, 2.18, 33.97 ppm): 42 chemical-shift based assignments, quality = 0.291, support = 7.39, residual support = 442.8: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 92.809% * 77.5182% (0.29 10.00 7.44 445.64) = 99.366% kept T HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 2.260% * 20.0038% (0.08 10.00 3.33 39.80) = 0.625% HG LEU 74 - HG2 GLN 16 6.64 +/- 1.00 1.806% * 0.1989% (0.75 1.00 0.02 101.50) = 0.005% HG LEU 74 - HG3 GLN 16 7.00 +/- 1.14 1.271% * 0.1663% (0.63 1.00 0.02 101.50) = 0.003% T QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.251% * 0.1560% (0.06 10.00 0.02 0.02) = 0.001% HG12 ILE 68 - HG2 GLN 16 9.39 +/- 2.51 0.502% * 0.0513% (0.19 1.00 0.02 1.02) = 0.000% HG12 ILE 68 - HG3 GLN 16 9.85 +/- 2.71 0.573% * 0.0429% (0.16 1.00 0.02 1.02) = 0.000% HG LEU 74 - HG2 GLN 102 11.43 +/- 1.23 0.039% * 0.1902% (0.72 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 78 11.59 +/- 2.31 0.163% * 0.0221% (0.08 1.00 0.02 0.02) = 0.000% T QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.012% * 0.2000% (0.08 10.00 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG3 GLN 16 12.67 +/- 2.59 0.045% * 0.0429% (0.16 1.00 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 GLN 16 12.79 +/- 2.40 0.030% * 0.0513% (0.19 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 63 - HD3 PRO 52 15.99 +/- 1.62 0.004% * 0.2810% (0.11 10.00 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 GLN 16 12.66 +/- 2.40 0.021% * 0.0400% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 GLN 16 13.72 +/- 2.37 0.016% * 0.0429% (0.16 1.00 0.02 0.02) = 0.000% HG12 ILE 68 - HG2 GLN 102 13.97 +/- 2.02 0.013% * 0.0491% (0.19 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 GLN 16 13.78 +/- 2.16 0.012% * 0.0513% (0.19 1.00 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 LYS+ 78 13.51 +/- 3.12 0.097% * 0.0057% (0.02 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 GLN 16 13.14 +/- 2.44 0.015% * 0.0335% (0.13 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 GLN 102 17.02 +/- 5.01 0.010% * 0.0491% (0.19 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 GLN 102 15.73 +/- 3.50 0.010% * 0.0383% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 20 - HD3 PRO 52 13.67 +/- 1.96 0.019% * 0.0200% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 GLN 102 16.84 +/- 4.93 0.007% * 0.0491% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG2 GLN 16 19.29 +/- 3.02 0.001% * 0.0721% (0.27 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG2 GLN 102 23.53 +/- 3.94 0.001% * 0.0689% (0.26 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG3 GLN 16 19.84 +/- 3.00 0.001% * 0.0603% (0.23 1.00 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB3 LYS+ 78 21.05 +/- 5.30 0.004% * 0.0057% (0.02 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 LYS+ 78 20.62 +/- 4.46 0.004% * 0.0057% (0.02 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LYS+ 78 17.65 +/- 2.67 0.003% * 0.0045% (0.02 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB3 LYS+ 78 24.60 +/- 3.12 0.000% * 0.0080% (0.03 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 MET 126 49.68 +/-12.36 0.000% * 0.0383% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 74 - HG2 MET 126 57.74 +/-10.58 0.000% * 0.1486% (0.56 1.00 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 MET 126 49.59 +/-12.46 0.000% * 0.0136% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 MET 126 58.35 +/-13.21 0.000% * 0.0383% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 MET 126 51.93 +/-11.63 0.000% * 0.0299% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 74 - HG3 MET 126 57.60 +/-10.79 0.000% * 0.0528% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 68 - HG2 MET 126 59.06 +/-11.27 0.000% * 0.0383% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG3 MET 126 58.24 +/-13.32 0.000% * 0.0136% (0.05 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG2 MET 126 65.30 +/-14.81 0.000% * 0.0539% (0.20 1.00 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 MET 126 51.78 +/-11.78 0.000% * 0.0106% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 68 - HG3 MET 126 58.90 +/-11.50 0.000% * 0.0136% (0.05 1.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG3 MET 126 65.07 +/-14.98 0.000% * 0.0191% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1934 (0.82, 1.85, 33.98 ppm): 30 chemical-shift based assignments, quality = 0.164, support = 4.85, residual support = 178.3: T QG1 VAL 94 - HD3 PRO 52 3.72 +/- 1.72 23.271% * 37.8398% (0.22 10.00 3.22 43.15) = 43.585% kept T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 50.630% * 13.4543% (0.08 10.00 7.44 445.64) = 33.716% kept T QD2 LEU 17 - HD3 PRO 52 4.77 +/- 1.45 12.649% * 34.9305% (0.20 10.00 4.30 42.31) = 21.870% kept QG1 VAL 94 - HB3 LYS+ 72 6.16 +/- 1.78 1.567% * 10.1264% (0.65 1.00 1.77 2.98) = 0.785% QB ALA 93 - HB3 LYS+ 72 6.55 +/- 2.67 8.121% * 0.0429% (0.25 1.00 0.02 0.02) = 0.017% QD2 LEU 17 - HB3 LYS+ 72 7.66 +/- 1.87 2.146% * 0.1055% (0.60 1.00 0.02 0.02) = 0.011% T QD2 LEU 67 - HD3 PRO 52 6.29 +/- 1.22 0.537% * 0.2142% (0.12 10.00 0.02 1.32) = 0.006% T HG LEU 74 - HB3 LYS+ 72 6.99 +/- 0.93 0.262% * 0.4063% (0.23 10.00 0.02 0.02) = 0.005% T QG1 VAL 13 - HD3 PRO 52 7.37 +/- 1.10 0.136% * 0.3394% (0.19 10.00 0.02 0.02) = 0.002% T QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.021% * 0.3190% (0.18 10.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB3 LYS+ 72 9.15 +/- 1.55 0.099% * 0.0647% (0.37 1.00 0.02 0.02) = 0.000% T QG2 VAL 13 - HD3 PRO 52 8.90 +/- 1.41 0.039% * 0.1556% (0.09 10.00 0.02 0.02) = 0.000% QB ALA 93 - HD3 PRO 52 6.82 +/- 1.19 0.385% * 0.0142% (0.08 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB3 LYS+ 72 11.95 +/- 3.17 0.073% * 0.0470% (0.27 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB3 LYS+ 72 10.87 +/- 2.87 0.030% * 0.1025% (0.59 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LYS+ 72 12.75 +/- 2.87 0.018% * 0.0955% (0.55 1.00 0.02 0.02) = 0.000% T QD2 LEU 90 - HD3 PRO 52 13.26 +/- 2.09 0.005% * 0.3161% (0.18 10.00 0.02 0.02) = 0.000% T QD1 ILE 29 - HD3 PRO 52 15.46 +/- 2.11 0.003% * 0.3030% (0.17 10.00 0.02 0.02) = 0.000% QD1 ILE 100 - HB3 LYS+ 72 12.99 +/- 2.79 0.007% * 0.0963% (0.55 1.00 0.02 0.02) = 0.000% QD1 ILE 29 - HB3 LYS+ 72 17.62 +/- 2.97 0.001% * 0.0915% (0.52 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD3 PRO 52 23.57 +/- 3.94 0.000% * 0.2748% (0.16 10.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB3 LYS+ 72 22.70 +/- 4.19 0.000% * 0.0830% (0.47 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB3 LYS+ 72 26.83 +/- 5.18 0.000% * 0.1133% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB3 LYS+ 72 26.46 +/- 4.79 0.000% * 0.1120% (0.64 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HD3 PRO 52 27.15 +/- 5.60 0.000% * 0.0371% (0.21 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HD3 PRO 52 27.60 +/- 5.75 0.000% * 0.0375% (0.21 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 117 - HD3 PRO 52 36.81 +/- 6.51 0.000% * 0.1291% (0.07 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 117 - HD3 PRO 52 36.55 +/- 6.76 0.000% * 0.0842% (0.05 10.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 LYS+ 72 36.36 +/- 5.16 0.000% * 0.0390% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 LYS+ 72 36.10 +/- 5.33 0.000% * 0.0254% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 1935 (0.69, 1.85, 33.99 ppm): 18 chemical-shift based assignments, quality = 0.272, support = 2.76, residual support = 33.6: QG2 VAL 94 - HD3 PRO 52 3.53 +/- 1.21 57.171% * 27.7415% (0.21 3.03 43.15) = 71.661% kept QG2 VAL 94 - HB3 LYS+ 72 5.80 +/- 1.67 7.709% * 49.2772% (0.64 1.72 2.98) = 17.165% kept QG2 ILE 101 - HD3 PRO 52 5.19 +/- 1.07 15.139% * 14.1266% (0.11 3.00 22.38) = 9.663% kept QG2 ILE 101 - HB3 LYS+ 72 8.24 +/- 3.04 16.377% * 1.7478% (0.33 0.12 0.02) = 1.293% kept QG2 ILE 48 - HD3 PRO 52 6.71 +/- 1.52 1.410% * 3.0566% (0.08 0.84 1.15) = 0.195% QG2 ILE 48 - HB3 LYS+ 72 11.58 +/- 2.88 0.822% * 0.2271% (0.26 0.02 0.02) = 0.008% HG2 PRO 59 - HB3 LYS+ 72 17.33 +/- 4.26 0.161% * 0.4845% (0.54 0.02 0.02) = 0.004% QD1 ILE 19 - HD3 PRO 52 8.77 +/- 1.37 0.307% * 0.1895% (0.21 0.02 0.02) = 0.003% HG12 ILE 19 - HD3 PRO 52 9.82 +/- 1.78 0.302% * 0.1784% (0.20 0.02 0.02) = 0.002% HG LEU 67 - HB3 LYS+ 72 12.51 +/- 2.17 0.062% * 0.5054% (0.57 0.02 0.02) = 0.001% HG LEU 67 - HD3 PRO 52 9.46 +/- 1.21 0.165% * 0.1614% (0.18 0.02 1.32) = 0.001% QD1 ILE 19 - HB3 LYS+ 72 11.85 +/- 2.64 0.041% * 0.5931% (0.67 0.02 0.02) = 0.001% QG1 VAL 62 - HD3 PRO 52 10.01 +/- 2.12 0.230% * 0.0867% (0.10 0.02 0.02) = 0.001% HG12 ILE 19 - HB3 LYS+ 72 13.55 +/- 3.14 0.032% * 0.5586% (0.63 0.02 0.02) = 0.001% QG1 VAL 62 - HB3 LYS+ 72 14.31 +/- 2.76 0.028% * 0.2713% (0.30 0.02 0.02) = 0.000% HG2 PRO 59 - HD3 PRO 52 13.27 +/- 2.24 0.033% * 0.1548% (0.17 0.02 0.02) = 0.000% HB2 LEU 9 - HB3 LYS+ 72 19.35 +/- 3.93 0.004% * 0.4845% (0.54 0.02 0.02) = 0.000% HB2 LEU 9 - HD3 PRO 52 18.36 +/- 3.14 0.005% * 0.1548% (0.17 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1936 (0.58, 2.18, 34.00 ppm): 14 chemical-shift based assignments, quality = 0.0828, support = 3.18, residual support = 20.4: T QD1 ILE 101 - HD3 PRO 52 4.49 +/- 0.84 35.957% * 67.2466% (0.07 10.00 3.62 22.38) = 82.093% kept QD1 ILE 101 - HG2 GLN 16 4.92 +/- 2.17 25.935% * 9.4432% (0.17 1.00 1.11 9.27) = 8.315% kept QD1 ILE 101 - HG3 GLN 16 4.88 +/- 2.18 29.894% * 6.7913% (0.13 1.00 1.03 9.27) = 6.893% kept QD1 ILE 101 - HG2 GLN 102 6.89 +/- 0.96 6.484% * 12.2367% (0.15 1.00 1.64 22.34) = 2.694% kept QD1 LEU 23 - HG2 GLN 102 20.90 +/- 4.45 0.050% * 0.8421% (0.85 1.00 0.02 0.02) = 0.001% QD1 LEU 23 - HB3 LYS+ 78 23.59 +/- 6.31 0.327% * 0.0955% (0.10 1.00 0.02 0.02) = 0.001% QD1 ILE 101 - HB3 LYS+ 78 10.99 +/- 2.60 1.291% * 0.0169% (0.02 1.00 0.02 0.02) = 0.001% QD1 LEU 23 - HG3 GLN 16 17.34 +/- 2.25 0.027% * 0.7441% (0.75 1.00 0.02 0.02) = 0.001% QD1 LEU 23 - HG2 GLN 16 17.41 +/- 2.05 0.019% * 0.9663% (0.97 1.00 0.02 0.02) = 0.001% QD1 LEU 23 - HD3 PRO 52 17.92 +/- 1.50 0.015% * 0.3806% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 23 - HG2 MET 126 51.08 +/-13.04 0.000% * 0.7471% (0.75 1.00 0.02 0.02) = 0.000% QD1 LEU 23 - HG3 MET 126 50.96 +/-13.06 0.000% * 0.3038% (0.30 1.00 0.02 0.02) = 0.000% QD1 ILE 101 - HG2 MET 126 46.75 +/- 8.79 0.000% * 0.1320% (0.13 1.00 0.02 0.02) = 0.000% QD1 ILE 101 - HG3 MET 126 46.65 +/- 8.91 0.000% * 0.0537% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1937 (8.93, 2.23, 33.85 ppm): 20 chemical-shift based assignments, quality = 0.319, support = 1.98, residual support = 3.1: HN THR 96 - HD3 PRO 52 6.65 +/- 1.56 62.862% * 88.2775% (0.32 1.99 3.10) = 99.844% kept HN MET 97 - HD3 PRO 52 8.24 +/- 1.15 20.493% * 0.1944% (0.07 0.02 0.02) = 0.072% HN GLN 102 - HD3 PRO 52 8.99 +/- 0.95 15.362% * 0.2471% (0.09 0.02 0.02) = 0.068% HN PHE 21 - HD3 PRO 52 14.78 +/- 1.56 0.669% * 0.9953% (0.36 0.02 0.02) = 0.012% HN ARG+ 22 - HD3 PRO 52 17.61 +/- 1.38 0.194% * 0.8059% (0.29 0.02 0.02) = 0.003% HN ARG+ 22 - HB2 LYS+ 113 30.92 +/-10.01 0.085% * 0.1783% (0.06 0.02 0.02) = 0.000% HN GLN 102 - HB2 LYS+ 113 22.90 +/- 5.32 0.213% * 0.0547% (0.02 0.02 0.02) = 0.000% HN PHE 21 - HB2 LYS+ 113 30.21 +/- 8.57 0.045% * 0.2202% (0.08 0.02 0.02) = 0.000% HN THR 96 - HB2 LYS+ 113 28.53 +/- 5.53 0.023% * 0.1966% (0.07 0.02 0.02) = 0.000% HN MET 97 - HB2 LYS+ 113 28.09 +/- 6.23 0.050% * 0.0430% (0.02 0.02 0.02) = 0.000% HN ARG+ 22 - HG3 MET 126 59.99 +/-14.58 0.001% * 1.6285% (0.58 0.02 0.02) = 0.000% HN PHE 21 - HG3 MET 126 59.37 +/-13.59 0.001% * 2.0113% (0.72 0.02 0.02) = 0.000% HN ARG+ 22 - HG2 MET 126 60.09 +/-14.55 0.001% * 0.6330% (0.23 0.02 0.02) = 0.000% HN THR 96 - HG3 MET 126 59.51 +/-10.60 0.000% * 1.7958% (0.64 0.02 0.02) = 0.000% HN PHE 21 - HG2 MET 126 59.49 +/-13.52 0.001% * 0.7817% (0.28 0.02 0.02) = 0.000% HN GLN 102 - HG3 MET 126 54.18 +/-10.65 0.001% * 0.4993% (0.18 0.02 0.02) = 0.000% HN THR 96 - HG2 MET 126 59.66 +/-10.43 0.000% * 0.6980% (0.25 0.02 0.02) = 0.000% HN GLN 102 - HG2 MET 126 54.29 +/-10.52 0.001% * 0.1941% (0.07 0.02 0.02) = 0.000% HN MET 97 - HG3 MET 126 59.12 +/-10.65 0.000% * 0.3928% (0.14 0.02 0.02) = 0.000% HN MET 97 - HG2 MET 126 59.23 +/-10.52 0.000% * 0.1527% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 15 structures by 1.37 A, eliminated. Peak unassigned. Peak 1938 (7.59, 2.01, 33.93 ppm): 6 chemical-shift based assignments, quality = 0.222, support = 8.48, residual support = 708.9: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 99.555% * 99.0376% (0.22 8.48 708.91) = 99.999% kept HN LYS+ 78 - HD3 PRO 52 12.53 +/- 1.84 0.194% * 0.3016% (0.29 0.02 0.02) = 0.001% HD21 ASN 15 - HD3 PRO 52 12.45 +/- 2.01 0.179% * 0.2963% (0.28 0.02 0.02) = 0.001% HN VAL 65 - HD3 PRO 52 13.52 +/- 0.95 0.069% * 0.1355% (0.13 0.02 0.02) = 0.000% HN ASP- 25 - HD3 PRO 52 23.15 +/- 3.00 0.003% * 0.0933% (0.09 0.02 0.02) = 0.000% HD22 ASN 119 - HD3 PRO 52 40.35 +/- 8.06 0.000% * 0.1355% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1939 (4.71, 2.24, 33.89 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 1940 (4.69, 2.11, 33.83 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 1944 (2.33, 2.33, 33.89 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.27) kept Peak 1945 (2.20, 2.16, 33.79 ppm): 6 diagonal assignments: HG2 MET 126 - HG2 MET 126 (0.25) kept HG2 GLN 102 - HG2 GLN 102 (0.18) kept HD3 PRO 52 - HD3 PRO 52 (0.18) kept HG2 GLN 16 - HG2 GLN 16 (0.17) kept HG3 GLN 16 - HG3 GLN 16 (0.07) kept HB2 LYS+ 113 - HB2 LYS+ 113 (0.06) kept Peak 1946 (2.21, 2.23, 33.83 ppm): 4 diagonal assignments: HG3 MET 126 - HG3 MET 126 (0.72) kept HD3 PRO 52 - HD3 PRO 52 (0.20) kept HG2 MET 126 - HG2 MET 126 (0.19) kept HB2 LYS+ 113 - HB2 LYS+ 113 (0.08) kept Peak 1949 (1.91, 2.23, 33.79 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.12) kept Peak 1951 (1.85, 0.68, 33.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1952 (0.73, 2.01, 33.91 ppm): 12 chemical-shift based assignments, quality = 0.108, support = 6.08, residual support = 320.7: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 79.875% * 20.0415% (0.05 7.44 445.64) = 69.541% kept QD1 ILE 68 - HD3 PRO 52 4.81 +/- 1.25 11.037% * 48.6865% (0.28 3.03 39.80) = 23.344% kept QG2 ILE 101 - HD3 PRO 52 5.19 +/- 1.07 6.931% * 21.8485% (0.13 3.00 22.38) = 6.579% kept QG2 ILE 48 - HD3 PRO 52 6.71 +/- 1.52 1.579% * 7.7425% (0.16 0.84 1.15) = 0.531% HG3 LYS+ 66 - HD3 PRO 52 7.44 +/- 0.94 0.408% * 0.2480% (0.22 0.02 0.17) = 0.004% HG LEU 67 - HD3 PRO 52 9.46 +/- 1.21 0.139% * 0.0568% (0.05 0.02 1.32) = 0.000% QD2 LEU 9 - HD3 PRO 52 16.32 +/- 2.94 0.007% * 0.3217% (0.28 0.02 0.02) = 0.000% QD1 LEU 9 - HD3 PRO 52 16.41 +/- 2.84 0.006% * 0.2911% (0.26 0.02 0.02) = 0.000% HG2 PRO 59 - HD3 PRO 52 13.27 +/- 2.24 0.013% * 0.0642% (0.06 0.02 0.02) = 0.000% QG2 VAL 40 - HD3 PRO 52 16.97 +/- 2.49 0.003% * 0.3132% (0.28 0.02 0.02) = 0.000% HB2 LEU 9 - HD3 PRO 52 18.36 +/- 3.14 0.002% * 0.0642% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 120 - HD3 PRO 52 42.87 +/- 9.40 0.000% * 0.3217% (0.28 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 1954 (3.70, 1.67, 33.37 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.11) kept Peak 1958 (8.35, 1.80, 33.11 ppm): 49 chemical-shift based assignments, quality = 0.213, support = 3.14, residual support = 16.6: HN GLU- 109 - HB3 LYS+ 108 3.55 +/- 0.79 16.498% * 35.5646% (0.26 2.85 9.12) = 47.755% kept O HN LYS+ 108 - HB3 LYS+ 108 3.84 +/- 0.34 11.337% * 43.3715% (0.21 4.17 30.21) = 40.020% kept HN GLY 114 - HB3 LYS+ 113 2.64 +/- 0.74 70.262% * 1.9632% (0.04 0.99 1.20) = 11.227% kept HN GLU- 50 - HD3 PRO 52 5.97 +/- 0.42 0.964% * 12.4385% (0.11 2.43 4.42) = 0.976% HN GLU- 50 - HB3 LYS+ 44 10.19 +/- 2.20 0.192% * 0.5133% (0.53 0.02 0.02) = 0.008% HN ALA 103 - HB3 LYS+ 44 19.07 +/- 3.89 0.212% * 0.4493% (0.46 0.02 0.02) = 0.008% HN ASN 76 - HD3 PRO 52 9.41 +/- 1.37 0.079% * 0.6476% (0.03 0.53 0.02) = 0.004% HN ALA 103 - HD3 PRO 52 9.02 +/- 0.99 0.086% * 0.0895% (0.09 0.02 20.60) = 0.001% HN GLY 71 - HD3 PRO 52 9.70 +/- 1.12 0.058% * 0.0832% (0.09 0.02 0.02) = 0.000% HN ALA 103 - HB3 LYS+ 108 12.68 +/- 2.43 0.024% * 0.1411% (0.15 0.02 0.02) = 0.000% HN GLU- 109 - HB3 LYS+ 44 27.75 +/- 6.55 0.004% * 0.7935% (0.82 0.02 0.02) = 0.000% HN GLU- 50 - HB2 PRO 59 13.23 +/- 3.17 0.104% * 0.0244% (0.03 0.02 0.02) = 0.000% HN GLY 71 - HB3 LYS+ 108 20.64 +/- 5.17 0.015% * 0.1311% (0.13 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 44 20.58 +/- 4.91 0.016% * 0.1224% (0.13 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 LYS+ 44 26.39 +/- 5.49 0.002% * 0.6628% (0.68 0.02 0.02) = 0.000% HN GLY 114 - HB2 LYS+ 117 9.70 +/- 1.20 0.048% * 0.0293% (0.03 0.02 0.02) = 0.000% HN GLY 114 - HB3 LYS+ 117 10.43 +/- 0.94 0.040% * 0.0293% (0.03 0.02 0.02) = 0.000% HN GLU- 109 - HB3 LYS+ 113 13.87 +/- 1.40 0.006% * 0.1787% (0.18 0.02 0.02) = 0.000% HN GLY 71 - HB3 LYS+ 44 17.58 +/- 2.94 0.002% * 0.4175% (0.43 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 LYS+ 113 15.42 +/- 2.39 0.004% * 0.1492% (0.15 0.02 0.02) = 0.000% HN GLY 114 - HB3 LYS+ 108 15.00 +/- 2.98 0.009% * 0.0555% (0.06 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 108 15.65 +/- 4.83 0.012% * 0.0385% (0.04 0.02 0.02) = 0.000% HN GLU- 109 - HB2 PRO 59 26.14 +/- 6.00 0.007% * 0.0377% (0.04 0.02 0.02) = 0.000% HN LYS+ 108 - HD3 PRO 52 17.01 +/- 1.86 0.002% * 0.1320% (0.14 0.02 0.02) = 0.000% HN GLU- 109 - HD3 PRO 52 18.83 +/- 2.64 0.001% * 0.1581% (0.16 0.02 0.02) = 0.000% HN GLY 71 - HB2 PRO 59 19.05 +/- 3.86 0.006% * 0.0199% (0.02 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 108 21.10 +/- 3.71 0.001% * 0.1612% (0.17 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 PRO 59 24.47 +/- 5.06 0.002% * 0.0315% (0.03 0.02 0.02) = 0.000% HN ALA 103 - HB3 LYS+ 113 22.76 +/- 4.35 0.001% * 0.1011% (0.10 0.02 0.02) = 0.000% HN ASN 76 - HB2 PRO 59 20.10 +/- 3.86 0.005% * 0.0058% (0.01 0.02 0.02) = 0.000% HN GLU- 109 - HB2 LYS+ 117 23.17 +/- 1.78 0.000% * 0.1314% (0.14 0.02 0.02) = 0.000% HN GLU- 109 - HB3 LYS+ 117 23.81 +/- 1.80 0.000% * 0.1314% (0.14 0.02 0.02) = 0.000% HN ALA 103 - HB2 PRO 59 17.59 +/- 2.45 0.001% * 0.0214% (0.02 0.02 0.02) = 0.000% HN GLY 114 - HB3 LYS+ 44 35.74 +/- 9.18 0.000% * 0.1767% (0.18 0.02 0.02) = 0.000% HN GLY 71 - HB3 LYS+ 113 29.39 +/- 6.12 0.000% * 0.0940% (0.10 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 LYS+ 117 24.65 +/- 2.86 0.000% * 0.1098% (0.11 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 LYS+ 117 25.25 +/- 2.72 0.000% * 0.1098% (0.11 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 113 24.92 +/- 5.69 0.001% * 0.0276% (0.03 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 113 30.17 +/- 6.59 0.000% * 0.1156% (0.12 0.02 0.02) = 0.000% HN ALA 103 - HB2 LYS+ 117 31.19 +/- 5.29 0.000% * 0.0744% (0.08 0.02 0.02) = 0.000% HN ALA 103 - HB3 LYS+ 117 31.67 +/- 5.21 0.000% * 0.0744% (0.08 0.02 0.02) = 0.000% HN GLY 114 - HD3 PRO 52 28.54 +/- 5.30 0.000% * 0.0352% (0.04 0.02 0.02) = 0.000% HN GLU- 50 - HB2 LYS+ 117 38.02 +/- 8.65 0.000% * 0.0850% (0.09 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 117 38.41 +/- 8.73 0.000% * 0.0850% (0.09 0.02 0.02) = 0.000% HN GLY 71 - HB2 LYS+ 117 37.24 +/- 6.24 0.000% * 0.0691% (0.07 0.02 0.02) = 0.000% HN GLY 71 - HB3 LYS+ 117 37.64 +/- 5.91 0.000% * 0.0691% (0.07 0.02 0.02) = 0.000% HN ASN 76 - HB2 LYS+ 117 32.89 +/- 6.48 0.000% * 0.0203% (0.02 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 117 33.41 +/- 6.38 0.000% * 0.0203% (0.02 0.02 0.02) = 0.000% HN GLY 114 - HB2 PRO 59 33.46 +/- 8.28 0.000% * 0.0084% (0.01 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 1959 (8.33, 1.71, 33.16 ppm): 6 chemical-shift based assignments, quality = 0.127, support = 2.39, residual support = 4.31: HN GLU- 50 - HD3 PRO 52 5.97 +/- 0.42 80.640% * 81.3312% (0.13 2.43 4.42) = 97.628% kept HN ASN 76 - HD3 PRO 52 9.41 +/- 1.37 8.958% * 16.0646% (0.12 0.53 0.02) = 2.142% kept HN VAL 99 - HD3 PRO 52 8.88 +/- 1.18 10.061% * 1.5259% (0.07 0.09 0.02) = 0.229% HN GLU- 109 - HD3 PRO 52 18.83 +/- 2.64 0.122% * 0.2978% (0.06 0.02 0.02) = 0.001% HN LYS+ 108 - HD3 PRO 52 17.01 +/- 1.86 0.200% * 0.1118% (0.02 0.02 0.02) = 0.000% HN GLY 114 - HD3 PRO 52 28.54 +/- 5.30 0.019% * 0.6687% (0.13 0.02 0.02) = 0.000% Distance limit 5.45 A violated in 7 structures by 0.43 A, kept. Peak 1960 (8.27, 1.69, 33.19 ppm): 20 chemical-shift based assignments, quality = 0.0402, support = 2.75, residual support = 7.21: O HN HIS+ 8 - HB2 HIS+ 8 2.87 +/- 0.62 70.931% * 21.9159% (0.04 2.79 7.55) = 84.781% kept HN LEU 9 - HB2 HIS+ 8 3.84 +/- 0.52 27.311% * 9.6966% (0.02 2.69 5.64) = 14.443% kept HN GLN 16 - HD3 PRO 52 7.97 +/- 1.15 0.217% * 63.6667% (0.12 3.02 708.91) = 0.755% HN HIS+ 7 - HB2 HIS+ 8 5.88 +/- 1.06 1.284% * 0.2500% (0.07 0.02 10.52) = 0.018% HN ALA 91 - HD3 PRO 52 12.92 +/- 1.85 0.022% * 1.2963% (0.02 0.31 0.02) = 0.002% HN THR 106 - HB2 HIS+ 8 22.04 +/- 8.09 0.048% * 0.1363% (0.04 0.02 0.02) = 0.000% HN THR 106 - HD3 PRO 52 12.99 +/- 1.88 0.020% * 0.2477% (0.07 0.02 0.02) = 0.000% HN GLU- 12 - HB2 HIS+ 8 10.75 +/- 2.24 0.124% * 0.0400% (0.01 0.02 0.02) = 0.000% HN GLN 16 - HB2 HIS+ 8 15.65 +/- 3.08 0.011% * 0.2323% (0.07 0.02 0.02) = 0.000% HN ASP- 28 - HB2 HIS+ 8 22.50 +/- 6.43 0.008% * 0.1466% (0.04 0.02 0.02) = 0.000% HN ASN 89 - HD3 PRO 52 17.92 +/- 1.90 0.002% * 0.4346% (0.12 0.02 0.02) = 0.000% HN GLU- 12 - HD3 PRO 52 13.29 +/- 1.30 0.011% * 0.0726% (0.02 0.02 0.02) = 0.000% HN HIS+ 8 - HD3 PRO 52 19.97 +/- 3.05 0.002% * 0.2855% (0.08 0.02 0.02) = 0.000% HN ASP- 28 - HD3 PRO 52 18.88 +/- 2.84 0.002% * 0.2665% (0.07 0.02 0.02) = 0.000% HN HIS+ 7 - HD3 PRO 52 21.58 +/- 2.88 0.001% * 0.4543% (0.13 0.02 0.02) = 0.000% HN ASN 89 - HB2 HIS+ 8 27.72 +/- 7.26 0.002% * 0.2391% (0.07 0.02 0.02) = 0.000% HN LEU 9 - HD3 PRO 52 18.88 +/- 2.70 0.002% * 0.1309% (0.04 0.02 0.02) = 0.000% HN ALA 91 - HB2 HIS+ 8 24.43 +/- 6.04 0.001% * 0.0454% (0.01 0.02 0.02) = 0.000% HN ASP- 115 - HB2 HIS+ 8 33.54 +/-12.00 0.000% * 0.1571% (0.04 0.02 0.02) = 0.000% HN ASP- 115 - HD3 PRO 52 30.53 +/- 5.31 0.000% * 0.2855% (0.08 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 1961 (8.24, 2.03, 33.03 ppm): 56 chemical-shift based assignments, quality = 0.148, support = 3.75, residual support = 15.6: O HN VAL 105 - HB VAL 105 2.52 +/- 0.34 81.367% * 15.1672% (0.15 3.69 14.54) = 82.036% kept HN THR 106 - HB VAL 105 4.20 +/- 0.28 5.450% * 24.8650% (0.19 4.73 27.25) = 9.009% kept HN GLU- 45 - HB2 LYS+ 44 3.79 +/- 0.43 9.157% * 12.1987% (0.12 3.53 8.82) = 7.426% kept HN VAL 94 - HD3 PRO 52 5.54 +/- 1.30 2.308% * 8.3988% (0.11 2.69 43.15) = 1.289% kept HN LEU 67 - HD3 PRO 52 7.67 +/- 0.81 0.137% * 13.7476% (0.25 1.99 1.32) = 0.125% HN GLN 16 - HD3 PRO 52 7.97 +/- 1.15 0.135% * 4.1515% (0.05 3.02 708.91) = 0.037% HN VAL 105 - HD3 PRO 52 10.38 +/- 1.80 0.126% * 4.0341% (0.10 1.41 0.02) = 0.034% HN SER 49 - HD3 PRO 52 8.97 +/- 0.73 0.050% * 8.5948% (0.23 1.31 0.02) = 0.029% HN SER 49 - HB2 LYS+ 44 8.06 +/- 1.75 0.245% * 0.2935% (0.52 0.02 0.02) = 0.005% HN ALA 11 - HB3 LYS+ 110 21.71 +/- 9.06 0.471% * 0.1294% (0.23 0.02 0.02) = 0.004% HN LEU 67 - HB2 LYS+ 44 11.55 +/- 3.12 0.059% * 0.3075% (0.55 0.02 0.02) = 0.001% HN GLU- 12 - HB VAL 105 16.71 +/- 4.38 0.091% * 0.1890% (0.34 0.02 0.02) = 0.001% HN THR 106 - HB2 LYS+ 44 22.76 +/- 5.37 0.095% * 0.1632% (0.29 0.02 0.02) = 0.001% HN THR 106 - HB3 LYS+ 110 12.74 +/- 2.34 0.039% * 0.2448% (0.44 0.02 0.02) = 0.001% HN GLY 58 - HB2 LYS+ 44 14.01 +/- 3.80 0.023% * 0.3095% (0.55 0.02 0.02) = 0.000% HN GLU- 12 - HB3 LYS+ 110 21.10 +/- 7.95 0.012% * 0.4402% (0.79 0.02 0.02) = 0.000% HN LYS+ 81 - HB VAL 105 14.47 +/- 4.13 0.026% * 0.1981% (0.35 0.02 0.02) = 0.000% HN GLY 58 - HB VAL 105 16.86 +/- 4.20 0.020% * 0.1994% (0.36 0.02 0.02) = 0.000% HN VAL 105 - HB2 LYS+ 44 20.42 +/- 4.06 0.021% * 0.1275% (0.23 0.02 0.02) = 0.000% HN GLY 58 - HD3 PRO 52 11.05 +/- 1.01 0.018% * 0.1388% (0.25 0.02 0.02) = 0.000% HN THR 106 - HD3 PRO 52 12.99 +/- 1.88 0.018% * 0.0732% (0.13 0.02 0.02) = 0.000% HN HIS+ 7 - HB3 LYS+ 110 25.08 +/-12.53 0.020% * 0.0630% (0.11 0.02 0.02) = 0.000% HN GLN 16 - HB2 LYS+ 44 17.44 +/- 4.76 0.017% * 0.0614% (0.11 0.02 0.02) = 0.000% HN GLY 58 - HB3 LYS+ 110 24.76 +/- 5.54 0.002% * 0.4643% (0.83 0.02 0.02) = 0.000% HN VAL 94 - HB VAL 105 13.20 +/- 2.66 0.010% * 0.0896% (0.16 0.02 0.02) = 0.000% HN LEU 67 - HB VAL 105 16.44 +/- 2.89 0.004% * 0.1981% (0.35 0.02 0.02) = 0.000% HN ASP- 115 - HB3 LYS+ 110 13.99 +/- 1.24 0.004% * 0.2086% (0.37 0.02 0.02) = 0.000% HN VAL 94 - HB2 LYS+ 44 16.13 +/- 4.01 0.005% * 0.1391% (0.25 0.02 0.02) = 0.000% HN GLU- 12 - HD3 PRO 52 13.29 +/- 1.30 0.006% * 0.1316% (0.23 0.02 0.02) = 0.000% HN GLN 16 - HB VAL 105 13.48 +/- 2.98 0.018% * 0.0395% (0.07 0.02 0.02) = 0.000% HN VAL 105 - HB3 LYS+ 110 15.09 +/- 2.02 0.004% * 0.1913% (0.34 0.02 0.02) = 0.000% HN SER 49 - HB VAL 105 16.89 +/- 3.38 0.004% * 0.1890% (0.34 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 LYS+ 110 21.32 +/- 5.52 0.001% * 0.4612% (0.82 0.02 0.02) = 0.000% HN ALA 11 - HB VAL 105 18.01 +/- 4.35 0.007% * 0.0556% (0.10 0.02 0.02) = 0.000% HN LYS+ 81 - HD3 PRO 52 15.36 +/- 1.48 0.003% * 0.1379% (0.25 0.02 0.02) = 0.000% HN GLU- 12 - HB2 LYS+ 44 22.20 +/- 5.26 0.001% * 0.2935% (0.52 0.02 0.02) = 0.000% HN VAL 94 - HB3 LYS+ 110 22.95 +/- 3.87 0.001% * 0.2086% (0.37 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 110 26.18 +/- 5.95 0.001% * 0.4402% (0.79 0.02 0.02) = 0.000% HN LEU 67 - HB3 LYS+ 110 26.07 +/- 4.80 0.001% * 0.4612% (0.82 0.02 0.02) = 0.000% HN MET 118 - HB2 LYS+ 44 42.64 +/-12.44 0.001% * 0.3095% (0.55 0.02 0.02) = 0.000% HN GLU- 45 - HB3 LYS+ 110 29.35 +/- 7.71 0.002% * 0.1036% (0.18 0.02 0.02) = 0.000% HN GLU- 45 - HB VAL 105 20.64 +/- 4.32 0.003% * 0.0445% (0.08 0.02 0.02) = 0.000% HN ALA 11 - HB2 LYS+ 44 23.04 +/- 5.29 0.002% * 0.0863% (0.15 0.02 0.02) = 0.000% HN GLU- 45 - HD3 PRO 52 13.48 +/- 1.50 0.005% * 0.0310% (0.06 0.02 0.02) = 0.000% HN ALA 11 - HD3 PRO 52 14.87 +/- 1.80 0.003% * 0.0387% (0.07 0.02 0.02) = 0.000% HN MET 118 - HB3 LYS+ 110 21.82 +/- 2.24 0.000% * 0.4643% (0.83 0.02 0.02) = 0.000% HN GLN 16 - HB3 LYS+ 110 21.25 +/- 5.61 0.001% * 0.0921% (0.16 0.02 0.02) = 0.000% HN HIS+ 7 - HB VAL 105 22.96 +/- 6.90 0.004% * 0.0270% (0.05 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 LYS+ 44 26.29 +/- 5.09 0.000% * 0.3075% (0.55 0.02 0.02) = 0.000% HN ASP- 115 - HB2 LYS+ 44 37.63 +/- 9.74 0.000% * 0.1391% (0.25 0.02 0.02) = 0.000% HN ASP- 115 - HB VAL 105 24.10 +/- 3.57 0.000% * 0.0896% (0.16 0.02 0.02) = 0.000% HN HIS+ 7 - HB2 LYS+ 44 27.49 +/- 5.95 0.000% * 0.0420% (0.07 0.02 0.02) = 0.000% HN HIS+ 7 - HD3 PRO 52 21.58 +/- 2.88 0.001% * 0.0188% (0.03 0.02 0.02) = 0.000% HN MET 118 - HB VAL 105 30.47 +/- 4.74 0.000% * 0.1994% (0.36 0.02 0.02) = 0.000% HN ASP- 115 - HD3 PRO 52 30.53 +/- 5.31 0.000% * 0.0624% (0.11 0.02 0.02) = 0.000% HN MET 118 - HD3 PRO 52 36.66 +/- 7.22 0.000% * 0.1388% (0.25 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1963 (4.26, 1.79, 33.17 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 1965 (4.12, 2.03, 33.02 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 1972 (2.10, 2.09, 32.97 ppm): 4 diagonal assignments: HB2 LYS+ 110 - HB2 LYS+ 110 (0.80) kept HB VAL 87 - HB VAL 87 (0.52) kept HB VAL 125 - HB VAL 125 (0.27) kept HD3 PRO 52 - HD3 PRO 52 (0.11) kept Peak 1974 (2.04, 2.03, 33.01 ppm): 3 diagonal assignments: HB3 LYS+ 110 - HB3 LYS+ 110 (0.80) kept HB2 LYS+ 44 - HB2 LYS+ 44 (0.27) kept HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 1988 (1.78, 1.79, 33.13 ppm): 4 diagonal assignments: HB3 LYS+ 44 - HB3 LYS+ 44 (0.34) kept HB3 LYS+ 108 - HB3 LYS+ 108 (0.17) kept HB3 LYS+ 113 - HB3 LYS+ 113 (0.13) kept HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 1992 (1.63, 2.03, 32.94 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 1997 (0.92, 2.03, 32.99 ppm): 72 chemical-shift based assignments, quality = 0.129, support = 5.13, residual support = 232.2: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 20.381% * 27.4802% (0.15 7.44 445.64) = 50.414% kept O QG2 VAL 105 - HB VAL 105 2.13 +/- 0.01 34.959% * 9.0378% (0.12 3.05 14.54) = 28.440% kept O QG1 VAL 105 - HB VAL 105 2.12 +/- 0.02 35.197% * 5.6279% (0.10 2.40 14.54) = 17.830% kept QD1 LEU 17 - HD3 PRO 52 4.02 +/- 0.73 1.527% * 13.3784% (0.12 4.51 42.31) = 1.839% kept QG2 VAL 73 - HD3 PRO 52 6.01 +/- 1.54 0.578% * 17.1455% (0.24 2.92 23.93) = 0.892% HG13 ILE 68 - HD3 PRO 52 4.84 +/- 0.65 0.327% * 16.4353% (0.19 3.53 39.80) = 0.483% HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 0.202% * 2.7451% (0.03 3.33 39.80) = 0.050% QG2 VAL 73 - HB VAL 105 7.84 +/- 3.47 2.865% * 0.1009% (0.21 0.02 0.15) = 0.026% QG1 VAL 47 - HB2 LYS+ 44 4.59 +/- 0.97 1.058% * 0.1160% (0.24 0.02 2.80) = 0.011% QD1 LEU 67 - HB2 LYS+ 44 9.72 +/- 3.46 0.333% * 0.1314% (0.27 0.02 0.02) = 0.004% HG12 ILE 29 - HB VAL 105 19.56 +/- 7.38 1.907% * 0.0207% (0.04 0.02 0.02) = 0.004% QD1 ILE 100 - HB3 LYS+ 110 12.89 +/- 5.08 0.166% * 0.1557% (0.32 0.02 0.02) = 0.002% QG2 VAL 87 - HB3 LYS+ 110 26.02 +/- 7.06 0.062% * 0.3397% (0.69 0.02 0.02) = 0.002% QG1 VAL 105 - HB3 LYS+ 110 12.35 +/- 2.41 0.025% * 0.2097% (0.43 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 LYS+ 44 18.09 +/- 3.77 0.029% * 0.0858% (0.17 0.02 0.02) = 0.000% QD1 LEU 67 - HD3 PRO 52 8.15 +/- 1.08 0.022% * 0.0836% (0.17 0.02 1.32) = 0.000% QG2 VAL 99 - HB3 LYS+ 110 17.68 +/- 4.32 0.004% * 0.4425% (0.90 0.02 0.02) = 0.000% QG2 VAL 105 - HD3 PRO 52 11.12 +/- 2.06 0.023% * 0.0689% (0.14 0.02 0.02) = 0.000% QD1 LEU 17 - HB VAL 105 8.60 +/- 2.27 0.029% * 0.0509% (0.10 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 LYS+ 44 8.89 +/- 2.54 0.044% * 0.0335% (0.07 0.02 0.02) = 0.000% HG13 ILE 68 - HB VAL 105 12.74 +/- 3.09 0.017% * 0.0799% (0.16 0.02 0.02) = 0.000% QG2 VAL 105 - HB3 LYS+ 110 10.88 +/- 1.53 0.005% * 0.2648% (0.54 0.02 0.02) = 0.000% QG2 VAL 99 - HD3 PRO 52 8.75 +/- 1.18 0.011% * 0.1152% (0.23 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 105 12.69 +/- 3.57 0.081% * 0.0141% (0.03 0.02 0.02) = 0.000% QG1 VAL 47 - HD3 PRO 52 9.92 +/- 2.18 0.012% * 0.0739% (0.15 0.02 0.14) = 0.000% QD1 ILE 100 - HB VAL 105 9.59 +/- 2.52 0.023% * 0.0348% (0.07 0.02 0.02) = 0.000% QG1 VAL 105 - HD3 PRO 52 10.18 +/- 1.92 0.013% * 0.0546% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB VAL 105 12.11 +/- 5.03 0.009% * 0.0799% (0.16 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 105 16.21 +/- 5.92 0.030% * 0.0141% (0.03 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 105 10.67 +/- 2.18 0.007% * 0.0634% (0.13 0.02 0.02) = 0.000% QG2 VAL 99 - HB2 LYS+ 44 16.74 +/- 4.41 0.002% * 0.1810% (0.37 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 LYS+ 44 13.27 +/- 3.52 0.004% * 0.0931% (0.19 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 105 20.00 +/- 4.52 0.004% * 0.0759% (0.15 0.02 0.02) = 0.000% QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.014% * 0.0213% (0.04 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 LYS+ 44 19.19 +/- 3.80 0.003% * 0.1083% (0.22 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LYS+ 110 16.11 +/- 3.76 0.001% * 0.4514% (0.92 0.02 0.02) = 0.000% QG1 VAL 80 - HB VAL 105 12.55 +/- 3.73 0.010% * 0.0233% (0.05 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 LYS+ 44 15.54 +/- 3.54 0.001% * 0.1846% (0.38 0.02 0.02) = 0.000% QG2 VAL 99 - HB VAL 105 13.00 +/- 2.14 0.001% * 0.0989% (0.20 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 LYS+ 110 21.68 +/- 7.82 0.002% * 0.0633% (0.13 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 LYS+ 110 22.84 +/- 5.61 0.000% * 0.2837% (0.58 0.02 0.02) = 0.000% HD3 LYS+ 120 - HB2 LYS+ 44 48.44 +/-15.45 0.001% * 0.1846% (0.38 0.02 0.02) = 0.000% QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.002% * 0.0405% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB3 LYS+ 110 19.56 +/- 6.95 0.000% * 0.3575% (0.73 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 LYS+ 110 16.79 +/- 3.55 0.000% * 0.2277% (0.46 0.02 0.02) = 0.000% HG13 ILE 68 - HB2 LYS+ 44 14.98 +/- 2.82 0.001% * 0.1462% (0.30 0.02 0.02) = 0.000% HG LEU 74 - HB2 LYS+ 44 15.83 +/- 3.60 0.001% * 0.1160% (0.24 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 LYS+ 110 23.26 +/- 4.39 0.000% * 0.3213% (0.65 0.02 0.02) = 0.000% HG13 ILE 68 - HB3 LYS+ 110 22.60 +/- 4.57 0.000% * 0.3575% (0.73 0.02 0.02) = 0.000% HG12 ILE 29 - HB3 LYS+ 110 26.27 +/- 9.26 0.001% * 0.0926% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD3 PRO 52 15.01 +/- 2.37 0.001% * 0.0931% (0.19 0.02 0.02) = 0.000% QD1 LEU 67 - HB VAL 105 15.21 +/- 2.72 0.001% * 0.0718% (0.15 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 105 15.73 +/- 2.69 0.001% * 0.0634% (0.13 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 LYS+ 110 17.84 +/- 4.35 0.000% * 0.1041% (0.21 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 LYS+ 44 17.47 +/- 4.31 0.001% * 0.0379% (0.08 0.02 0.02) = 0.000% QG1 VAL 80 - HD3 PRO 52 12.59 +/- 2.18 0.001% * 0.0271% (0.06 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 LYS+ 44 14.74 +/- 3.68 0.001% * 0.0259% (0.05 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 105 15.69 +/- 3.91 0.001% * 0.0183% (0.04 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 110 20.70 +/- 3.16 0.000% * 0.2837% (0.58 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 LYS+ 110 22.65 +/- 4.70 0.000% * 0.0633% (0.13 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LYS+ 110 23.04 +/- 5.27 0.000% * 0.0819% (0.17 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 LYS+ 44 24.76 +/- 5.68 0.000% * 0.1389% (0.28 0.02 0.02) = 0.000% QG2 VAL 87 - HD3 PRO 52 18.28 +/- 1.93 0.000% * 0.0884% (0.18 0.02 0.02) = 0.000% QD1 ILE 100 - HB2 LYS+ 44 19.78 +/- 3.81 0.000% * 0.0637% (0.13 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 LYS+ 44 15.54 +/- 2.85 0.000% * 0.0259% (0.05 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.001% * 0.0165% (0.03 0.02 0.02) = 0.000% QG1 VAL 80 - HB2 LYS+ 44 21.73 +/- 4.91 0.000% * 0.0426% (0.09 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 PRO 52 17.23 +/- 2.35 0.000% * 0.0241% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB2 LYS+ 44 25.88 +/- 4.26 0.000% * 0.1462% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 120 - HB3 LYS+ 110 30.19 +/- 3.43 0.000% * 0.4514% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 120 - HB VAL 105 37.68 +/- 6.70 0.000% * 0.1009% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 120 - HD3 PRO 52 43.42 +/-10.01 0.000% * 0.1175% (0.24 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1998 (8.07, 1.97, 32.89 ppm): 24 chemical-shift based assignments, quality = 0.257, support = 3.52, residual support = 124.7: O HN VAL 122 - HB VAL 122 2.92 +/- 0.53 77.336% * 23.8304% (0.26 3.10 33.26) = 80.826% kept HE22 GLN 16 - HD3 PRO 52 4.15 +/- 0.65 15.204% * 20.6006% (0.10 6.79 708.91) = 13.736% kept HN ASN 15 - HB VAL 13 5.76 +/- 0.92 4.604% * 14.5318% (0.38 1.31 0.73) = 2.934% kept HN CYS 121 - HB VAL 122 5.91 +/- 0.80 1.536% * 36.9925% (0.73 1.73 16.81) = 2.492% kept HE22 GLN 16 - HB VAL 13 6.69 +/- 1.02 1.199% * 0.2038% (0.35 0.02 1.90) = 0.011% HE22 GLN 16 - HB3 LYS+ 55 11.62 +/- 1.85 0.049% * 0.0798% (0.14 0.02 0.02) = 0.000% HN ASN 15 - HD3 PRO 52 10.34 +/- 1.15 0.054% * 0.0663% (0.11 0.02 0.02) = 0.000% HN HIS+ 5 - HB VAL 13 18.59 +/- 3.14 0.004% * 0.4195% (0.72 0.02 0.02) = 0.000% HN LYS+ 110 - HB VAL 13 20.97 +/- 5.48 0.003% * 0.3907% (0.67 0.02 0.02) = 0.000% HN ASN 15 - HB3 LYS+ 55 16.59 +/- 3.05 0.007% * 0.0872% (0.15 0.02 0.02) = 0.000% HN HIS+ 5 - HB VAL 122 50.38 +/-18.66 0.001% * 0.4474% (0.77 0.02 0.02) = 0.000% HN LYS+ 110 - HB3 LYS+ 55 21.94 +/- 4.15 0.001% * 0.1529% (0.26 0.02 0.02) = 0.000% HN LYS+ 110 - HD3 PRO 52 20.90 +/- 2.58 0.001% * 0.1164% (0.20 0.02 0.02) = 0.000% HN HIS+ 5 - HD3 PRO 52 24.34 +/- 2.99 0.001% * 0.1249% (0.21 0.02 0.02) = 0.000% HN HIS+ 5 - HB3 LYS+ 55 28.99 +/- 3.75 0.000% * 0.1642% (0.28 0.02 0.02) = 0.000% HN LYS+ 110 - HB VAL 122 35.07 +/- 4.66 0.000% * 0.4167% (0.71 0.02 0.02) = 0.000% HN CYS 121 - HB VAL 13 43.40 +/-11.75 0.000% * 0.4004% (0.69 0.02 0.02) = 0.000% HN CYS 121 - HB3 LYS+ 55 42.84 +/-11.00 0.000% * 0.1567% (0.27 0.02 0.02) = 0.000% HN ASN 15 - HB VAL 122 46.86 +/-12.42 0.000% * 0.2375% (0.41 0.02 0.02) = 0.000% HN VAL 122 - HB VAL 13 45.96 +/-12.08 0.000% * 0.1444% (0.25 0.02 0.02) = 0.000% HE22 GLN 16 - HB VAL 122 46.88 +/-10.99 0.000% * 0.2173% (0.37 0.02 0.02) = 0.000% HN CYS 121 - HD3 PRO 52 43.63 +/- 9.45 0.000% * 0.1192% (0.20 0.02 0.02) = 0.000% HN VAL 122 - HB3 LYS+ 55 45.52 +/-11.13 0.000% * 0.0565% (0.10 0.02 0.02) = 0.000% HN VAL 122 - HD3 PRO 52 46.32 +/- 9.81 0.000% * 0.0430% (0.07 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 1999 (4.67, 2.58, 32.91 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 2000 (4.53, 1.79, 32.73 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2001 (4.00, 1.96, 32.85 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 2003 (2.63, 1.77, 32.85 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.12) kept Peak 2018 (1.75, 2.03, 32.81 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2019 (1.61, 2.12, 32.96 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2020 (1.53, 2.03, 32.90 ppm): 60 chemical-shift based assignments, quality = 0.0401, support = 7.31, residual support = 436.3: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 84.654% * 60.1676% (0.04 10.00 7.44 445.64) = 97.879% kept HG LEU 43 - HB2 LYS+ 44 4.76 +/- 0.82 7.648% * 14.2029% (0.15 1.00 1.20 5.50) = 2.087% kept T HG3 LYS+ 72 - HD3 PRO 52 9.47 +/- 2.33 0.612% * 1.3059% (0.08 10.00 0.02 0.02) = 0.015% HG13 ILE 29 - HB VAL 105 20.04 +/- 7.63 3.781% * 0.0859% (0.05 1.00 0.02 0.02) = 0.006% HD3 LYS+ 108 - HB3 LYS+ 110 8.42 +/- 1.46 0.257% * 0.4481% (0.28 1.00 0.02 0.02) = 0.002% HG LEU 43 - HB3 LYS+ 110 29.87 +/- 8.28 0.090% * 0.9393% (0.59 1.00 0.02 0.02) = 0.002% HB3 LEU 90 - HB VAL 105 18.65 +/- 5.95 0.966% * 0.0628% (0.04 1.00 0.02 0.02) = 0.001% HG LEU 9 - HB3 LYS+ 110 23.48 +/-11.49 0.043% * 1.3403% (0.84 1.00 0.02 0.02) = 0.001% T HG LEU 74 - HB VAL 105 10.67 +/- 2.18 0.126% * 0.3957% (0.02 10.00 0.02 0.02) = 0.001% QG2 VAL 80 - HB VAL 105 11.56 +/- 3.58 0.108% * 0.2513% (0.16 1.00 0.02 0.02) = 0.001% T HG LEU 74 - HB VAL 62 12.54 +/- 2.84 0.088% * 0.3028% (0.02 10.00 0.02 0.02) = 0.001% HB2 LYS+ 72 - HB VAL 105 11.76 +/- 3.42 0.394% * 0.0628% (0.04 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HD3 PRO 52 8.81 +/- 1.83 0.237% * 0.0955% (0.06 1.00 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB VAL 105 11.90 +/- 3.56 0.241% * 0.0859% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - HB3 LYS+ 110 23.22 +/-11.37 0.055% * 0.3621% (0.23 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB VAL 105 11.82 +/- 2.21 0.229% * 0.0777% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - HB VAL 62 21.30 +/- 4.76 0.217% * 0.0657% (0.04 1.00 0.02 0.02) = 0.000% T HB3 LEU 90 - HD3 PRO 52 14.68 +/- 2.51 0.010% * 0.9547% (0.06 10.00 0.02 0.02) = 0.000% QG2 VAL 80 - HD3 PRO 52 11.49 +/- 1.99 0.023% * 0.3820% (0.24 1.00 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 LYS+ 110 17.43 +/- 3.68 0.005% * 1.4487% (0.91 1.00 0.02 0.02) = 0.000% T HG LEU 9 - HD3 PRO 52 19.54 +/- 2.98 0.002% * 3.5342% (0.22 10.00 0.02 0.02) = 0.000% HG LEU 43 - HB VAL 62 12.31 +/- 2.59 0.040% * 0.1246% (0.08 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - HB3 LYS+ 110 26.37 +/- 9.77 0.010% * 0.4953% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HB2 LYS+ 44 21.68 +/- 6.16 0.050% * 0.0911% (0.06 1.00 0.02 0.02) = 0.000% T HG LEU 74 - HB2 LYS+ 44 15.83 +/- 3.60 0.006% * 0.5739% (0.04 10.00 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 LYS+ 44 20.41 +/- 4.89 0.005% * 0.3644% (0.23 1.00 0.02 0.02) = 0.000% T HG LEU 74 - HB3 LYS+ 110 20.70 +/- 3.16 0.001% * 2.2818% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 9 - HB VAL 105 21.85 +/- 6.20 0.007% * 0.2324% (0.15 1.00 0.02 0.02) = 0.000% T QG2 THR 24 - HD3 PRO 52 21.29 +/- 2.63 0.001% * 1.7165% (0.11 10.00 0.02 0.02) = 0.000% T HB3 LEU 9 - HD3 PRO 52 18.94 +/- 3.25 0.002% * 0.9547% (0.06 10.00 0.02 0.02) = 0.000% QG2 VAL 80 - HB VAL 62 17.67 +/- 4.66 0.008% * 0.1922% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 43 - HB VAL 105 21.33 +/- 4.76 0.008% * 0.1629% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - HB3 LYS+ 110 29.75 +/- 9.80 0.001% * 1.1626% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 43 - HD3 PRO 52 15.11 +/- 1.78 0.005% * 0.2477% (0.16 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - HB2 LYS+ 44 17.64 +/- 4.43 0.009% * 0.1246% (0.08 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HB3 LYS+ 110 26.31 +/- 8.74 0.002% * 0.6510% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB3 LYS+ 110 20.88 +/- 5.08 0.002% * 0.4953% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - HB2 LYS+ 44 21.37 +/- 4.94 0.003% * 0.2924% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HB VAL 62 17.92 +/- 5.64 0.015% * 0.0480% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - HB VAL 105 21.03 +/- 6.25 0.010% * 0.0628% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - HD3 PRO 52 17.71 +/- 2.30 0.003% * 0.1306% (0.08 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HB3 LYS+ 110 21.22 +/- 4.31 0.001% * 0.3621% (0.23 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HB2 LYS+ 44 21.07 +/- 3.62 0.002% * 0.1637% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HB3 LYS+ 110 27.89 +/- 6.22 0.001% * 0.3621% (0.23 1.00 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB VAL 62 17.19 +/- 3.70 0.005% * 0.0657% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 9 - HB2 LYS+ 44 25.90 +/- 6.80 0.001% * 0.3371% (0.21 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HB VAL 62 16.73 +/- 3.69 0.005% * 0.0480% (0.03 1.00 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB2 LYS+ 44 19.57 +/- 3.68 0.002% * 0.1246% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - HD3 PRO 52 22.24 +/- 2.26 0.001% * 0.3066% (0.19 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - HB VAL 105 24.27 +/- 6.90 0.001% * 0.2016% (0.13 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HD3 PRO 52 18.95 +/- 2.83 0.001% * 0.1182% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - HB2 LYS+ 44 25.71 +/- 6.54 0.001% * 0.0911% (0.06 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HB2 LYS+ 44 19.17 +/- 3.42 0.001% * 0.0911% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - HB VAL 62 24.99 +/- 4.41 0.001% * 0.1543% (0.10 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HB VAL 105 22.19 +/- 6.14 0.001% * 0.1129% (0.07 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB VAL 62 24.99 +/- 4.90 0.001% * 0.0595% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 9 - HB VAL 62 25.99 +/- 5.08 0.000% * 0.1779% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HB VAL 62 24.06 +/- 3.15 0.001% * 0.0864% (0.05 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB2 LYS+ 44 28.14 +/- 5.69 0.000% * 0.1127% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - HB VAL 62 25.49 +/- 5.02 0.000% * 0.0480% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 2021 (1.45, 1.80, 32.89 ppm): 56 chemical-shift based assignments, quality = 0.0564, support = 7.05, residual support = 412.7: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 66.069% * 51.3000% (0.05 10.00 7.44 445.64) = 92.373% kept HB3 LYS+ 60 - HB2 PRO 59 4.44 +/- 0.62 6.680% * 28.3476% (0.19 1.00 2.84 17.23) = 5.161% kept O HD3 LYS+ 44 - HB3 LYS+ 44 3.39 +/- 0.52 23.980% * 3.7561% (0.06 1.00 1.27 7.53) = 2.455% kept HB3 LYS+ 60 - HB3 PRO 59 5.99 +/- 0.61 0.815% * 0.1315% (0.13 1.00 0.02 17.23) = 0.003% HB3 LEU 67 - HB3 LYS+ 44 10.44 +/- 3.42 0.948% * 0.0888% (0.08 1.00 0.02 0.02) = 0.002% HB3 LYS+ 60 - HB3 LYS+ 44 12.11 +/- 3.94 0.244% * 0.1895% (0.18 1.00 0.02 0.02) = 0.001% HB3 LYS+ 60 - HB3 LYS+ 63 9.66 +/- 1.87 0.098% * 0.4468% (0.43 1.00 0.02 0.02) = 0.001% HG3 LYS+ 55 - HD3 PRO 52 8.52 +/- 1.42 0.202% * 0.0927% (0.09 1.00 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB3 LYS+ 63 11.97 +/- 3.45 0.092% * 0.1391% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 LYS+ 44 15.46 +/- 4.20 0.079% * 0.1340% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 PRO 59 11.90 +/- 3.49 0.106% * 0.0937% (0.09 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 52 8.14 +/- 1.14 0.145% * 0.0615% (0.06 1.00 0.02 1.32) = 0.000% HB3 LEU 67 - HB3 LYS+ 63 10.47 +/- 2.53 0.039% * 0.2094% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB2 LYS+ 117 10.99 +/- 1.42 0.018% * 0.3583% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 PRO 59 10.59 +/- 2.94 0.071% * 0.0930% (0.09 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB2 PRO 59 14.44 +/- 5.03 0.100% * 0.0622% (0.06 1.00 0.02 0.02) = 0.000% T HG LEU 90 - HD3 PRO 52 15.00 +/- 2.54 0.004% * 1.4209% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 44 21.53 +/- 5.19 0.027% * 0.2053% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 LYS+ 117 11.61 +/- 1.45 0.014% * 0.3674% (0.35 1.00 0.02 0.02) = 0.000% T HG LEU 90 - HB2 PRO 59 21.61 +/- 5.47 0.002% * 2.1654% (0.21 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 PRO 59 12.10 +/- 3.56 0.080% * 0.0616% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 PRO 59 15.11 +/- 5.25 0.119% * 0.0409% (0.04 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 PRO 59 11.31 +/- 2.61 0.023% * 0.1413% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 LYS+ 63 14.03 +/- 2.33 0.009% * 0.3159% (0.30 1.00 0.02 0.02) = 0.000% T HG LEU 90 - HB3 PRO 59 21.46 +/- 5.33 0.002% * 1.4245% (0.14 10.00 0.02 0.02) = 0.000% T HG LEU 74 - HB2 PRO 59 16.02 +/- 1.79 0.002% * 0.7818% (0.07 10.00 0.02 0.02) = 0.000% T HG LEU 74 - HB3 PRO 59 15.67 +/- 1.89 0.002% * 0.5143% (0.05 10.00 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 63 20.47 +/- 5.51 0.002% * 0.4840% (0.46 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 44 15.12 +/- 3.56 0.007% * 0.0741% (0.07 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HD3 PRO 52 15.60 +/- 1.90 0.004% * 0.1312% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 63 16.45 +/- 2.23 0.002% * 0.1748% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HD3 PRO 52 14.77 +/- 2.95 0.008% * 0.0408% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HD3 PRO 52 18.78 +/- 1.95 0.001% * 0.4085% (0.04 10.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 PRO 59 24.32 +/- 5.92 0.002% * 0.0409% (0.04 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB2 PRO 59 25.13 +/- 5.65 0.001% * 0.0622% (0.06 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB2 LYS+ 117 24.34 +/- 3.73 0.000% * 0.1698% (0.16 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 LYS+ 117 25.01 +/- 3.82 0.000% * 0.1741% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 LYS+ 63 28.07 +/- 5.83 0.000% * 0.1391% (0.13 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 LYS+ 63 36.56 +/- 8.44 0.000% * 0.2936% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 LYS+ 117 34.24 +/- 7.17 0.000% * 0.3856% (0.37 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB2 PRO 59 32.93 +/- 8.49 0.000% * 0.1313% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 LYS+ 117 34.58 +/- 7.20 0.000% * 0.3953% (0.38 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 LYS+ 44 35.01 +/- 9.70 0.000% * 0.1245% (0.12 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 LYS+ 117 41.98 +/-10.44 0.000% * 0.5592% (0.53 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 LYS+ 44 27.52 +/- 5.76 0.000% * 0.0590% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB2 LYS+ 117 41.68 +/-10.30 0.000% * 0.5453% (0.52 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 PRO 59 32.02 +/- 8.35 0.000% * 0.0864% (0.08 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HD3 PRO 52 28.09 +/- 5.88 0.000% * 0.0862% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 90 - HB2 LYS+ 117 41.12 +/- 8.23 0.000% * 0.5908% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB2 LYS+ 117 35.10 +/- 6.09 0.000% * 0.2133% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 117 41.53 +/- 8.04 0.000% * 0.6057% (0.58 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 117 35.55 +/- 6.02 0.000% * 0.2187% (0.21 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 LYS+ 117 40.20 +/- 8.14 0.000% * 0.2556% (0.24 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 LYS+ 117 40.51 +/- 8.20 0.000% * 0.2621% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 LYS+ 117 42.45 +/-11.67 0.000% * 0.1741% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB2 LYS+ 117 42.15 +/-11.52 0.000% * 0.1698% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2022 (1.43, 2.03, 32.92 ppm): 40 chemical-shift based assignments, quality = 0.09, support = 6.9, residual support = 408.1: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 52.445% * 74.8691% (0.08 10.00 7.44 445.64) = 91.425% kept O HD3 LYS+ 44 - HB2 LYS+ 44 2.81 +/- 0.54 45.976% * 8.0039% (0.16 1.00 1.08 7.53) = 8.568% kept HG3 LYS+ 108 - HB3 LYS+ 110 8.04 +/- 1.90 0.179% * 0.6110% (0.68 1.00 0.02 0.02) = 0.003% HG LEU 90 - HB VAL 105 18.70 +/- 6.27 0.344% * 0.1199% (0.13 1.00 0.02 0.02) = 0.001% QB ALA 42 - HB2 LYS+ 44 6.00 +/- 0.74 0.545% * 0.0480% (0.05 1.00 0.02 0.02) = 0.001% QG2 THR 38 - HB3 LYS+ 110 27.16 +/- 8.33 0.076% * 0.2473% (0.27 1.00 0.02 0.02) = 0.000% T HG LEU 74 - HB VAL 105 10.67 +/- 2.18 0.039% * 0.4236% (0.05 10.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HD3 PRO 52 8.52 +/- 1.42 0.076% * 0.2118% (0.23 1.00 0.02 0.02) = 0.000% T HG LEU 90 - HD3 PRO 52 15.00 +/- 2.54 0.006% * 2.1182% (0.23 10.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 LYS+ 110 11.48 +/- 1.63 0.011% * 0.8414% (0.93 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB2 LYS+ 44 12.98 +/- 4.17 0.030% * 0.2136% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 LYS+ 44 16.27 +/- 4.58 0.023% * 0.2080% (0.23 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB VAL 105 11.04 +/- 1.79 0.054% * 0.0853% (0.09 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB VAL 105 21.67 +/- 4.49 0.049% * 0.0853% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 90 - HB2 LYS+ 44 22.13 +/- 5.62 0.014% * 0.2080% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 42 - HB3 LYS+ 110 26.70 +/- 7.47 0.015% * 0.1980% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB VAL 105 13.46 +/- 4.25 0.024% * 0.1199% (0.13 1.00 0.02 0.02) = 0.000% T HG LEU 74 - HB2 LYS+ 44 15.83 +/- 3.60 0.003% * 0.7352% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 38 - HB2 LYS+ 44 9.38 +/- 1.59 0.039% * 0.0599% (0.07 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 LYS+ 110 30.17 +/- 7.82 0.003% * 0.6110% (0.68 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 LYS+ 110 29.69 +/- 6.74 0.001% * 0.8816% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 37 - HB2 LYS+ 44 11.07 +/- 1.76 0.017% * 0.0599% (0.07 1.00 0.02 0.02) = 0.000% T HG LEU 74 - HB3 LYS+ 110 20.70 +/- 3.16 0.000% * 3.0340% (0.34 10.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HD3 PRO 52 14.77 +/- 2.95 0.006% * 0.1508% (0.17 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HD3 PRO 52 18.78 +/- 1.95 0.000% * 1.5077% (0.17 10.00 0.02 0.02) = 0.000% T QG2 THR 38 - HD3 PRO 52 16.90 +/- 1.83 0.001% * 0.6103% (0.07 10.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 LYS+ 110 21.43 +/- 4.27 0.001% * 0.8584% (0.95 1.00 0.02 0.02) = 0.000% T QB ALA 37 - HD3 PRO 52 18.37 +/- 2.83 0.001% * 0.6103% (0.07 10.00 0.02 0.02) = 0.000% QB ALA 37 - HB3 LYS+ 110 29.00 +/- 8.80 0.002% * 0.2473% (0.27 1.00 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 110 27.95 +/- 6.46 0.000% * 0.8584% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HB VAL 105 21.03 +/- 4.90 0.010% * 0.0345% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HD3 PRO 52 15.60 +/- 1.90 0.002% * 0.2175% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB2 LYS+ 44 27.91 +/- 5.90 0.001% * 0.1480% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 42 - HB VAL 105 20.09 +/- 4.15 0.004% * 0.0276% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 42 - HD3 PRO 52 14.62 +/- 1.32 0.002% * 0.0489% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB VAL 105 22.01 +/- 3.52 0.000% * 0.1231% (0.14 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB VAL 105 21.33 +/- 3.06 0.000% * 0.1175% (0.13 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB2 LYS+ 44 35.12 +/- 9.89 0.000% * 0.2039% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 37 - HB VAL 105 23.22 +/- 5.19 0.001% * 0.0345% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HD3 PRO 52 28.09 +/- 5.88 0.000% * 0.2076% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2023 (1.25, 2.11, 32.95 ppm): 8 chemical-shift based assignments, quality = 0.238, support = 7.44, residual support = 445.6: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 99.968% * 99.1158% (0.24 10.00 7.44 445.64) = 100.000% kept T HG2 LYS+ 32 - HD3 PRO 52 15.16 +/- 2.79 0.025% * 0.3602% (0.09 10.00 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 87 20.41 +/- 2.29 0.002% * 0.1631% (0.39 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB2 LYS+ 110 20.14 +/- 3.11 0.002% * 0.1713% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HB2 LYS+ 110 26.92 +/- 8.11 0.002% * 0.0622% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HB VAL 87 29.87 +/- 6.86 0.002% * 0.0593% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 125 53.02 +/-11.27 0.000% * 0.0500% (0.12 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HB VAL 125 56.12 +/-15.15 0.000% * 0.0182% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2026 (0.84, 1.97, 32.87 ppm): 80 chemical-shift based assignments, quality = 0.25, support = 3.89, residual support = 155.1: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 18.479% * 23.4086% (0.09 10.00 7.44 445.64) = 31.327% kept T QG1 VAL 94 - HD3 PRO 52 3.72 +/- 1.72 12.872% * 30.9322% (0.11 10.00 3.22 43.15) = 28.834% kept O QG2 VAL 13 - HB VAL 13 2.12 +/- 0.01 29.570% * 8.3927% (0.62 1.00 1.00 0.43) = 17.972% kept O QG1 VAL 13 - HB VAL 13 2.12 +/- 0.02 29.997% * 6.8561% (0.50 1.00 1.00 0.43) = 14.894% kept T QD2 LEU 17 - HD3 PRO 52 4.77 +/- 1.45 5.258% * 18.1463% (0.07 10.00 4.30 42.31) = 6.909% kept HB ILE 101 - HD3 PRO 52 6.63 +/- 1.35 0.142% * 4.6187% (0.15 1.00 2.29 22.38) = 0.047% HB ILE 101 - HB VAL 13 8.96 +/- 3.48 1.243% * 0.1176% (0.43 1.00 0.02 0.02) = 0.011% QD1 ILE 29 - HB VAL 105 17.42 +/- 6.21 1.470% * 0.0094% (0.03 1.00 0.02 0.02) = 0.001% QG2 ILE 100 - HB VAL 13 9.32 +/- 4.47 0.289% * 0.0476% (0.18 1.00 0.02 0.02) = 0.001% T QG1 VAL 13 - HD3 PRO 52 7.37 +/- 1.10 0.024% * 0.4708% (0.17 10.00 0.02 0.02) = 0.001% QD2 LEU 17 - HB VAL 13 6.90 +/- 1.77 0.174% * 0.0529% (0.19 1.00 0.02 0.02) = 0.001% QG1 VAL 94 - HB VAL 13 8.51 +/- 2.73 0.094% * 0.0901% (0.33 1.00 0.02 0.02) = 0.001% QD1 ILE 100 - HB VAL 13 10.28 +/- 4.18 0.045% * 0.1678% (0.62 1.00 0.02 0.02) = 0.001% T QG2 VAL 13 - HD3 PRO 52 8.90 +/- 1.41 0.010% * 0.5763% (0.21 10.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB VAL 13 15.24 +/- 5.27 0.088% * 0.0529% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB VAL 13 15.90 +/- 5.23 0.032% * 0.0381% (0.14 1.00 0.02 0.02) = 0.000% T QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.002% * 0.5760% (0.21 10.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB3 LYS+ 55 14.14 +/- 4.34 0.028% * 0.0217% (0.08 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HB3 LYS+ 55 9.17 +/- 2.25 0.016% * 0.0370% (0.14 1.00 0.02 0.02) = 0.000% T QG2 ILE 100 - HD3 PRO 52 10.51 +/- 0.95 0.003% * 0.1635% (0.06 10.00 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 13 9.77 +/- 1.63 0.006% * 0.0682% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 90 - HD3 PRO 52 12.28 +/- 2.17 0.002% * 0.1815% (0.07 10.00 0.02 0.02) = 0.000% T HG LEU 74 - HB VAL 105 10.67 +/- 2.18 0.006% * 0.0419% (0.02 10.00 0.02 0.02) = 0.000% QD1 ILE 100 - HB VAL 105 9.59 +/- 2.52 0.021% * 0.0103% (0.04 1.00 0.02 0.02) = 0.000% T QD1 ILE 29 - HD3 PRO 52 15.46 +/- 2.11 0.000% * 0.5273% (0.19 10.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB VAL 105 9.10 +/- 2.59 0.037% * 0.0033% (0.01 1.00 0.02 0.02) = 0.000% T QD2 LEU 90 - HD3 PRO 52 13.26 +/- 2.09 0.001% * 0.1309% (0.05 10.00 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 55 9.79 +/- 1.26 0.004% * 0.0280% (0.10 1.00 0.02 0.02) = 0.000% HB ILE 101 - HB3 LYS+ 55 11.84 +/- 2.23 0.002% * 0.0483% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB3 LYS+ 55 12.42 +/- 2.46 0.002% * 0.0563% (0.21 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB3 LYS+ 55 10.53 +/- 2.22 0.004% * 0.0217% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 101 - HB VAL 105 9.99 +/- 2.46 0.012% * 0.0072% (0.03 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB VAL 105 15.20 +/- 4.73 0.023% * 0.0033% (0.01 1.00 0.02 0.02) = 0.000% QD1 ILE 29 - HB VAL 13 15.06 +/- 2.39 0.000% * 0.1536% (0.56 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB VAL 105 12.02 +/- 2.58 0.007% * 0.0084% (0.03 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB3 LYS+ 55 13.95 +/- 2.75 0.001% * 0.0689% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LYS+ 55 15.13 +/- 4.44 0.003% * 0.0156% (0.06 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB VAL 105 16.12 +/- 5.12 0.022% * 0.0023% (0.01 1.00 0.02 0.02) = 0.000% QD1 ILE 100 - HB3 LYS+ 55 14.46 +/- 2.45 0.001% * 0.0688% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB VAL 122 16.84 +/- 1.98 0.000% * 0.1757% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB3 LYS+ 55 27.72 +/- 6.74 0.001% * 0.0426% (0.16 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HB VAL 105 11.41 +/- 2.57 0.004% * 0.0055% (0.02 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB VAL 105 13.25 +/- 2.72 0.002% * 0.0103% (0.04 1.00 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB VAL 122 17.42 +/- 1.55 0.000% * 0.1551% (0.57 1.00 0.02 0.02) = 0.000% QD1 ILE 29 - HB3 LYS+ 55 18.99 +/- 3.97 0.000% * 0.0630% (0.23 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HB3 LYS+ 55 13.95 +/- 2.35 0.001% * 0.0195% (0.07 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HB VAL 105 10.91 +/- 2.35 0.004% * 0.0029% (0.01 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB VAL 13 27.41 +/- 8.50 0.000% * 0.1039% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB3 LYS+ 55 27.24 +/- 6.43 0.000% * 0.0289% (0.11 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB VAL 122 39.16 +/-11.49 0.000% * 0.1820% (0.67 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB VAL 13 26.96 +/- 8.30 0.000% * 0.0704% (0.26 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 13 23.32 +/- 6.71 0.000% * 0.0264% (0.10 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB VAL 122 39.00 +/-11.02 0.000% * 0.1487% (0.55 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD3 PRO 52 23.57 +/- 3.94 0.000% * 0.0907% (0.03 10.00 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB VAL 13 35.90 +/- 9.89 0.000% * 0.1430% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB VAL 122 25.50 +/- 3.45 0.000% * 0.1126% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB VAL 13 36.24 +/- 9.70 0.000% * 0.1620% (0.60 1.00 0.02 0.02) = 0.000% QD1 ILE 100 - HB VAL 122 34.32 +/- 7.57 0.000% * 0.1820% (0.67 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 117 - HD3 PRO 52 36.55 +/- 6.76 0.000% * 0.4911% (0.18 10.00 0.02 0.02) = 0.000% QD1 ILE 29 - HB VAL 122 40.78 +/-12.82 0.000% * 0.1666% (0.61 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 117 - HD3 PRO 52 36.81 +/- 6.51 0.000% * 0.5562% (0.20 10.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB VAL 122 25.88 +/- 3.84 0.000% * 0.0764% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HD3 PRO 52 27.60 +/- 5.75 0.000% * 0.0357% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 105 16.04 +/- 3.58 0.001% * 0.0016% (0.01 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HB VAL 122 35.26 +/- 8.58 0.000% * 0.0516% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HD3 PRO 52 27.15 +/- 5.60 0.000% * 0.0242% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB3 LYS+ 55 24.39 +/- 5.15 0.000% * 0.0108% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB VAL 105 20.69 +/- 3.37 0.000% * 0.0064% (0.02 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB VAL 105 20.09 +/- 3.12 0.000% * 0.0043% (0.02 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HB VAL 122 42.36 +/-10.49 0.000% * 0.0573% (0.21 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 LYS+ 55 36.40 +/- 7.32 0.000% * 0.0665% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 LYS+ 55 36.20 +/- 7.50 0.000% * 0.0587% (0.22 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HB VAL 122 40.75 +/- 9.04 0.000% * 0.0977% (0.36 1.00 0.02 0.02) = 0.000% HB ILE 101 - HB VAL 122 44.60 +/- 9.90 0.000% * 0.1276% (0.47 1.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB VAL 122 39.05 +/- 8.09 0.000% * 0.0573% (0.21 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HB VAL 122 43.19 +/-10.27 0.000% * 0.0413% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 122 32.50 +/- 3.91 0.000% * 0.0287% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 122 46.82 +/-10.10 0.000% * 0.0739% (0.27 1.00 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB VAL 105 30.36 +/- 4.13 0.000% * 0.0088% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB VAL 105 30.58 +/- 3.73 0.000% * 0.0100% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2028 (7.81, 2.13, 32.54 ppm): 14 chemical-shift based assignments, quality = 0.0829, support = 7.1, residual support = 598.8: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 40.303% * 25.2315% (0.07 8.48 708.91) = 54.391% kept HE22 GLN 16 - HD3 PRO 52 4.15 +/- 0.65 15.233% * 36.5948% (0.13 6.79 708.91) = 29.816% kept O HN VAL 87 - HB VAL 87 3.56 +/- 0.32 42.564% * 6.3685% (0.05 3.21 13.08) = 14.498% kept HN LYS+ 55 - HD3 PRO 52 6.43 +/- 0.50 1.511% * 11.6399% (0.26 1.06 0.02) = 0.941% HN ALA 93 - HD3 PRO 52 8.96 +/- 1.27 0.338% * 19.5569% (0.23 1.97 0.02) = 0.354% HN THR 46 - HD3 PRO 52 12.79 +/- 1.14 0.021% * 0.0755% (0.09 0.02 0.02) = 0.000% HN LYS+ 63 - HD3 PRO 52 13.84 +/- 1.65 0.014% * 0.0910% (0.11 0.02 0.02) = 0.000% HN ALA 93 - HB VAL 87 15.05 +/- 1.58 0.010% * 0.0947% (0.11 0.02 0.02) = 0.000% HN VAL 87 - HD3 PRO 52 19.41 +/- 1.92 0.002% * 0.0831% (0.10 0.02 0.02) = 0.000% HN LYS+ 55 - HB VAL 87 24.54 +/- 4.13 0.001% * 0.1047% (0.12 0.02 0.02) = 0.000% HE22 GLN 16 - HB VAL 87 22.38 +/- 3.21 0.001% * 0.0514% (0.06 0.02 0.02) = 0.000% HE21 GLN 16 - HB VAL 87 22.38 +/- 2.79 0.001% * 0.0284% (0.03 0.02 0.02) = 0.000% HN LYS+ 63 - HB VAL 87 27.98 +/- 5.56 0.000% * 0.0434% (0.05 0.02 0.02) = 0.000% HN THR 46 - HB VAL 87 28.83 +/- 5.07 0.000% * 0.0360% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2029 (7.82, 1.95, 32.67 ppm): 36 chemical-shift based assignments, quality = 0.694, support = 4.79, residual support = 132.7: O HN LYS+ 55 - HB3 LYS+ 55 3.61 +/- 0.47 39.366% * 66.7578% (0.83 4.18 13.43) = 82.601% kept HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 41.024% * 8.2978% (0.05 8.48 708.91) = 10.700% kept HE22 GLN 16 - HD3 PRO 52 4.15 +/- 0.65 14.612% * 14.0430% (0.11 6.79 708.91) = 6.450% kept HN LYS+ 55 - HD3 PRO 52 6.43 +/- 0.50 1.421% * 3.6760% (0.18 1.06 0.02) = 0.164% HN ALA 93 - HD3 PRO 52 8.96 +/- 1.27 0.419% * 4.3090% (0.11 1.97 0.02) = 0.057% HE21 GLN 16 - HB VAL 13 7.24 +/- 1.04 0.853% * 0.8927% (0.06 0.73 1.90) = 0.024% HE22 GLN 16 - HB VAL 13 6.69 +/- 1.02 1.823% * 0.0517% (0.13 0.02 1.90) = 0.003% HN LYS+ 63 - HB3 LYS+ 55 10.93 +/- 2.26 0.094% * 0.2725% (0.70 0.02 0.02) = 0.001% HE22 GLN 16 - HB3 LYS+ 55 11.62 +/- 1.85 0.057% * 0.1908% (0.49 0.02 0.02) = 0.000% HN ALA 93 - HB3 LYS+ 55 13.41 +/- 3.08 0.038% * 0.2019% (0.52 0.02 0.02) = 0.000% HN ALA 93 - HB VAL 13 13.49 +/- 4.39 0.138% * 0.0547% (0.14 0.02 0.02) = 0.000% HE21 GLN 16 - HB3 LYS+ 55 11.15 +/- 1.60 0.050% * 0.0903% (0.23 0.02 0.02) = 0.000% HN LYS+ 55 - HB VAL 13 13.83 +/- 2.58 0.024% * 0.0866% (0.22 0.02 0.02) = 0.000% HN LYS+ 63 - HD3 PRO 52 13.84 +/- 1.65 0.017% * 0.0591% (0.15 0.02 0.02) = 0.000% HN ALA 93 - HB3 PRO 35 22.46 +/- 4.93 0.027% * 0.0260% (0.07 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 PRO 35 19.87 +/- 5.82 0.012% * 0.0351% (0.09 0.02 0.02) = 0.000% HN VAL 87 - HB3 LYS+ 55 22.33 +/- 4.40 0.004% * 0.0483% (0.12 0.02 0.02) = 0.000% HN VAL 87 - HB VAL 13 21.57 +/- 4.76 0.008% * 0.0131% (0.03 0.02 0.02) = 0.000% HN LYS+ 63 - HB VAL 13 20.42 +/- 2.79 0.001% * 0.0738% (0.19 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 PRO 35 22.33 +/- 3.35 0.002% * 0.0412% (0.11 0.02 0.02) = 0.000% HN LYS+ 63 - HB2 PRO 116 39.79 +/- 9.75 0.001% * 0.1007% (0.26 0.02 0.02) = 0.000% HE22 GLN 16 - HB3 PRO 35 20.47 +/- 2.27 0.002% * 0.0246% (0.06 0.02 0.02) = 0.000% HN VAL 87 - HD3 PRO 52 19.41 +/- 1.92 0.003% * 0.0105% (0.03 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 PRO 116 32.41 +/- 7.48 0.000% * 0.1182% (0.31 0.02 0.02) = 0.000% HE21 GLN 16 - HB3 PRO 35 20.64 +/- 2.19 0.002% * 0.0116% (0.03 0.02 0.02) = 0.000% HN LYS+ 63 - HB VAL 122 53.02 +/-14.21 0.000% * 0.0754% (0.19 0.02 0.02) = 0.000% HE22 GLN 16 - HB2 PRO 116 32.40 +/- 7.17 0.000% * 0.0705% (0.18 0.02 0.02) = 0.000% HE21 GLN 16 - HB2 PRO 116 32.48 +/- 7.56 0.000% * 0.0334% (0.09 0.02 0.02) = 0.000% HN VAL 87 - HB3 PRO 35 31.99 +/- 6.18 0.001% * 0.0062% (0.02 0.02 0.02) = 0.000% HN ALA 93 - HB2 PRO 116 36.74 +/- 6.74 0.000% * 0.0746% (0.19 0.02 0.02) = 0.000% HN LYS+ 55 - HB VAL 122 46.38 +/-11.39 0.000% * 0.0884% (0.23 0.02 0.02) = 0.000% HE22 GLN 16 - HB VAL 122 46.88 +/-10.99 0.000% * 0.0528% (0.14 0.02 0.02) = 0.000% HN VAL 87 - HB2 PRO 116 39.01 +/- 9.89 0.000% * 0.0178% (0.05 0.02 0.02) = 0.000% HE21 GLN 16 - HB VAL 122 46.93 +/-11.32 0.000% * 0.0250% (0.06 0.02 0.02) = 0.000% HN ALA 93 - HB VAL 122 50.48 +/-10.90 0.000% * 0.0558% (0.14 0.02 0.02) = 0.000% HN VAL 87 - HB VAL 122 51.58 +/-14.20 0.000% * 0.0133% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2030 (7.84, 1.79, 32.50 ppm): 30 chemical-shift based assignments, quality = 0.446, support = 3.75, residual support = 131.3: O HN LYS+ 63 - HB3 LYS+ 63 3.25 +/- 0.61 51.584% * 60.1982% (0.53 2.93 11.16) = 82.749% kept HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 34.355% * 10.0710% (0.03 8.48 708.91) = 9.220% kept HE22 GLN 16 - HD3 PRO 52 4.15 +/- 0.65 12.733% * 23.5580% (0.09 6.79 708.91) = 7.993% kept HN LYS+ 55 - HD3 PRO 52 6.43 +/- 0.50 1.256% * 1.1289% (0.03 1.06 0.02) = 0.038% HN LYS+ 55 - HB3 LYS+ 63 13.03 +/- 2.12 0.017% * 0.0972% (0.12 0.02 0.02) = 0.000% HN THR 38 - HB3 LYS+ 63 18.50 +/- 4.73 0.019% * 0.0860% (0.11 0.02 0.02) = 0.000% HN THR 38 - HB3 PRO 116 41.68 +/-13.94 0.011% * 0.1317% (0.17 0.02 0.02) = 0.000% HE22 GLN 16 - HB3 LYS+ 63 17.56 +/- 2.11 0.003% * 0.3169% (0.41 0.02 0.02) = 0.000% HN LYS+ 63 - HD3 PRO 52 13.84 +/- 1.65 0.008% * 0.0899% (0.12 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 PRO 116 38.74 +/- 9.73 0.001% * 0.6281% (0.81 0.02 0.02) = 0.000% HE21 GLN 16 - HB3 LYS+ 63 17.19 +/- 2.35 0.004% * 0.1085% (0.14 0.02 0.02) = 0.000% HD22 ASN 89 - HB3 LYS+ 63 22.89 +/- 6.39 0.001% * 0.2392% (0.31 0.02 0.02) = 0.000% HD22 ASN 89 - HD3 PRO 52 17.41 +/- 2.87 0.003% * 0.0524% (0.07 0.02 0.02) = 0.000% HE22 GLN 16 - HB3 PRO 116 31.29 +/- 7.11 0.000% * 0.4851% (0.62 0.02 0.02) = 0.000% HN THR 38 - HB2 LYS+ 117 44.68 +/-14.89 0.002% * 0.0736% (0.09 0.02 0.02) = 0.000% HN THR 38 - HB3 LYS+ 117 45.00 +/-14.92 0.001% * 0.0707% (0.09 0.02 0.02) = 0.000% HN LYS+ 63 - HB2 LYS+ 117 42.15 +/- 9.68 0.000% * 0.3508% (0.45 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 LYS+ 117 42.45 +/- 9.81 0.000% * 0.3371% (0.43 0.02 0.02) = 0.000% HE21 GLN 16 - HB3 PRO 116 31.36 +/- 7.53 0.000% * 0.1661% (0.21 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 PRO 116 31.28 +/- 7.50 0.000% * 0.1488% (0.19 0.02 0.02) = 0.000% HE22 GLN 16 - HB2 LYS+ 117 35.13 +/- 7.33 0.000% * 0.2710% (0.35 0.02 0.02) = 0.000% HE22 GLN 16 - HB3 LYS+ 117 35.61 +/- 7.38 0.000% * 0.2603% (0.33 0.02 0.02) = 0.000% HN THR 38 - HD3 PRO 52 21.41 +/- 2.10 0.001% * 0.0188% (0.02 0.02 0.02) = 0.000% HD22 ASN 89 - HB3 PRO 116 39.62 +/- 8.72 0.000% * 0.3660% (0.47 0.02 0.02) = 0.000% HE21 GLN 16 - HB2 LYS+ 117 35.24 +/- 7.65 0.000% * 0.0928% (0.12 0.02 0.02) = 0.000% HE21 GLN 16 - HB3 LYS+ 117 35.72 +/- 7.70 0.000% * 0.0891% (0.11 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 LYS+ 117 34.92 +/- 7.28 0.000% * 0.0831% (0.11 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 LYS+ 117 35.28 +/- 7.36 0.000% * 0.0799% (0.10 0.02 0.02) = 0.000% HD22 ASN 89 - HB2 LYS+ 117 42.95 +/- 9.11 0.000% * 0.2045% (0.26 0.02 0.02) = 0.000% HD22 ASN 89 - HB3 LYS+ 117 43.36 +/- 9.10 0.000% * 0.1964% (0.25 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2031 (4.16, 2.13, 32.58 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 2032 (4.09, 1.79, 32.47 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 2033 (3.62, 1.89, 32.34 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.14) kept Peak 2034 (2.52, 2.11, 32.58 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.18) kept Peak 2035 (2.51, 2.01, 32.43 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.15) kept Peak 2036 (2.49, 1.78, 32.43 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 2037 (2.43, 2.29, 73.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2038 (2.41, 1.78, 73.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2039 (2.29, 2.29, 32.33 ppm): 3 diagonal assignments: HB2 PRO 86 - HB2 PRO 86 (0.93) kept HB3 PRO 86 - HB3 PRO 86 (0.20) kept HD3 PRO 52 - HD3 PRO 52 (0.17) kept Peak 2040 (2.31, 2.06, 73.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2041 (2.28, 1.89, 32.29 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 2044 (2.08, 2.49, 32.54 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.17) kept Peak 2046 (2.00, 4.28, 73.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2047 (1.96, 4.36, 73.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2048 (1.97, 2.29, 32.33 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.10) kept Peak 2049 (1.96, 1.95, 32.51 ppm): 3 diagonal assignments: HB3 LYS+ 55 - HB3 LYS+ 55 (0.48) kept HB2 PRO 116 - HB2 PRO 116 (0.15) kept HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 2050 (1.83, 4.25, 73.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2051 (1.80, 4.21, 32.52 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 2053 (1.81, 1.81, 32.63 ppm): 6 diagonal assignments: HB3 LYS+ 117 - HB3 LYS+ 117 (0.69) kept HB2 LYS+ 117 - HB2 LYS+ 117 (0.60) kept HB3 LYS+ 63 - HB3 LYS+ 63 (0.39) kept HB3 PRO 116 - HB3 PRO 116 (0.15) kept HB2 PRO 59 - HB2 PRO 59 (0.08) kept HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2054 (1.79, 1.95, 32.54 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2055 (1.56, 1.96, 32.49 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 2056 (1.55, 1.44, 32.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2057 (1.44, 1.95, 32.55 ppm): 40 chemical-shift based assignments, quality = 0.253, support = 5.59, residual support = 321.5: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 53.268% * 57.5368% (0.06 10.00 7.44 445.64) = 71.267% kept O HG3 LYS+ 55 - HB3 LYS+ 55 2.76 +/- 0.22 38.611% * 31.9974% (0.72 1.00 1.00 13.43) = 28.728% kept HD3 LYS+ 113 - HB2 PRO 116 8.24 +/- 2.39 0.186% * 0.4181% (0.47 1.00 0.02 0.02) = 0.002% QG2 THR 38 - HB3 PRO 35 6.27 +/- 2.05 5.007% * 0.0077% (0.01 1.00 0.02 0.02) = 0.001% HG3 LYS+ 55 - HD3 PRO 52 8.52 +/- 1.42 0.098% * 0.1545% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 42 - HB3 PRO 35 8.63 +/- 2.39 1.988% * 0.0060% (0.01 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 LYS+ 55 12.16 +/- 2.74 0.015% * 0.7120% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 55 17.47 +/- 5.28 0.013% * 0.7120% (0.80 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 LYS+ 55 16.37 +/- 4.42 0.021% * 0.4040% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 55 9.79 +/- 1.26 0.024% * 0.2383% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 37 - HB3 PRO 35 6.53 +/- 1.32 0.714% * 0.0077% (0.01 1.00 0.02 0.02) = 0.000% T HG LEU 90 - HD3 PRO 52 15.00 +/- 2.54 0.003% * 1.7188% (0.19 10.00 0.02 0.02) = 0.000% QB ALA 37 - HB3 LYS+ 55 19.78 +/- 4.31 0.006% * 0.1412% (0.16 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HD3 PRO 52 14.77 +/- 2.95 0.006% * 0.0975% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 LYS+ 55 19.21 +/- 4.04 0.001% * 0.4040% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 42 - HB3 LYS+ 55 15.79 +/- 3.34 0.004% * 0.1101% (0.12 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HD3 PRO 52 18.78 +/- 1.95 0.000% * 0.9753% (0.11 10.00 0.02 0.02) = 0.000% T QG2 THR 38 - HD3 PRO 52 16.90 +/- 1.83 0.001% * 0.3409% (0.04 10.00 0.02 0.02) = 0.000% QG2 THR 38 - HB3 LYS+ 55 18.72 +/- 3.71 0.002% * 0.1412% (0.16 1.00 0.02 0.02) = 0.000% T QB ALA 37 - HD3 PRO 52 18.37 +/- 2.83 0.001% * 0.3409% (0.04 10.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HD3 PRO 52 15.60 +/- 1.90 0.002% * 0.1719% (0.19 1.00 0.02 0.02) = 0.000% QB ALA 37 - HB2 PRO 116 36.08 +/-12.43 0.003% * 0.0954% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 PRO 35 13.88 +/- 4.03 0.012% * 0.0220% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 42 - HB2 PRO 116 34.42 +/-10.65 0.003% * 0.0744% (0.08 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 LYS+ 55 27.92 +/- 6.72 0.000% * 0.6190% (0.70 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB2 PRO 116 21.44 +/- 3.98 0.001% * 0.2729% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 38 - HB2 PRO 116 34.60 +/-11.30 0.002% * 0.0954% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 PRO 35 23.21 +/- 5.44 0.002% * 0.0387% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 42 - HD3 PRO 52 14.62 +/- 1.32 0.002% * 0.0266% (0.03 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 PRO 116 31.79 +/- 7.46 0.000% * 0.4323% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 PRO 35 23.54 +/- 4.83 0.001% * 0.0348% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 90 - HB3 PRO 35 27.03 +/- 6.20 0.000% * 0.0387% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 PRO 35 37.15 +/-12.45 0.000% * 0.0337% (0.04 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HD3 PRO 52 28.09 +/- 5.88 0.000% * 0.1494% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB2 PRO 116 39.78 +/-11.14 0.000% * 0.2729% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB2 PRO 116 39.44 +/-10.01 0.000% * 0.4809% (0.54 1.00 0.02 0.02) = 0.000% HG LEU 90 - HB2 PRO 116 38.72 +/- 8.15 0.000% * 0.4809% (0.54 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB2 PRO 116 32.37 +/- 6.25 0.000% * 0.1610% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB3 PRO 35 21.70 +/- 1.63 0.000% * 0.0130% (0.01 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 PRO 35 31.22 +/- 8.33 0.000% * 0.0220% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 2058 (1.37, 1.95, 32.55 ppm): 33 chemical-shift based assignments, quality = 0.0961, support = 7.26, residual support = 416.1: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 80.004% * 61.9468% (0.10 7.44 445.64) = 92.686% kept HB2 LEU 17 - HD3 PRO 52 4.52 +/- 1.55 19.391% * 20.1485% (0.05 5.02 42.31) = 7.307% kept QB ALA 91 - HB3 LYS+ 55 12.84 +/- 3.61 0.130% * 1.2644% (0.76 0.02 0.02) = 0.003% QB ALA 91 - HD3 PRO 52 10.11 +/- 1.61 0.142% * 0.3043% (0.18 0.02 0.02) = 0.001% QG2 THR 39 - HB2 PRO 116 35.99 +/-11.88 0.058% * 0.6998% (0.42 0.02 0.02) = 0.001% HG LEU 74 - HB3 LYS+ 55 9.79 +/- 1.26 0.040% * 0.6919% (0.42 0.02 0.02) = 0.001% HG13 ILE 19 - HB3 LYS+ 55 16.47 +/- 3.57 0.019% * 1.0215% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB3 LYS+ 55 17.72 +/- 3.56 0.011% * 1.2339% (0.74 0.02 0.02) = 0.000% HG13 ILE 19 - HD3 PRO 52 10.65 +/- 1.74 0.051% * 0.2458% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 120 - HB2 PRO 116 12.27 +/- 1.85 0.015% * 0.6619% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 20 - HB3 LYS+ 55 18.39 +/- 3.90 0.013% * 0.6506% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 20 - HD3 PRO 52 12.39 +/- 1.78 0.024% * 0.2969% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB3 LYS+ 55 17.57 +/- 3.42 0.007% * 0.8647% (0.52 0.02 0.02) = 0.000% HB2 LEU 17 - HB3 LYS+ 55 11.78 +/- 1.90 0.016% * 0.3333% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 20 - HD3 PRO 52 12.38 +/- 1.66 0.021% * 0.2081% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 20 - HD3 PRO 52 13.32 +/- 2.05 0.020% * 0.1566% (0.09 0.02 0.02) = 0.000% QG2 THR 39 - HB3 LYS+ 55 18.28 +/- 3.45 0.002% * 0.9706% (0.58 0.02 0.02) = 0.000% HD3 LYS+ 20 - HD3 PRO 52 12.90 +/- 2.44 0.025% * 0.0563% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB3 LYS+ 55 17.91 +/- 4.03 0.004% * 0.2341% (0.14 0.02 0.02) = 0.000% HG3 ARG+ 22 - HB3 LYS+ 55 24.33 +/- 4.43 0.001% * 1.0703% (0.64 0.02 0.02) = 0.000% QG2 THR 39 - HD3 PRO 52 17.37 +/- 1.44 0.002% * 0.2336% (0.14 0.02 0.02) = 0.000% HG3 ARG+ 22 - HD3 PRO 52 19.83 +/- 2.16 0.001% * 0.2576% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB2 PRO 116 33.75 +/- 9.80 0.000% * 0.8896% (0.53 0.02 0.02) = 0.000% HG3 ARG+ 22 - HB2 PRO 116 36.32 +/-11.94 0.000% * 0.7716% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB2 PRO 116 33.85 +/- 9.56 0.000% * 0.6234% (0.37 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 PRO 116 34.44 +/- 9.72 0.000% * 0.7365% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 20 - HB2 PRO 116 33.65 +/- 9.36 0.000% * 0.4691% (0.28 0.02 0.02) = 0.000% QB ALA 91 - HB2 PRO 116 32.19 +/- 5.72 0.000% * 0.9116% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB2 PRO 116 33.44 +/- 9.23 0.000% * 0.1688% (0.10 0.02 0.02) = 0.000% HG LEU 74 - HB2 PRO 116 32.37 +/- 6.25 0.000% * 0.4988% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 120 - HB3 LYS+ 55 41.04 +/-10.57 0.000% * 0.9182% (0.55 0.02 0.02) = 0.000% HB2 LEU 17 - HB2 PRO 116 32.26 +/- 6.91 0.000% * 0.2403% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 120 - HD3 PRO 52 41.95 +/- 9.06 0.000% * 0.2209% (0.13 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 2059 (1.15, 1.90, 32.60 ppm): 32 chemical-shift based assignments, quality = 0.175, support = 7.37, residual support = 445.6: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 89.619% * 77.7454% (0.18 7.44 445.64) = 98.196% kept HB2 LEU 74 - HD3 PRO 52 4.52 +/- 1.01 8.898% * 14.3749% (0.07 3.64 445.64) = 1.803% kept QB ALA 33 - HB3 PRO 35 6.23 +/- 0.70 1.091% * 0.0582% (0.05 0.02 0.02) = 0.001% HB3 LYS+ 66 - HD3 PRO 52 8.52 +/- 1.32 0.228% * 0.0718% (0.06 0.02 0.17) = 0.000% HD3 LYS+ 111 - HB2 PRO 116 14.42 +/- 2.23 0.016% * 0.2343% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB3 PRO 35 10.36 +/- 1.22 0.054% * 0.0638% (0.05 0.02 0.02) = 0.000% HG3 PRO 59 - HD3 PRO 52 13.24 +/- 1.97 0.017% * 0.1759% (0.15 0.02 0.02) = 0.000% QG2 THR 106 - HD3 PRO 52 12.59 +/- 1.56 0.021% * 0.1025% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB3 MET 118 20.15 +/- 2.93 0.002% * 0.9265% (0.78 0.02 0.02) = 0.000% QB ALA 33 - HD3 PRO 52 15.02 +/- 2.50 0.019% * 0.0790% (0.07 0.02 0.02) = 0.000% QB ALA 33 - HB3 MET 118 35.17 +/-12.23 0.003% * 0.4163% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 32 - HD3 PRO 52 15.29 +/- 2.78 0.014% * 0.0866% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB3 PRO 35 35.09 +/-11.10 0.004% * 0.1296% (0.11 0.02 0.02) = 0.000% QG2 THR 106 - HB2 PRO 116 20.37 +/- 4.11 0.003% * 0.1365% (0.12 0.02 0.02) = 0.000% QG2 THR 106 - HB3 MET 118 24.61 +/- 4.67 0.001% * 0.5399% (0.46 0.02 0.02) = 0.000% QB ALA 33 - HB2 PRO 116 31.69 +/-11.36 0.002% * 0.1053% (0.09 0.02 0.02) = 0.000% HG3 PRO 59 - HB3 PRO 35 22.85 +/- 5.35 0.002% * 0.1296% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 PRO 35 20.69 +/- 4.73 0.003% * 0.0529% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB3 MET 118 40.68 +/-12.83 0.000% * 0.4560% (0.39 0.02 0.02) = 0.000% QG2 THR 106 - HB3 PRO 35 23.89 +/- 6.16 0.001% * 0.0755% (0.06 0.02 0.02) = 0.000% HG LEU 74 - HB3 PRO 35 21.70 +/- 1.63 0.001% * 0.1540% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 PRO 116 36.28 +/-12.02 0.001% * 0.1153% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 52 24.95 +/- 3.52 0.000% * 0.1759% (0.15 0.02 0.02) = 0.000% HG LEU 74 - HB3 MET 118 37.10 +/- 7.15 0.000% * 1.1008% (0.93 0.02 0.02) = 0.000% HG3 PRO 59 - HB3 MET 118 40.72 +/-10.92 0.000% * 0.9265% (0.78 0.02 0.02) = 0.000% HG LEU 74 - HB2 PRO 116 32.37 +/- 6.25 0.000% * 0.2784% (0.24 0.02 0.02) = 0.000% HB2 LEU 74 - HB3 PRO 35 22.85 +/- 1.83 0.000% * 0.0582% (0.05 0.02 0.02) = 0.000% HG3 PRO 59 - HB2 PRO 116 36.76 +/- 9.78 0.000% * 0.2343% (0.20 0.02 0.02) = 0.000% HB2 LEU 74 - HB3 MET 118 36.33 +/- 7.02 0.000% * 0.4163% (0.35 0.02 0.02) = 0.000% HB2 LEU 74 - HB2 PRO 116 31.62 +/- 6.17 0.000% * 0.1053% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB3 MET 118 40.99 +/- 9.26 0.000% * 0.3784% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB2 PRO 116 36.64 +/- 8.15 0.000% * 0.0957% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2060 (0.92, 2.13, 32.57 ppm): 36 chemical-shift based assignments, quality = 0.144, support = 6.05, residual support = 313.7: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 29.817% * 31.7294% (0.16 7.44 445.64) = 69.182% kept O QG2 VAL 87 - HB VAL 87 2.12 +/- 0.02 65.382% * 5.0486% (0.07 2.71 13.08) = 24.138% kept QD1 LEU 17 - HD3 PRO 52 4.02 +/- 0.73 2.677% * 23.4707% (0.20 4.51 42.31) = 4.595% kept QG2 VAL 73 - HD3 PRO 52 6.01 +/- 1.54 0.981% * 19.4587% (0.26 2.92 23.93) = 1.396% kept HG13 ILE 68 - HD3 PRO 52 4.84 +/- 0.65 0.596% * 11.6969% (0.13 3.53 39.80) = 0.509% HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 0.348% * 6.9954% (0.08 3.33 39.80) = 0.178% QG2 VAL 99 - HD3 PRO 52 8.75 +/- 1.18 0.019% * 0.1349% (0.26 0.02 0.02) = 0.000% QG1 VAL 105 - HD3 PRO 52 10.18 +/- 1.92 0.024% * 0.0988% (0.19 0.02 0.02) = 0.000% QD1 LEU 67 - HD3 PRO 52 8.15 +/- 1.08 0.042% * 0.0559% (0.11 0.02 1.32) = 0.000% QG2 VAL 105 - HD3 PRO 52 11.12 +/- 2.06 0.041% * 0.0420% (0.08 0.02 0.02) = 0.000% QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.026% * 0.0511% (0.10 0.02 0.02) = 0.000% QG1 VAL 47 - HD3 PRO 52 9.92 +/- 2.18 0.019% * 0.0464% (0.09 0.02 0.14) = 0.000% QG1 VAL 105 - HB VAL 87 20.29 +/- 4.82 0.005% * 0.0603% (0.12 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 87 20.73 +/- 5.12 0.011% * 0.0256% (0.05 0.02 0.02) = 0.000% QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.004% * 0.0354% (0.07 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 87 16.47 +/- 2.84 0.001% * 0.0814% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD3 PRO 52 15.01 +/- 2.37 0.001% * 0.0662% (0.13 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.001% * 0.0420% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB VAL 87 17.00 +/- 4.18 0.001% * 0.0404% (0.08 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 87 25.13 +/- 6.23 0.001% * 0.0256% (0.05 0.02 0.02) = 0.000% QD1 LEU 17 - HB VAL 87 17.63 +/- 2.71 0.000% * 0.0635% (0.12 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 PRO 52 17.23 +/- 2.35 0.000% * 0.0559% (0.11 0.02 0.02) = 0.000% QG2 VAL 87 - HD3 PRO 52 18.28 +/- 1.93 0.000% * 0.0610% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 PRO 52 15.99 +/- 1.62 0.000% * 0.0303% (0.06 0.02 0.02) = 0.000% HG13 ILE 68 - HB VAL 87 21.32 +/- 3.53 0.000% * 0.0404% (0.08 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 87 20.88 +/- 3.40 0.000% * 0.0256% (0.05 0.02 0.02) = 0.000% QG2 VAL 99 - HB VAL 87 22.19 +/- 3.12 0.000% * 0.0824% (0.16 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 87 20.41 +/- 2.29 0.000% * 0.0521% (0.10 0.02 0.02) = 0.000% QD1 LEU 67 - HB VAL 87 20.30 +/- 3.43 0.000% * 0.0342% (0.07 0.02 0.02) = 0.000% HG12 ILE 29 - HB VAL 87 30.13 +/- 8.06 0.000% * 0.0342% (0.07 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 87 22.24 +/- 4.47 0.000% * 0.0312% (0.06 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 87 23.67 +/- 4.70 0.000% * 0.0283% (0.05 0.02 0.02) = 0.000% QD1 ILE 100 - HB VAL 87 24.17 +/- 2.97 0.000% * 0.0216% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 120 - HB VAL 87 49.78 +/-13.81 0.000% * 0.0814% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB VAL 87 28.80 +/- 6.17 0.000% * 0.0185% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 120 - HD3 PRO 52 43.42 +/-10.01 0.000% * 0.1334% (0.26 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2061 (0.72, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2062 (8.77, 2.05, 32.16 ppm): 16 chemical-shift based assignments, quality = 0.119, support = 4.29, residual support = 36.0: O HN VAL 62 - HB VAL 62 2.81 +/- 0.49 92.815% * 30.5847% (0.11 4.33 37.74) = 91.461% kept HN THR 95 - HD3 PRO 52 5.64 +/- 1.59 5.003% * 43.2402% (0.17 4.03 20.01) = 6.969% kept HN SER 69 - HD3 PRO 52 5.87 +/- 0.70 1.972% * 24.6941% (0.13 3.17 5.25) = 1.569% kept HN THR 95 - HB VAL 62 13.45 +/- 3.10 0.078% * 0.1824% (0.15 0.02 0.02) = 0.000% HN VAL 62 - HD3 PRO 52 12.56 +/- 1.89 0.051% * 0.1663% (0.13 0.02 0.02) = 0.000% HN SER 69 - HB VAL 62 12.16 +/- 1.97 0.059% * 0.1324% (0.11 0.02 0.02) = 0.000% HN PHE 34 - HB VAL 62 16.83 +/- 4.09 0.009% * 0.1824% (0.15 0.02 0.02) = 0.000% HN PHE 34 - HD3 PRO 52 17.08 +/- 1.27 0.003% * 0.2147% (0.17 0.02 0.02) = 0.000% HN PHE 34 - HB3 PRO 112 31.45 +/-11.18 0.003% * 0.0782% (0.06 0.02 0.02) = 0.000% HN PHE 34 - HB2 PRO 112 32.19 +/-11.62 0.003% * 0.0940% (0.08 0.02 0.02) = 0.000% HN SER 69 - HB3 PRO 112 26.29 +/- 5.62 0.002% * 0.0568% (0.05 0.02 0.02) = 0.000% HN SER 69 - HB2 PRO 112 27.31 +/- 5.61 0.001% * 0.0683% (0.06 0.02 0.02) = 0.000% HN VAL 62 - HB3 PRO 112 30.92 +/- 7.15 0.000% * 0.0605% (0.05 0.02 0.02) = 0.000% HN VAL 62 - HB2 PRO 112 31.75 +/- 7.33 0.000% * 0.0728% (0.06 0.02 0.02) = 0.000% HN THR 95 - HB3 PRO 112 26.97 +/- 4.55 0.000% * 0.0782% (0.06 0.02 0.02) = 0.000% HN THR 95 - HB2 PRO 112 27.97 +/- 4.74 0.000% * 0.0940% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2063 (8.60, 2.27, 32.03 ppm): 8 chemical-shift based assignments, quality = 0.134, support = 3.34, residual support = 23.9: HN VAL 73 - HD3 PRO 52 7.73 +/- 1.59 74.817% * 95.5029% (0.13 3.35 23.93) = 99.722% kept HN LYS+ 20 - HD3 PRO 52 11.69 +/- 1.15 11.565% * 1.1479% (0.27 0.02 0.02) = 0.185% HN VAL 80 - HB2 PRO 86 13.01 +/- 2.92 9.013% * 0.4298% (0.10 0.02 0.02) = 0.054% HN VAL 80 - HD3 PRO 52 14.73 +/- 1.28 2.399% * 0.7576% (0.18 0.02 0.02) = 0.025% HN VAL 73 - HB2 PRO 86 18.19 +/- 3.45 1.594% * 0.3234% (0.08 0.02 0.02) = 0.007% HN THR 39 - HD3 PRO 52 20.00 +/- 1.86 0.399% * 0.7576% (0.18 0.02 0.02) = 0.004% HN LYS+ 20 - HB2 PRO 86 25.77 +/- 5.08 0.188% * 0.6512% (0.15 0.02 0.02) = 0.002% HN THR 39 - HB2 PRO 86 34.26 +/- 5.34 0.026% * 0.4298% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 17 structures by 2.37 A, eliminated. Peak unassigned. Peak 2064 (4.47, 1.97, 32.15 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2065 (4.46, 2.32, 32.18 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 2066 (4.39, 2.18, 32.14 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 2067 (4.39, 1.84, 32.20 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2068 (3.86, 2.32, 32.16 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.22) kept Peak 2069 (3.86, 1.97, 32.17 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 2070 (3.76, 2.18, 32.19 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.20) kept Peak 2071 (3.62, 1.85, 32.26 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.13) kept Peak 2072 (3.44, 2.06, 32.18 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.20) kept Peak 2077 (2.74, 2.45, 73.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2080 (2.61, 2.61, 32.16 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.33) kept Peak 2084 (2.50, 2.49, 32.19 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.27) kept Peak 2088 (2.27, 4.37, 73.42 ppm): 5 chemical-shift based assignments, quality = 0.0845, support = 0.02, residual support = 0.331: HA1 GLY 58 - HB THR 61 6.42 +/- 1.89 90.380% * 6.8140% (0.08 1.00 0.02 0.38) = 86.462% kept T HD3 PRO 52 - HB THR 61 14.67 +/- 2.28 0.966% * 80.8568% (0.10 10.00 0.02 0.02) = 10.963% kept HG2 GLU- 56 - HB THR 61 10.76 +/- 2.72 8.420% * 2.0238% (0.03 1.00 0.02 0.02) = 2.392% kept HB VAL 80 - HB THR 61 24.70 +/- 4.47 0.165% * 6.1477% (0.08 1.00 0.02 0.02) = 0.142% HB2 PRO 86 - HB THR 61 28.50 +/- 4.81 0.070% * 4.1577% (0.05 1.00 0.02 0.02) = 0.041% Distance limit 5.50 A violated in 12 structures by 1.27 A, eliminated. Peak unassigned. Peak 2089 (2.31, 1.95, 32.25 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.10) kept Peak 2095 (2.18, 1.84, 32.19 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 2097 (1.89, 1.89, 32.31 ppm): 2 diagonal assignments: HB3 MET 118 - HB3 MET 118 (0.45) kept HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2098 (1.85, 2.18, 32.17 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 2101 (0.92, 2.27, 32.00 ppm): 36 chemical-shift based assignments, quality = 0.16, support = 6.4, residual support = 333.5: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 48.592% * 31.3314% (0.17 7.44 445.64) = 73.494% kept QG2 VAL 87 - HB2 PRO 86 2.86 +/- 0.64 37.127% * 9.5365% (0.12 3.25 14.06) = 17.092% kept QD1 LEU 17 - HD3 PRO 52 4.02 +/- 0.73 7.470% * 16.4089% (0.15 4.51 42.31) = 5.917% kept QG2 VAL 73 - HD3 PRO 52 6.01 +/- 1.54 1.850% * 19.7608% (0.27 2.92 23.93) = 1.764% kept HG13 ILE 68 - HD3 PRO 52 4.84 +/- 0.65 1.844% * 17.7206% (0.20 3.53 39.80) = 1.578% kept HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 0.879% * 3.5513% (0.04 3.33 39.80) = 0.151% QG1 VAL 80 - HB2 PRO 86 10.56 +/- 2.18 1.391% * 0.0169% (0.03 0.02 0.02) = 0.001% QD1 LEU 67 - HD3 PRO 52 8.15 +/- 1.08 0.250% * 0.0894% (0.18 0.02 1.32) = 0.001% QG2 VAL 105 - HD3 PRO 52 11.12 +/- 2.06 0.154% * 0.0727% (0.15 0.02 0.02) = 0.001% QG2 VAL 99 - HD3 PRO 52 8.75 +/- 1.18 0.060% * 0.1334% (0.27 0.02 0.02) = 0.000% QG1 VAL 105 - HD3 PRO 52 10.18 +/- 1.92 0.094% * 0.0673% (0.13 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 PRO 86 18.99 +/- 4.37 0.078% * 0.0449% (0.09 0.02 0.02) = 0.000% QG1 VAL 47 - HD3 PRO 52 9.92 +/- 2.18 0.037% * 0.0782% (0.16 0.02 0.14) = 0.000% QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.094% * 0.0273% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB2 PRO 86 14.30 +/- 4.21 0.013% * 0.0620% (0.12 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 PRO 86 18.63 +/- 4.03 0.019% * 0.0416% (0.08 0.02 0.02) = 0.000% QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.015% * 0.0445% (0.09 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 PRO 86 15.26 +/- 2.89 0.008% * 0.0837% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD3 PRO 52 15.01 +/- 2.37 0.003% * 0.1003% (0.20 0.02 0.02) = 0.000% QG1 VAL 80 - HD3 PRO 52 12.59 +/- 2.18 0.006% * 0.0273% (0.05 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 PRO 86 16.71 +/- 2.47 0.003% * 0.0449% (0.09 0.02 0.02) = 0.000% QG2 VAL 87 - HD3 PRO 52 18.28 +/- 1.93 0.001% * 0.0949% (0.19 0.02 0.02) = 0.000% HG13 ILE 68 - HB2 PRO 86 20.47 +/- 3.50 0.001% * 0.0620% (0.12 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.003% * 0.0213% (0.04 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 PRO 52 17.23 +/- 2.35 0.001% * 0.0308% (0.06 0.02 0.02) = 0.000% HG LEU 74 - HB2 PRO 86 19.19 +/- 1.98 0.001% * 0.0521% (0.10 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 86 19.89 +/- 2.92 0.001% * 0.0553% (0.11 0.02 0.02) = 0.000% QG2 VAL 99 - HB2 PRO 86 21.36 +/- 3.22 0.000% * 0.0824% (0.16 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 PRO 86 19.98 +/- 3.15 0.001% * 0.0132% (0.03 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 PRO 86 23.17 +/- 4.74 0.000% * 0.0484% (0.10 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 PRO 86 24.98 +/- 5.28 0.001% * 0.0132% (0.03 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 PRO 86 21.75 +/- 4.03 0.000% * 0.0169% (0.03 0.02 0.02) = 0.000% QD1 ILE 100 - HB2 PRO 86 22.74 +/- 3.28 0.000% * 0.0275% (0.05 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 PRO 86 29.98 +/- 7.01 0.000% * 0.0190% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 120 - HD3 PRO 52 43.42 +/-10.01 0.000% * 0.1354% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 120 - HB2 PRO 86 48.08 +/-12.87 0.000% * 0.0837% (0.17 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 2102 (8.59, 1.96, 31.75 ppm): 4 chemical-shift based assignments, quality = 0.108, support = 3.35, residual support = 23.9: HN VAL 73 - HD3 PRO 52 7.73 +/- 1.59 83.905% * 97.8424% (0.11 3.35 23.93) = 99.857% kept HN LYS+ 20 - HD3 PRO 52 11.69 +/- 1.15 12.776% * 0.7374% (0.14 0.02 0.02) = 0.115% HN VAL 80 - HD3 PRO 52 14.73 +/- 1.28 2.847% * 0.7101% (0.13 0.02 0.02) = 0.025% HN THR 39 - HD3 PRO 52 20.00 +/- 1.86 0.471% * 0.7101% (0.13 0.02 0.02) = 0.004% Distance limit 4.87 A violated in 18 structures by 2.94 A, eliminated. Peak unassigned. Peak 2103 (7.42, 2.35, 31.82 ppm): 3 chemical-shift based assignments, quality = 0.289, support = 8.48, residual support = 708.9: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 99.891% * 99.7298% (0.29 8.48 708.91) = 100.000% kept HN THR 61 - HD3 PRO 52 13.93 +/- 0.98 0.063% * 0.2177% (0.27 0.02 0.02) = 0.000% HN GLU- 64 - HD3 PRO 52 14.43 +/- 1.00 0.046% * 0.0525% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2104 (4.29, 2.24, 32.00 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.10) kept Peak 2105 (4.27, 2.36, 31.85 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.12) kept Peak 2106 (4.28, 1.61, 32.01 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 2107 (3.15, 2.91, 31.92 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.47) kept Peak 2108 (2.92, 3.15, 31.92 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.47) kept Peak 2111 (2.38, 2.23, 72.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2112 (2.23, 1.61, 31.95 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2113 (1.91, 1.62, 31.82 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 2114 (1.62, 2.23, 31.94 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2115 (1.62, 1.61, 31.96 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2116 (1.46, 2.02, 31.93 ppm): 5 chemical-shift based assignments, quality = 0.0507, support = 7.44, residual support = 445.6: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 99.315% * 97.1827% (0.05 10.00 7.44 445.64) = 99.996% kept T QB ALA 70 - HD3 PRO 52 8.90 +/- 1.36 0.160% * 1.4370% (0.07 10.00 0.02 0.02) = 0.002% HB3 LEU 67 - HD3 PRO 52 8.14 +/- 1.14 0.504% * 0.3306% (0.17 1.00 0.02 1.32) = 0.002% T HG LEU 90 - HD3 PRO 52 15.00 +/- 2.54 0.013% * 0.9718% (0.05 10.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HD3 PRO 52 15.60 +/- 1.90 0.008% * 0.0778% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2117 (0.94, 1.97, 31.80 ppm): 12 chemical-shift based assignments, quality = 0.114, support = 6.93, residual support = 379.9: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 78.879% * 35.9182% (0.11 7.44 445.64) = 83.764% kept QD1 LEU 17 - HD3 PRO 52 4.02 +/- 0.73 14.517% * 32.0219% (0.16 4.51 42.31) = 13.744% kept QG2 VAL 73 - HD3 PRO 52 6.01 +/- 1.54 4.148% * 11.1101% (0.08 2.92 23.93) = 1.362% kept HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 1.895% * 20.1375% (0.13 3.33 39.80) = 1.128% kept QG1 VAL 105 - HD3 PRO 52 10.18 +/- 1.92 0.191% * 0.1435% (0.16 0.02 0.02) = 0.001% QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.189% * 0.1298% (0.14 0.02 0.02) = 0.001% QG2 VAL 99 - HD3 PRO 52 8.75 +/- 1.18 0.133% * 0.0819% (0.09 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.008% * 0.1209% (0.13 0.02 0.02) = 0.000% QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.033% * 0.0214% (0.02 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 PRO 52 17.23 +/- 2.35 0.003% * 0.1336% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 PRO 52 15.99 +/- 1.62 0.003% * 0.1051% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 120 - HD3 PRO 52 43.42 +/-10.01 0.000% * 0.0761% (0.08 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 2119 (7.34, 1.87, 31.57 ppm): 27 chemical-shift based assignments, quality = 0.139, support = 6.21, residual support = 393.4: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 34.944% * 41.3858% (0.12 8.48 708.91) = 53.518% kept O HN ARG+ 84 - HB3 ARG+ 84 3.33 +/- 0.40 43.343% * 22.0070% (0.17 3.20 16.94) = 35.298% kept HE21 GLN 16 - HB3 GLN 16 4.64 +/- 0.42 8.997% * 30.4310% (0.15 5.02 74.32) = 10.132% kept HE ARG+ 53 - HD3 PRO 52 5.54 +/- 1.12 8.873% * 3.1649% (0.02 3.56 48.36) = 1.039% kept HZ2 TRP 51 - HB3 GLN 16 9.11 +/- 2.98 1.807% * 0.1163% (0.14 0.02 3.66) = 0.008% HZ2 TRP 51 - HD3 PRO 52 6.96 +/- 0.97 0.753% * 0.0936% (0.11 0.02 37.40) = 0.003% HN VAL 47 - HB3 GLN 16 14.99 +/- 3.89 0.462% * 0.0518% (0.06 0.02 0.02) = 0.001% QE PHE 34 - HB3 GLN 16 12.60 +/- 2.63 0.081% * 0.1163% (0.14 0.02 0.02) = 0.000% HE ARG+ 53 - HB3 GLN 16 9.47 +/- 2.39 0.362% * 0.0221% (0.03 0.02 0.02) = 0.000% QD PHE 34 - HB3 GLN 16 13.73 +/- 2.75 0.056% * 0.0613% (0.07 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 GLN 16 11.97 +/- 3.41 0.113% * 0.0280% (0.03 0.02 0.02) = 0.000% QE PHE 34 - HD3 PRO 52 12.24 +/- 1.70 0.032% * 0.0936% (0.11 0.02 0.02) = 0.000% HZ PHE 34 - HB3 GLN 16 13.96 +/- 2.93 0.024% * 0.1163% (0.14 0.02 0.02) = 0.000% HZ PHE 34 - HD3 PRO 52 13.30 +/- 2.36 0.024% * 0.0936% (0.11 0.02 0.02) = 0.000% HE21 GLN 16 - HB3 ARG+ 84 16.59 +/- 2.03 0.004% * 0.3883% (0.47 0.02 0.02) = 0.000% HE22 GLN 102 - HD3 PRO 52 11.26 +/- 1.78 0.053% * 0.0226% (0.03 0.02 0.02) = 0.000% HN VAL 47 - HD3 PRO 52 11.91 +/- 1.18 0.028% * 0.0417% (0.05 0.02 0.14) = 0.000% HZ2 TRP 51 - HB3 ARG+ 84 18.38 +/- 3.12 0.003% * 0.3722% (0.46 0.02 0.02) = 0.000% QD PHE 34 - HD3 PRO 52 13.49 +/- 1.34 0.015% * 0.0493% (0.06 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 GLN 16 16.65 +/- 3.05 0.014% * 0.0430% (0.05 0.02 0.02) = 0.000% HN ARG+ 84 - HD3 PRO 52 14.76 +/- 1.32 0.007% * 0.0346% (0.04 0.02 0.02) = 0.000% QE PHE 34 - HB3 ARG+ 84 22.72 +/- 2.73 0.001% * 0.3722% (0.46 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 ARG+ 84 20.12 +/- 3.28 0.002% * 0.0898% (0.11 0.02 0.02) = 0.000% HE ARG+ 53 - HB3 ARG+ 84 19.24 +/- 3.75 0.002% * 0.0706% (0.09 0.02 0.02) = 0.000% HZ PHE 34 - HB3 ARG+ 84 25.03 +/- 3.13 0.000% * 0.3722% (0.46 0.02 0.02) = 0.000% QD PHE 34 - HB3 ARG+ 84 23.90 +/- 2.82 0.000% * 0.1963% (0.24 0.02 0.02) = 0.000% HN VAL 47 - HB3 ARG+ 84 24.67 +/- 4.13 0.000% * 0.1658% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2120 (7.33, 1.77, 31.52 ppm): 14 chemical-shift based assignments, quality = 0.129, support = 5.33, residual support = 296.8: O HN ARG+ 84 - HB2 ARG+ 84 2.80 +/- 0.52 71.020% * 35.9480% (0.15 3.20 16.94) = 59.556% kept HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 28.380% * 61.0882% (0.10 8.48 708.91) = 40.442% kept HZ2 TRP 51 - HD3 PRO 52 6.96 +/- 0.97 0.533% * 0.1502% (0.10 0.02 37.40) = 0.002% QE PHE 34 - HD3 PRO 52 12.24 +/- 1.70 0.016% * 0.1502% (0.10 0.02 0.02) = 0.000% HN VAL 47 - HD3 PRO 52 11.91 +/- 1.18 0.022% * 0.0913% (0.06 0.02 0.14) = 0.000% HZ PHE 34 - HD3 PRO 52 13.30 +/- 2.36 0.013% * 0.1502% (0.10 0.02 0.02) = 0.000% HE21 GLN 16 - HB2 ARG+ 84 16.64 +/- 1.82 0.003% * 0.4089% (0.27 0.02 0.02) = 0.000% HZ2 TRP 51 - HB2 ARG+ 84 18.33 +/- 2.91 0.002% * 0.4261% (0.29 0.02 0.02) = 0.000% QD PHE 34 - HD3 PRO 52 13.49 +/- 1.34 0.007% * 0.1034% (0.07 0.02 0.02) = 0.000% HN ARG+ 84 - HD3 PRO 52 14.76 +/- 1.32 0.005% * 0.0792% (0.05 0.02 0.02) = 0.000% QE PHE 34 - HB2 ARG+ 84 22.84 +/- 2.51 0.000% * 0.4261% (0.29 0.02 0.02) = 0.000% HZ PHE 34 - HB2 ARG+ 84 25.17 +/- 2.93 0.000% * 0.4261% (0.29 0.02 0.02) = 0.000% HN VAL 47 - HB2 ARG+ 84 24.73 +/- 4.05 0.000% * 0.2590% (0.17 0.02 0.02) = 0.000% QD PHE 34 - HB2 ARG+ 84 23.99 +/- 2.56 0.000% * 0.2933% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2121 (4.79, 1.76, 31.40 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2124 (4.29, 1.77, 31.45 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2125 (4.27, 2.01, 31.57 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 2127 (3.16, 3.15, 31.65 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.46) kept Peak 2128 (3.16, 1.77, 31.53 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.10) kept Peak 2129 (2.20, 1.77, 31.42 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2130 (2.05, 1.77, 31.43 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2132 (1.78, 2.01, 31.43 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2133 (1.12, 4.36, 72.96 ppm): 7 chemical-shift based assignments, quality = 0.208, support = 2.29, residual support = 17.2: O QG2 THR 61 - HB THR 61 2.16 +/- 0.01 99.987% * 94.6288% (0.21 2.29 17.15) = 100.000% kept QB ALA 33 - HB THR 61 17.29 +/- 4.83 0.010% * 0.9899% (0.25 0.02 0.02) = 0.000% QG2 THR 96 - HB THR 61 15.84 +/- 3.11 0.001% * 1.3633% (0.34 0.02 0.02) = 0.000% HG LEU 74 - HB THR 61 16.00 +/- 2.86 0.001% * 1.3625% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB THR 61 20.40 +/- 4.40 0.001% * 0.9365% (0.24 0.02 0.02) = 0.000% QG2 THR 79 - HB THR 61 21.39 +/- 3.08 0.000% * 0.3399% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB THR 61 33.08 +/- 6.11 0.000% * 0.3790% (0.10 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 2134 (0.96, 4.36, 72.99 ppm): 8 chemical-shift based assignments, quality = 0.215, support = 2.8, residual support = 19.1: QG2 VAL 62 - HB THR 61 5.47 +/- 0.86 64.789% * 74.8169% (0.21 3.14 22.10) = 86.195% kept HG3 LYS+ 63 - HB THR 61 6.53 +/- 1.46 34.281% * 22.6346% (0.28 0.70 0.70) = 13.798% kept HG12 ILE 68 - HB THR 61 15.17 +/- 2.70 0.204% * 0.5453% (0.23 0.02 0.02) = 0.002% QG2 ILE 29 - HB THR 61 20.48 +/- 3.86 0.194% * 0.5453% (0.23 0.02 0.02) = 0.002% HG LEU 74 - HB THR 61 16.00 +/- 2.86 0.130% * 0.6167% (0.27 0.02 0.02) = 0.001% HG12 ILE 29 - HB THR 61 24.48 +/- 4.31 0.103% * 0.4435% (0.19 0.02 0.02) = 0.001% QD1 LEU 17 - HB THR 61 14.91 +/- 2.61 0.212% * 0.1877% (0.08 0.02 0.02) = 0.001% QG1 VAL 105 - HB THR 61 17.83 +/- 3.78 0.087% * 0.2102% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 2135 (0.83, 1.77, 31.44 ppm): 32 chemical-shift based assignments, quality = 0.0681, support = 4.98, residual support = 190.1: T QG1 VAL 94 - HD3 PRO 52 3.72 +/- 1.72 25.686% * 43.2871% (0.09 10.00 3.22 43.15) = 43.513% kept T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 55.521% * 16.8325% (0.04 10.00 7.44 445.64) = 36.574% kept T QD2 LEU 17 - HD3 PRO 52 4.77 +/- 1.45 14.481% * 34.9711% (0.07 10.00 4.30 42.31) = 19.819% kept HB ILE 101 - HD3 PRO 52 6.63 +/- 1.35 1.615% * 1.3050% (0.02 1.00 2.29 22.38) = 0.082% T QD2 LEU 67 - HD3 PRO 52 6.29 +/- 1.22 0.726% * 0.1717% (0.04 10.00 0.02 1.32) = 0.005% T QG1 VAL 13 - HD3 PRO 52 7.37 +/- 1.10 0.147% * 0.4536% (0.10 10.00 0.02 0.02) = 0.003% QD2 LEU 90 - HB2 ARG+ 84 10.33 +/- 3.33 1.294% * 0.0513% (0.11 1.00 0.02 0.02) = 0.003% T QG2 VAL 13 - HD3 PRO 52 8.90 +/- 1.41 0.043% * 0.2775% (0.06 10.00 0.02 0.02) = 0.000% T QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.023% * 0.4094% (0.09 10.00 0.02 0.02) = 0.000% QB ALA 93 - HD3 PRO 52 6.82 +/- 1.19 0.389% * 0.0102% (0.02 1.00 0.02 0.02) = 0.000% T QD2 LEU 90 - HD3 PRO 52 13.26 +/- 2.09 0.005% * 0.2960% (0.06 10.00 0.02 0.02) = 0.000% T QD1 ILE 29 - HD3 PRO 52 15.46 +/- 2.11 0.003% * 0.4329% (0.09 10.00 0.02 0.02) = 0.000% QD2 LEU 17 - HB2 ARG+ 84 13.25 +/- 2.28 0.015% * 0.0606% (0.13 1.00 0.02 0.02) = 0.000% QG1 VAL 94 - HB2 ARG+ 84 12.78 +/- 2.10 0.009% * 0.0750% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 93 - HB2 ARG+ 84 10.56 +/- 2.90 0.023% * 0.0176% (0.04 1.00 0.02 0.02) = 0.000% QG1 VAL 13 - HB2 ARG+ 84 15.08 +/- 3.16 0.005% * 0.0786% (0.17 1.00 0.02 0.02) = 0.000% QG2 VAL 13 - HB2 ARG+ 84 15.91 +/- 3.41 0.006% * 0.0481% (0.10 1.00 0.02 0.02) = 0.000% QD1 ILE 100 - HB2 ARG+ 84 17.47 +/- 3.27 0.003% * 0.0709% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB2 ARG+ 84 14.54 +/- 1.77 0.003% * 0.0292% (0.06 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD3 PRO 52 23.57 +/- 3.94 0.000% * 0.2408% (0.05 10.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB2 ARG+ 84 16.35 +/- 2.36 0.001% * 0.0297% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 101 - HB2 ARG+ 84 17.93 +/- 2.48 0.001% * 0.0198% (0.04 1.00 0.02 0.02) = 0.000% QD1 ILE 29 - HB2 ARG+ 84 23.39 +/- 4.44 0.000% * 0.0750% (0.16 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB2 ARG+ 84 29.20 +/- 7.41 0.000% * 0.0688% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB2 ARG+ 84 29.62 +/- 7.42 0.000% * 0.0777% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 ARG+ 84 25.75 +/- 6.81 0.000% * 0.0417% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HD3 PRO 52 27.15 +/- 5.60 0.000% * 0.0397% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HD3 PRO 52 27.60 +/- 5.75 0.000% * 0.0449% (0.10 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 117 - HD3 PRO 52 36.81 +/- 6.51 0.000% * 0.2408% (0.05 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 117 - HD3 PRO 52 36.55 +/- 6.76 0.000% * 0.1717% (0.04 10.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB2 ARG+ 84 37.97 +/- 8.07 0.000% * 0.0417% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB2 ARG+ 84 37.68 +/- 8.34 0.000% * 0.0297% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2136 (0.71, 2.02, 31.69 ppm): 14 chemical-shift based assignments, quality = 0.0584, support = 5.23, residual support = 241.5: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 57.867% * 14.5575% (0.02 7.44 445.64) = 50.127% kept QG2 VAL 94 - HD3 PRO 52 3.53 +/- 1.21 26.279% * 18.0334% (0.07 3.03 43.15) = 28.199% kept QG2 ILE 101 - HD3 PRO 52 5.19 +/- 1.07 5.735% * 42.5505% (0.17 3.00 22.38) = 14.521% kept QD1 ILE 68 - HD3 PRO 52 4.81 +/- 1.25 9.460% * 12.1658% (0.05 3.03 39.80) = 6.849% kept QG2 ILE 48 - HD3 PRO 52 6.71 +/- 1.52 0.453% * 11.2452% (0.16 0.84 1.15) = 0.303% QD1 ILE 19 - HD3 PRO 52 8.77 +/- 1.37 0.078% * 0.1407% (0.08 0.02 0.02) = 0.001% HG LEU 67 - HD3 PRO 52 9.46 +/- 1.21 0.038% * 0.2669% (0.16 0.02 1.32) = 0.001% HG12 ILE 19 - HD3 PRO 52 9.82 +/- 1.78 0.068% * 0.1085% (0.06 0.02 0.02) = 0.000% HG2 PRO 59 - HD3 PRO 52 13.27 +/- 2.24 0.010% * 0.2735% (0.16 0.02 0.02) = 0.000% HB2 LEU 9 - HD3 PRO 52 18.36 +/- 3.14 0.002% * 0.2735% (0.16 0.02 0.02) = 0.000% QD2 LEU 9 - HD3 PRO 52 16.32 +/- 2.94 0.005% * 0.0804% (0.05 0.02 0.02) = 0.000% QD1 LEU 9 - HD3 PRO 52 16.41 +/- 2.84 0.005% * 0.0446% (0.03 0.02 0.02) = 0.000% QG2 VAL 40 - HD3 PRO 52 16.97 +/- 2.49 0.001% * 0.1407% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 120 - HD3 PRO 52 42.87 +/- 9.40 0.000% * 0.1189% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2137 (8.72, 2.49, 31.14 ppm): 6 chemical-shift based assignments, quality = 0.359, support = 4.26, residual support = 24.2: O HN VAL 40 - HB VAL 40 2.72 +/- 0.60 99.602% * 80.3350% (0.36 4.26 24.24) = 99.932% kept HN ILE 101 - HD3 PRO 52 8.37 +/- 1.28 0.297% * 18.3553% (0.19 1.87 22.38) = 0.068% HN GLU- 56 - HD3 PRO 52 9.48 +/- 0.86 0.098% * 0.2076% (0.20 0.02 0.02) = 0.000% HN GLU- 56 - HB VAL 40 21.05 +/- 3.06 0.001% * 0.4832% (0.46 0.02 0.02) = 0.000% HN VAL 40 - HD3 PRO 52 20.42 +/- 1.80 0.001% * 0.1618% (0.15 0.02 0.02) = 0.000% HN ILE 101 - HB VAL 40 25.11 +/- 4.00 0.000% * 0.4571% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2138 (8.19, 1.72, 31.20 ppm): 18 chemical-shift based assignments, quality = 0.0195, support = 2.55, residual support = 40.0: HN VAL 94 - HD3 PRO 52 5.54 +/- 1.30 74.964% * 27.8945% (0.02 2.69 43.15) = 92.632% kept HN VAL 105 - HD3 PRO 52 10.38 +/- 1.80 5.616% * 16.2921% (0.02 1.41 0.02) = 4.053% kept HN VAL 94 - HB2 GLN 16 9.06 +/- 2.05 8.751% * 2.5100% (0.24 0.02 8.03) = 0.973% HN ALA 33 - HB2 GLN 16 16.48 +/- 3.62 2.038% * 10.0439% (0.97 0.02 0.02) = 0.907% HN GLU- 45 - HB2 GLN 16 15.66 +/- 3.74 3.895% * 4.8998% (0.48 0.02 0.02) = 0.846% HN ALA 11 - HB2 GLN 16 10.87 +/- 1.81 1.873% * 4.1384% (0.40 0.02 0.02) = 0.343% HN VAL 105 - HB2 GLN 16 11.92 +/- 2.78 1.698% * 2.7988% (0.27 0.02 0.02) = 0.210% HN SER 41 - HB2 GLN 16 20.47 +/- 4.46 0.115% * 1.7629% (0.17 0.02 0.02) = 0.009% HN GLU- 45 - HD3 PRO 52 13.48 +/- 1.50 0.469% * 0.4044% (0.04 0.02 0.02) = 0.008% HN ALA 33 - HD3 PRO 52 16.72 +/- 3.02 0.214% * 0.8289% (0.08 0.02 0.02) = 0.008% HN ALA 11 - HD3 PRO 52 14.87 +/- 1.80 0.278% * 0.3415% (0.03 0.02 0.02) = 0.004% HN LYS+ 117 - HB2 GLN 16 33.24 +/- 8.07 0.010% * 9.0277% (0.88 0.02 0.02) = 0.004% HN ASN 119 - HB2 GLN 16 38.12 +/- 8.95 0.003% * 9.8669% (0.96 0.02 0.02) = 0.001% HN LYS+ 120 - HB2 GLN 16 40.81 +/- 9.48 0.002% * 6.9146% (0.67 0.02 0.02) = 0.001% HN SER 41 - HD3 PRO 52 18.89 +/- 2.07 0.063% * 0.1455% (0.01 0.02 0.02) = 0.000% HN LYS+ 117 - HD3 PRO 52 34.02 +/- 6.94 0.005% * 0.7450% (0.07 0.02 0.02) = 0.000% HN ASN 119 - HD3 PRO 52 38.85 +/- 8.07 0.002% * 0.8143% (0.08 0.02 0.02) = 0.000% HN LYS+ 120 - HD3 PRO 52 41.53 +/- 8.58 0.002% * 0.5706% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.21 A, kept. Peak 2140 (7.33, 2.15, 31.04 ppm): 14 chemical-shift based assignments, quality = 0.214, support = 5.45, residual support = 288.7: O HN VAL 47 - HB VAL 47 2.78 +/- 0.56 70.842% * 38.4637% (0.25 3.59 30.43) = 61.928% kept HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 28.220% * 59.3540% (0.16 8.48 708.91) = 38.068% kept HZ2 TRP 51 - HD3 PRO 52 6.96 +/- 0.97 0.432% * 0.1394% (0.16 0.02 37.40) = 0.001% HE21 GLN 16 - HB VAL 47 12.87 +/- 3.05 0.119% * 0.2436% (0.28 0.02 0.02) = 0.001% QE PHE 34 - HB VAL 47 10.18 +/- 2.01 0.116% * 0.2424% (0.28 0.02 0.02) = 0.001% HZ2 TRP 51 - HB VAL 47 13.43 +/- 3.96 0.063% * 0.2424% (0.28 0.02 0.29) = 0.000% HZ PHE 34 - HB VAL 47 11.64 +/- 2.26 0.060% * 0.2424% (0.28 0.02 0.02) = 0.000% QD PHE 34 - HB VAL 47 10.89 +/- 1.95 0.040% * 0.2298% (0.26 0.02 0.02) = 0.000% QE PHE 34 - HD3 PRO 52 12.24 +/- 1.70 0.034% * 0.1394% (0.16 0.02 0.02) = 0.000% HZ PHE 34 - HD3 PRO 52 13.30 +/- 2.36 0.027% * 0.1394% (0.16 0.02 0.02) = 0.000% HN VAL 47 - HD3 PRO 52 11.91 +/- 1.18 0.026% * 0.1231% (0.14 0.02 0.14) = 0.000% QD PHE 34 - HD3 PRO 52 13.49 +/- 1.34 0.015% * 0.1321% (0.15 0.02 0.02) = 0.000% HN ARG+ 84 - HD3 PRO 52 14.76 +/- 1.32 0.005% * 0.1126% (0.13 0.02 0.02) = 0.000% HN ARG+ 84 - HB VAL 47 22.51 +/- 4.76 0.001% * 0.1958% (0.23 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 2141 (4.71, 1.72, 31.19 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2142 (4.69, 1.89, 31.14 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 2143 (4.26, 2.48, 31.16 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.11) kept Peak 2144 (2.21, 1.74, 31.32 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2145 (1.77, 1.76, 31.32 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 2146 (1.75, 1.88, 31.12 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 2147 (1.69, 1.48, 31.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2148 (1.52, 1.74, 31.23 ppm): 20 chemical-shift based assignments, quality = 0.0206, support = 5.11, residual support = 162.6: O T HG3 PRO 52 - HD3 PRO 52 2.51 +/- 0.28 53.220% * 44.7857% (0.02 10.00 3.89 13.08) = 65.280% kept T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 45.943% * 27.4646% (0.01 10.00 7.44 445.64) = 34.559% kept HG LEU 74 - HB2 GLN 16 6.68 +/- 0.93 0.283% * 19.7724% (0.07 1.00 2.87 101.50) = 0.153% T HG3 LYS+ 72 - HD3 PRO 52 9.47 +/- 2.33 0.152% * 1.1065% (0.06 10.00 0.02 0.02) = 0.005% HG3 PRO 52 - HB2 GLN 16 7.10 +/- 1.61 0.226% * 0.2244% (0.12 1.00 0.02 708.91) = 0.001% HB2 LYS+ 72 - HB2 GLN 16 11.19 +/- 2.39 0.036% * 0.4568% (0.24 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HD3 PRO 52 8.81 +/- 1.83 0.093% * 0.0912% (0.05 1.00 0.02 0.02) = 0.000% HG3 LYS+ 72 - HB2 GLN 16 12.10 +/- 2.91 0.015% * 0.5543% (0.30 1.00 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 GLN 16 12.27 +/- 2.53 0.009% * 0.6461% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 43 - HB2 GLN 16 16.65 +/- 4.48 0.007% * 0.7633% (0.41 1.00 0.02 0.02) = 0.000% QG2 VAL 80 - HD3 PRO 52 11.49 +/- 1.99 0.009% * 0.1290% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 9 - HB2 GLN 16 15.90 +/- 2.43 0.001% * 0.7909% (0.42 1.00 0.02 0.02) = 0.000% T HG LEU 9 - HD3 PRO 52 19.54 +/- 2.98 0.000% * 1.5789% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 43 - HD3 PRO 52 15.11 +/- 1.78 0.002% * 0.1524% (0.08 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB2 GLN 16 19.11 +/- 3.91 0.000% * 0.5220% (0.28 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - HB2 GLN 16 20.48 +/- 2.80 0.001% * 0.3618% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HB2 GLN 16 19.62 +/- 2.72 0.001% * 0.1413% (0.08 1.00 0.02 0.02) = 0.000% T QG2 THR 24 - HD3 PRO 52 21.29 +/- 2.63 0.000% * 0.2821% (0.02 10.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HD3 PRO 52 18.95 +/- 2.83 0.000% * 0.1042% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - HD3 PRO 52 22.24 +/- 2.26 0.000% * 0.0722% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 2149 (1.15, 1.72, 31.21 ppm): 18 chemical-shift based assignments, quality = 0.118, support = 7.17, residual support = 429.2: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 80.417% * 17.5256% (0.08 7.44 445.64) = 94.139% kept HG LEU 74 - HB2 GLN 16 6.68 +/- 0.93 0.854% * 77.6429% (0.93 2.87 101.50) = 4.430% kept HB2 LEU 74 - HD3 PRO 52 4.52 +/- 1.01 8.109% * 2.1482% (0.02 3.64 445.64) = 1.164% kept QG2 THR 96 - HD3 PRO 52 5.87 +/- 2.15 7.014% * 0.5215% (0.01 1.43 3.10) = 0.244% QG2 THR 96 - HB2 GLN 16 6.61 +/- 2.44 2.564% * 0.0838% (0.14 0.02 0.02) = 0.014% HB2 LEU 74 - HB2 GLN 16 7.03 +/- 1.70 0.772% * 0.1355% (0.23 0.02 101.50) = 0.007% HG3 LYS+ 32 - HB2 GLN 16 14.85 +/- 3.43 0.028% * 0.3076% (0.53 0.02 0.02) = 0.001% QB ALA 33 - HB2 GLN 16 15.05 +/- 2.91 0.014% * 0.2858% (0.49 0.02 0.02) = 0.000% QG2 THR 106 - HB2 GLN 16 13.29 +/- 2.58 0.013% * 0.1853% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 66 - HD3 PRO 52 8.52 +/- 1.32 0.158% * 0.0105% (0.02 0.02 0.17) = 0.000% HG3 PRO 59 - HB2 GLN 16 17.33 +/- 2.29 0.002% * 0.3732% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 66 - HB2 GLN 16 13.04 +/- 2.03 0.007% * 0.1209% (0.21 0.02 0.02) = 0.000% HG3 PRO 59 - HD3 PRO 52 13.24 +/- 1.97 0.015% * 0.0325% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 32 - HD3 PRO 52 15.29 +/- 2.78 0.011% * 0.0268% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB2 GLN 16 24.26 +/- 4.60 0.001% * 0.5139% (0.89 0.02 0.02) = 0.000% QG2 THR 106 - HD3 PRO 52 12.59 +/- 1.56 0.016% * 0.0162% (0.03 0.02 0.02) = 0.000% QB ALA 33 - HD3 PRO 52 15.02 +/- 2.50 0.005% * 0.0249% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 52 24.95 +/- 3.52 0.000% * 0.0448% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2150 (0.90, 2.48, 31.14 ppm): 34 chemical-shift based assignments, quality = 0.216, support = 4.57, residual support = 216.1: O QG1 VAL 40 - HB VAL 40 2.12 +/- 0.02 67.196% * 18.9051% (0.28 2.21 24.24) = 53.191% kept HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 30.979% * 35.1591% (0.15 7.44 445.64) = 45.606% kept HG13 ILE 68 - HD3 PRO 52 4.84 +/- 0.65 0.617% * 28.5932% (0.26 3.53 39.80) = 0.739% QG2 VAL 73 - HD3 PRO 52 6.01 +/- 1.54 1.005% * 10.9734% (0.12 2.92 23.93) = 0.462% QG1 VAL 47 - HB VAL 40 9.10 +/- 1.66 0.030% * 0.4551% (0.73 0.02 0.02) = 0.001% QD1 LEU 67 - HD3 PRO 52 8.15 +/- 1.08 0.042% * 0.1663% (0.27 0.02 1.32) = 0.000% QG2 VAL 105 - HD3 PRO 52 11.12 +/- 2.06 0.041% * 0.1674% (0.27 0.02 0.02) = 0.000% QG2 VAL 47 - HB VAL 40 10.02 +/- 1.77 0.018% * 0.1871% (0.30 0.02 0.02) = 0.000% QG1 VAL 47 - HD3 PRO 52 9.92 +/- 2.18 0.019% * 0.1678% (0.27 0.02 0.14) = 0.000% QG2 VAL 105 - HB VAL 40 23.10 +/- 4.80 0.005% * 0.4541% (0.73 0.02 0.02) = 0.000% QD1 LEU 67 - HB VAL 40 14.66 +/- 4.00 0.005% * 0.4511% (0.73 0.02 0.02) = 0.000% QG2 VAL 99 - HD3 PRO 52 8.75 +/- 1.18 0.020% * 0.0690% (0.11 0.02 0.02) = 0.000% QG2 VAL 47 - HD3 PRO 52 10.23 +/- 1.62 0.011% * 0.0690% (0.11 0.02 0.14) = 0.000% QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.005% * 0.0870% (0.14 0.02 0.02) = 0.000% QG1 VAL 80 - HD3 PRO 52 12.59 +/- 2.18 0.002% * 0.1282% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 120 - HB VAL 40 51.22 +/-17.15 0.001% * 0.2040% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD3 PRO 52 15.01 +/- 2.37 0.001% * 0.1619% (0.26 0.02 0.02) = 0.000% QG2 VAL 99 - HB VAL 40 20.48 +/- 4.84 0.001% * 0.1871% (0.30 0.02 0.02) = 0.000% QG1 VAL 122 - HB VAL 40 46.27 +/-14.58 0.000% * 0.2760% (0.44 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 40 19.96 +/- 3.23 0.000% * 0.2040% (0.33 0.02 0.02) = 0.000% HG13 ILE 68 - HB VAL 40 20.88 +/- 2.81 0.000% * 0.4392% (0.71 0.02 0.02) = 0.000% QG2 VAL 87 - HD3 PRO 52 18.28 +/- 1.93 0.000% * 0.1644% (0.27 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 40 28.58 +/- 5.68 0.000% * 0.4461% (0.72 0.02 0.02) = 0.000% QD1 ILE 100 - HB VAL 40 23.61 +/- 4.37 0.000% * 0.2360% (0.38 0.02 0.02) = 0.000% QG1 VAL 80 - HB VAL 40 26.03 +/- 4.46 0.000% * 0.3478% (0.56 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 40 21.61 +/- 2.67 0.000% * 0.2564% (0.41 0.02 0.02) = 0.000% QG1 VAL 40 - HD3 PRO 52 16.96 +/- 2.15 0.000% * 0.0630% (0.10 0.02 0.02) = 0.000% QG2 VAL 122 - HB VAL 40 46.11 +/-14.30 0.000% * 0.0797% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB VAL 40 31.27 +/- 4.80 0.000% * 0.4392% (0.71 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 40 50.91 +/-14.75 0.000% * 0.1871% (0.30 0.02 0.02) = 0.000% QG1 VAL 122 - HD3 PRO 52 39.86 +/- 8.66 0.000% * 0.1018% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 120 - HD3 PRO 52 43.42 +/-10.01 0.000% * 0.0752% (0.12 0.02 0.02) = 0.000% QG2 VAL 125 - HD3 PRO 52 44.80 +/-10.56 0.000% * 0.0690% (0.11 0.02 0.02) = 0.000% QG2 VAL 122 - HD3 PRO 52 39.66 +/- 8.80 0.000% * 0.0294% (0.05 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 2151 (0.73, 2.48, 31.15 ppm): 20 chemical-shift based assignments, quality = 0.51, support = 3.34, residual support = 60.6: O QG2 VAL 40 - HB VAL 40 2.11 +/- 0.02 65.314% * 51.9780% (0.56 2.96 24.24) = 88.811% kept HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 29.487% * 11.0670% (0.05 7.44 445.64) = 8.537% kept QD1 ILE 68 - HD3 PRO 52 4.81 +/- 1.25 3.778% * 24.8077% (0.26 3.03 39.80) = 2.452% kept QG2 ILE 101 - HD3 PRO 52 5.19 +/- 1.07 1.129% * 6.3591% (0.07 3.00 22.38) = 0.188% QG2 ILE 48 - HD3 PRO 52 6.71 +/- 1.52 0.196% * 2.4412% (0.09 0.84 1.15) = 0.012% HG3 LYS+ 66 - HD3 PRO 52 7.44 +/- 0.94 0.050% * 0.1607% (0.26 0.02 0.17) = 0.000% HG3 LYS+ 44 - HB VAL 40 8.37 +/- 1.23 0.031% * 0.1095% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 120 - HB VAL 40 50.80 +/-16.77 0.007% * 0.3808% (0.61 0.02 0.02) = 0.000% QD1 LEU 9 - HB VAL 40 24.38 +/- 7.58 0.001% * 0.4381% (0.70 0.02 0.02) = 0.000% QG2 ILE 48 - HB VAL 40 12.46 +/- 1.48 0.002% * 0.1498% (0.24 0.02 0.02) = 0.000% QD1 ILE 68 - HB VAL 40 17.47 +/- 3.00 0.000% * 0.4237% (0.68 0.02 0.02) = 0.000% QD2 LEU 9 - HB VAL 40 24.30 +/- 6.88 0.000% * 0.4237% (0.68 0.02 0.02) = 0.000% QD2 LEU 9 - HD3 PRO 52 16.32 +/- 2.94 0.001% * 0.1639% (0.26 0.02 0.02) = 0.000% QD1 LEU 9 - HD3 PRO 52 16.41 +/- 2.84 0.001% * 0.1695% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB VAL 40 18.89 +/- 2.98 0.000% * 0.4153% (0.66 0.02 0.02) = 0.000% HG3 LYS+ 44 - HD3 PRO 52 13.84 +/- 2.53 0.002% * 0.0424% (0.07 0.02 0.02) = 0.000% QG2 VAL 40 - HD3 PRO 52 16.97 +/- 2.49 0.000% * 0.1360% (0.22 0.02 0.02) = 0.000% QG2 ILE 101 - HB VAL 40 19.76 +/- 3.10 0.000% * 0.1095% (0.18 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 40 21.61 +/- 2.67 0.000% * 0.0769% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 120 - HD3 PRO 52 42.87 +/- 9.40 0.000% * 0.1473% (0.24 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 2153 (8.92, 1.90, 30.88 ppm): 16 chemical-shift based assignments, quality = 0.417, support = 3.98, residual support = 17.1: O HN GLN 102 - HB3 GLN 102 3.25 +/- 0.44 92.457% * 91.5717% (0.42 3.99 17.18) = 99.765% kept HN THR 96 - HD3 PRO 52 6.65 +/- 1.56 3.691% * 5.1354% (0.05 1.99 3.10) = 0.223% HN GLN 102 - HB3 GLU- 56 13.01 +/- 4.12 1.284% * 0.4398% (0.40 0.02 0.02) = 0.007% HN THR 96 - HB3 GLU- 56 14.31 +/- 3.90 0.691% * 0.3748% (0.34 0.02 0.02) = 0.003% HN THR 96 - HB3 GLN 16 8.89 +/- 2.12 0.722% * 0.0722% (0.07 0.02 0.02) = 0.001% HN GLN 102 - HB3 GLN 16 9.30 +/- 3.07 0.556% * 0.0848% (0.08 0.02 0.02) = 0.001% HN GLN 102 - HD3 PRO 52 8.99 +/- 0.95 0.452% * 0.0607% (0.06 0.02 0.02) = 0.000% HN PHE 21 - HB3 GLN 102 17.92 +/- 5.38 0.019% * 0.4943% (0.45 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 GLN 102 20.20 +/- 5.90 0.020% * 0.3277% (0.30 0.02 0.02) = 0.000% HN PHE 21 - HB3 GLN 16 13.35 +/- 2.16 0.056% * 0.0912% (0.08 0.02 0.02) = 0.000% HN THR 96 - HB3 GLN 102 15.22 +/- 1.62 0.012% * 0.3914% (0.36 0.02 0.02) = 0.000% HN PHE 21 - HB3 GLU- 56 21.03 +/- 3.85 0.003% * 0.4732% (0.43 0.02 0.02) = 0.000% HN PHE 21 - HD3 PRO 52 14.78 +/- 1.56 0.017% * 0.0653% (0.06 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 GLN 16 15.81 +/- 2.39 0.012% * 0.0605% (0.06 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 GLU- 56 23.39 +/- 3.98 0.001% * 0.3137% (0.29 0.02 0.02) = 0.000% HN ARG+ 22 - HD3 PRO 52 17.61 +/- 1.38 0.005% * 0.0433% (0.04 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2154 (8.78, 2.11, 30.80 ppm): 4 chemical-shift based assignments, quality = 0.142, support = 3.74, residual support = 15.0: HN THR 95 - HD3 PRO 52 5.64 +/- 1.59 57.526% * 58.4382% (0.15 4.03 20.01) = 66.163% kept HN SER 69 - HD3 PRO 52 5.87 +/- 0.70 41.617% * 41.3096% (0.13 3.17 5.25) = 33.835% kept HN VAL 62 - HD3 PRO 52 12.56 +/- 1.89 0.791% * 0.0992% (0.05 0.02 0.02) = 0.002% HN PHE 34 - HD3 PRO 52 17.08 +/- 1.27 0.067% * 0.1530% (0.08 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.01 A, kept. Peak 2155 (8.77, 1.98, 30.81 ppm): 12 chemical-shift based assignments, quality = 0.0902, support = 3.79, residual support = 15.9: HN THR 95 - HD3 PRO 52 5.64 +/- 1.59 55.621% * 59.5042% (0.10 4.03 20.01) = 72.377% kept HN SER 69 - HD3 PRO 52 5.87 +/- 0.70 37.118% * 33.9822% (0.07 3.17 5.25) = 27.584% kept HN THR 95 - HB2 HIS+ 14 12.02 +/- 3.26 5.312% * 0.2200% (0.07 0.02 0.02) = 0.026% HN VAL 62 - HD3 PRO 52 12.56 +/- 1.89 0.769% * 0.2288% (0.08 0.02 0.02) = 0.004% HN VAL 62 - HB3 GLU- 109 27.76 +/- 6.00 0.120% * 1.1547% (0.38 0.02 0.02) = 0.003% HN SER 69 - HB2 HIS+ 14 14.25 +/- 3.04 0.761% * 0.1597% (0.05 0.02 0.02) = 0.003% HN SER 69 - HB3 GLU- 109 21.50 +/- 3.65 0.037% * 1.0826% (0.36 0.02 0.02) = 0.001% HN PHE 34 - HB3 GLU- 109 28.53 +/- 7.91 0.024% * 1.4909% (0.49 0.02 0.02) = 0.001% HN THR 95 - HB3 GLU- 109 22.63 +/- 3.27 0.020% * 1.4909% (0.49 0.02 0.02) = 0.001% HN PHE 34 - HD3 PRO 52 17.08 +/- 1.27 0.063% * 0.2955% (0.10 0.02 0.02) = 0.000% HN PHE 34 - HB2 HIS+ 14 19.28 +/- 3.52 0.073% * 0.2200% (0.07 0.02 0.02) = 0.000% HN VAL 62 - HB2 HIS+ 14 20.59 +/- 3.50 0.082% * 0.1704% (0.06 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.04 A, kept. Peak 2157 (4.47, 1.90, 30.85 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 2159 (2.33, 2.11, 30.73 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.08) kept Peak 2160 (2.13, 2.33, 30.88 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.09) kept Peak 2161 (2.12, 2.12, 30.82 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 2162 (2.01, 2.11, 30.76 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2165 (1.67, 1.38, 30.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2166 (1.47, 1.67, 30.94 ppm): 16 chemical-shift based assignments, quality = 0.0183, support = 7.36, residual support = 439.9: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 97.348% * 24.8446% (0.02 10.00 7.44 445.64) = 98.700% kept T HG LEU 74 - HB2 GLU- 18 8.19 +/- 1.26 0.472% * 65.8575% (0.07 10.00 1.25 0.27) = 1.270% kept T HG LEU 74 - HB3 GLU- 18 9.00 +/- 1.29 0.225% * 1.0356% (0.07 10.00 0.02 0.27) = 0.010% QB ALA 70 - HB2 GLU- 18 10.36 +/- 3.68 0.514% * 0.2221% (0.16 1.00 0.02 0.02) = 0.005% HB3 LEU 67 - HB2 GLU- 18 12.14 +/- 3.57 0.239% * 0.3914% (0.28 1.00 0.02 0.02) = 0.004% T QB ALA 70 - HD3 PRO 52 8.90 +/- 1.36 0.152% * 0.5216% (0.04 10.00 0.02 0.02) = 0.003% QB ALA 70 - HB3 GLU- 18 10.94 +/- 3.62 0.329% * 0.2174% (0.15 1.00 0.02 0.02) = 0.003% HB3 LEU 67 - HB3 GLU- 18 12.65 +/- 3.64 0.162% * 0.3832% (0.27 1.00 0.02 0.02) = 0.003% HB3 LEU 67 - HD3 PRO 52 8.14 +/- 1.14 0.489% * 0.0919% (0.07 1.00 0.02 1.32) = 0.002% T HG LEU 90 - HB3 GLU- 18 18.73 +/- 4.57 0.018% * 0.6726% (0.05 10.00 0.02 0.02) = 0.001% T HG LEU 90 - HB2 GLU- 18 17.97 +/- 4.35 0.017% * 0.6871% (0.05 10.00 0.02 0.02) = 0.000% QB ALA 70 - HB3 ARG+ 22 16.83 +/- 4.64 0.014% * 0.4627% (0.33 1.00 0.02 0.02) = 0.000% T HG LEU 90 - HB3 ARG+ 22 25.47 +/- 7.16 0.003% * 1.4314% (0.10 10.00 0.02 0.02) = 0.000% T HG LEU 74 - HB3 ARG+ 22 19.00 +/- 1.97 0.002% * 2.2038% (0.16 10.00 0.02 0.02) = 0.000% T HG LEU 90 - HD3 PRO 52 15.00 +/- 2.54 0.013% * 0.1614% (0.01 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 ARG+ 22 21.18 +/- 3.92 0.002% * 0.8155% (0.58 1.00 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 2167 (1.24, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2168 (1.24, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2169 (0.90, 2.15, 31.04 ppm): 32 chemical-shift based assignments, quality = 0.205, support = 4.0, residual support = 136.2: O QG1 VAL 47 - HB VAL 47 2.12 +/- 0.02 38.409% * 27.2893% (0.31 2.44 30.43) = 48.755% kept HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 21.595% * 25.3963% (0.10 7.44 445.64) = 25.511% kept O QG2 VAL 47 - HB VAL 47 2.12 +/- 0.02 38.729% * 13.9454% (0.11 3.63 30.43) = 25.122% kept HG13 ILE 68 - HD3 PRO 52 4.84 +/- 0.65 0.365% * 20.9974% (0.17 3.53 39.80) = 0.356% QG2 VAL 73 - HD3 PRO 52 6.01 +/- 1.54 0.591% * 9.2076% (0.09 2.92 23.93) = 0.253% QD1 LEU 67 - HB VAL 47 8.44 +/- 2.61 0.169% * 0.2254% (0.32 0.02 0.02) = 0.002% QG2 VAL 99 - HB VAL 47 14.66 +/- 4.40 0.046% * 0.1097% (0.15 0.02 0.02) = 0.000% QD1 LEU 67 - HD3 PRO 52 8.15 +/- 1.08 0.023% * 0.1200% (0.17 0.02 1.32) = 0.000% QG2 VAL 105 - HD3 PRO 52 11.12 +/- 2.06 0.022% * 0.1176% (0.17 0.02 0.02) = 0.000% QG1 VAL 47 - HD3 PRO 52 9.92 +/- 2.18 0.012% * 0.1189% (0.17 0.02 0.14) = 0.000% QG2 VAL 99 - HD3 PRO 52 8.75 +/- 1.18 0.011% * 0.0584% (0.08 0.02 0.02) = 0.000% QG1 VAL 40 - HB VAL 47 10.07 +/- 2.05 0.009% * 0.0696% (0.10 0.02 0.02) = 0.000% HG13 ILE 68 - HB VAL 47 12.71 +/- 2.39 0.003% * 0.2234% (0.31 0.02 0.02) = 0.000% QG2 VAL 47 - HD3 PRO 52 10.23 +/- 1.62 0.006% * 0.0409% (0.06 0.02 0.14) = 0.000% QG2 VAL 73 - HB VAL 47 13.60 +/- 2.87 0.002% * 0.1186% (0.17 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 47 13.07 +/- 2.56 0.002% * 0.1283% (0.18 0.02 0.02) = 0.000% QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.003% * 0.0590% (0.08 0.02 0.02) = 0.000% QG1 VAL 80 - HD3 PRO 52 12.59 +/- 2.18 0.001% * 0.0824% (0.12 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 47 16.99 +/- 2.61 0.000% * 0.2210% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD3 PRO 52 15.01 +/- 2.37 0.001% * 0.1189% (0.17 0.02 0.02) = 0.000% QD1 ILE 100 - HB VAL 47 17.21 +/- 3.29 0.000% * 0.1109% (0.16 0.02 0.02) = 0.000% QG1 VAL 80 - HB VAL 47 19.54 +/- 4.18 0.000% * 0.1548% (0.22 0.02 0.02) = 0.000% QG2 VAL 87 - HD3 PRO 52 18.28 +/- 1.93 0.000% * 0.1197% (0.17 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 47 23.31 +/- 4.92 0.000% * 0.2249% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB VAL 47 23.07 +/- 3.72 0.000% * 0.2234% (0.31 0.02 0.02) = 0.000% QG1 VAL 40 - HD3 PRO 52 16.96 +/- 2.15 0.000% * 0.0370% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 120 - HB VAL 47 47.08 +/-14.08 0.000% * 0.1186% (0.17 0.02 0.02) = 0.000% QG1 VAL 122 - HB VAL 47 42.92 +/-12.01 0.000% * 0.1186% (0.17 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 47 47.38 +/-13.49 0.000% * 0.0769% (0.11 0.02 0.02) = 0.000% QG1 VAL 122 - HD3 PRO 52 39.86 +/- 8.66 0.000% * 0.0631% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 120 - HD3 PRO 52 43.42 +/-10.01 0.000% * 0.0631% (0.09 0.02 0.02) = 0.000% QG2 VAL 125 - HD3 PRO 52 44.80 +/-10.56 0.000% * 0.0409% (0.06 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 2170 (0.74, 2.15, 31.03 ppm): 20 chemical-shift based assignments, quality = 0.0577, support = 6.28, residual support = 335.4: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 74.688% * 18.4367% (0.03 7.44 445.64) = 73.187% kept QD1 ILE 68 - HD3 PRO 52 4.81 +/- 1.25 10.181% * 38.8362% (0.16 3.03 39.80) = 21.016% kept QG2 ILE 48 - HB VAL 47 5.20 +/- 1.01 1.937% * 27.1126% (0.08 4.23 8.63) = 2.792% kept QG2 ILE 101 - HD3 PRO 52 5.19 +/- 1.07 6.147% * 8.2600% (0.03 3.00 22.38) = 2.699% kept QG2 ILE 48 - HD3 PRO 52 6.71 +/- 1.52 1.497% * 3.2566% (0.05 0.84 1.15) = 0.259% HG3 LYS+ 44 - HB VAL 47 5.16 +/- 1.55 4.819% * 0.1422% (0.09 0.02 2.80) = 0.036% HG3 LYS+ 66 - HD3 PRO 52 7.44 +/- 0.94 0.376% * 0.2725% (0.17 0.02 0.17) = 0.005% QD1 ILE 68 - HB VAL 47 10.83 +/- 2.42 0.111% * 0.4254% (0.26 0.02 0.02) = 0.003% QG2 VAL 40 - HB VAL 47 10.07 +/- 2.18 0.114% * 0.3346% (0.20 0.02 0.02) = 0.002% HG3 LYS+ 66 - HB VAL 47 11.07 +/- 2.12 0.053% * 0.4517% (0.27 0.02 0.02) = 0.001% QD1 LEU 9 - HB VAL 47 20.34 +/- 5.80 0.007% * 0.4598% (0.28 0.02 0.02) = 0.000% QG2 ILE 101 - HB VAL 47 12.81 +/- 3.05 0.035% * 0.0912% (0.06 0.02 0.02) = 0.000% QD2 LEU 9 - HD3 PRO 52 16.32 +/- 2.94 0.005% * 0.2566% (0.16 0.02 0.02) = 0.000% QD1 LEU 9 - HD3 PRO 52 16.41 +/- 2.84 0.005% * 0.2774% (0.17 0.02 0.02) = 0.000% QD2 LEU 9 - HB VAL 47 20.42 +/- 5.22 0.003% * 0.4254% (0.26 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 47 13.07 +/- 2.56 0.011% * 0.0821% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 44 - HD3 PRO 52 13.84 +/- 2.53 0.008% * 0.0858% (0.05 0.02 0.02) = 0.000% QG2 VAL 40 - HD3 PRO 52 16.97 +/- 2.49 0.002% * 0.2018% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 120 - HB VAL 47 46.69 +/-13.48 0.000% * 0.3690% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 120 - HD3 PRO 52 42.87 +/- 9.40 0.000% * 0.2226% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2171 (0.11, 2.15, 31.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2172 (8.39, 2.01, 30.52 ppm): 9 chemical-shift based assignments, quality = 0.0661, support = 2.43, residual support = 7.8: HN LYS+ 108 - HB3 GLU- 107 3.61 +/- 0.95 96.751% * 83.8072% (0.07 2.43 7.81) = 99.938% kept HN ALA 103 - HB2 HIS+ 14 13.94 +/- 3.45 0.350% * 4.6332% (0.44 0.02 0.02) = 0.020% HN ALA 103 - HB3 GLU- 107 9.65 +/- 2.17 1.094% * 1.3873% (0.13 0.02 0.02) = 0.019% HN GLY 71 - HB2 HIS+ 14 16.11 +/- 3.66 0.175% * 5.0302% (0.48 0.02 0.02) = 0.011% HN GLY 71 - HD3 PRO 52 9.70 +/- 1.12 0.764% * 0.5613% (0.05 0.02 0.02) = 0.005% HN ALA 103 - HD3 PRO 52 9.02 +/- 0.99 0.774% * 0.5170% (0.05 0.02 20.60) = 0.005% HN LYS+ 108 - HB2 HIS+ 14 19.16 +/- 4.77 0.040% * 2.3008% (0.22 0.02 0.02) = 0.001% HN GLY 71 - HB3 GLU- 107 17.87 +/- 3.24 0.032% * 1.5062% (0.14 0.02 0.02) = 0.001% HN LYS+ 108 - HD3 PRO 52 17.01 +/- 1.86 0.020% * 0.2567% (0.02 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 2173 (8.29, 1.93, 30.53 ppm): 32 chemical-shift based assignments, quality = 0.0791, support = 2.18, residual support = 510.0: HN GLN 16 - HD3 PRO 52 7.97 +/- 1.15 12.640% * 37.3788% (0.02 3.02 708.91) = 71.946% kept HN HIS+ 8 - HB3 GLU- 109 22.63 +/-12.76 19.699% * 3.0709% (0.30 0.02 0.02) = 9.212% kept HN ASP- 28 - HB3 GLU- 109 24.55 +/- 9.06 8.515% * 3.1052% (0.30 0.02 0.02) = 4.027% kept HN ASP- 28 - HB3 GLN 102 20.78 +/- 6.49 4.738% * 2.6416% (0.26 0.02 0.02) = 1.906% kept HN LEU 9 - HB3 GLN 102 19.21 +/- 6.73 4.785% * 2.4603% (0.24 0.02 0.02) = 1.793% kept HN HIS+ 8 - HB3 GLN 102 20.09 +/- 7.10 4.224% * 2.6125% (0.26 0.02 0.02) = 1.681% kept HN ALA 91 - HB3 GLU- 56 16.49 +/- 6.09 11.494% * 0.9466% (0.09 0.02 0.02) = 1.657% kept HN ASN 89 - HB3 GLU- 109 27.62 +/- 7.95 4.693% * 2.2750% (0.22 0.02 0.02) = 1.626% kept HN GLN 16 - HB3 GLN 102 11.71 +/- 3.71 13.524% * 0.6646% (0.07 0.02 0.02) = 1.369% kept HN VAL 99 - HD3 PRO 52 8.88 +/- 1.18 6.830% * 1.1962% (0.03 0.09 0.02) = 1.244% kept HN VAL 99 - HB3 GLN 102 11.32 +/- 0.61 0.910% * 8.7875% (0.07 0.24 0.02) = 1.218% kept HN ALA 91 - HD3 PRO 52 12.92 +/- 1.85 0.586% * 12.5152% (0.08 0.31 0.02) = 1.117% kept HN LEU 9 - HB3 GLU- 109 22.13 +/-11.12 1.255% * 2.8921% (0.28 0.02 0.02) = 0.553% HN HIS+ 7 - HB3 GLU- 109 23.55 +/-12.23 1.771% * 1.0687% (0.10 0.02 0.02) = 0.288% HN GLN 16 - HB3 GLU- 56 15.44 +/- 3.64 1.610% * 0.2948% (0.03 0.02 0.02) = 0.072% HN VAL 99 - HB3 GLU- 56 15.75 +/- 3.30 1.149% * 0.3287% (0.03 0.02 0.02) = 0.058% HN ASN 89 - HB3 GLU- 56 21.28 +/- 6.21 0.435% * 0.8584% (0.08 0.02 0.02) = 0.057% HN VAL 99 - HB3 GLU- 109 18.64 +/- 4.57 0.329% * 0.8711% (0.09 0.02 0.02) = 0.044% HN HIS+ 7 - HB3 GLN 102 21.69 +/- 7.12 0.240% * 0.9091% (0.09 0.02 0.02) = 0.033% HN ALA 91 - HB3 GLU- 109 25.32 +/- 5.64 0.064% * 2.5087% (0.25 0.02 0.02) = 0.024% HN ALA 91 - HB3 GLN 102 20.47 +/- 3.04 0.038% * 2.1342% (0.21 0.02 0.02) = 0.012% HN LEU 9 - HD3 PRO 52 18.88 +/- 2.70 0.078% * 0.9177% (0.09 0.02 0.02) = 0.011% HN GLN 16 - HB3 GLU- 109 19.94 +/- 3.82 0.083% * 0.7812% (0.08 0.02 0.02) = 0.010% HN HIS+ 8 - HD3 PRO 52 19.97 +/- 3.05 0.058% * 0.9744% (0.10 0.02 0.02) = 0.009% HN LEU 9 - HB3 GLU- 56 24.47 +/- 4.95 0.043% * 1.0913% (0.11 0.02 0.02) = 0.007% HN ASP- 28 - HD3 PRO 52 18.88 +/- 2.84 0.047% * 0.9853% (0.10 0.02 0.02) = 0.007% HN ASN 89 - HD3 PRO 52 17.92 +/- 1.90 0.059% * 0.7219% (0.07 0.02 0.02) = 0.006% HN ASN 89 - HB3 GLN 102 24.56 +/- 3.79 0.015% * 1.9354% (0.19 0.02 0.02) = 0.005% HN ASP- 28 - HB3 GLU- 56 24.67 +/- 4.61 0.021% * 1.1717% (0.11 0.02 0.02) = 0.004% HN HIS+ 8 - HB3 GLU- 56 25.12 +/- 4.75 0.020% * 1.1587% (0.11 0.02 0.02) = 0.003% HN HIS+ 7 - HD3 PRO 52 21.58 +/- 2.88 0.036% * 0.3391% (0.03 0.02 0.02) = 0.002% HN HIS+ 7 - HB3 GLU- 56 26.67 +/- 4.88 0.012% * 0.4032% (0.04 0.02 0.02) = 0.001% Distance limit 5.13 A violated in 1 structures by 0.15 A, kept. Peak 2174 (7.03, 3.07, 30.40 ppm): 3 chemical-shift based assignments, quality = 0.0938, support = 8.48, residual support = 708.9: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 99.352% * 99.0976% (0.09 8.48 708.91) = 99.998% kept QD TYR 83 - HD3 PRO 52 10.12 +/- 1.71 0.572% * 0.2487% (0.10 0.02 0.02) = 0.001% QE PHE 21 - HD3 PRO 52 14.02 +/- 1.92 0.076% * 0.6538% (0.26 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2175 (6.98, 3.03, 30.53 ppm): 2 chemical-shift based assignments, quality = 0.0688, support = 8.48, residual support = 708.9: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 99.957% * 99.3695% (0.07 8.48 708.91) = 100.000% kept HD22 ASN 57 - HD3 PRO 52 15.00 +/- 2.00 0.043% * 0.6305% (0.19 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 2176 (4.75, 3.20, 30.39 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2177 (4.75, 3.06, 30.41 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2178 (4.58, 3.03, 30.52 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 2179 (4.27, 2.11, 30.73 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 2181 (4.23, 1.91, 30.50 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2188 (3.20, 3.20, 30.42 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.30) kept Peak 2196 (3.02, 3.02, 30.54 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.30) kept Peak 2211 (2.24, 2.01, 30.52 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 2212 (2.22, 1.92, 30.53 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2222 (1.97, 2.01, 30.52 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2225 (1.93, 1.91, 30.52 ppm): 2 diagonal assignments: HB3 GLN 102 - HB3 GLN 102 (0.20) kept HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 2244 (9.08, 1.90, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.0646, support = 4.1, residual support = 10.5: HN GLU- 54 - HD3 PRO 52 5.34 +/- 0.88 81.956% * 94.2937% (0.06 4.12 10.53) = 99.431% kept HN LYS+ 66 - HD3 LYS+ 63 8.30 +/- 1.60 15.371% * 2.7095% (0.38 0.02 0.02) = 0.536% HN GLU- 54 - HD3 LYS+ 63 14.45 +/- 2.98 0.629% * 2.5012% (0.36 0.02 0.02) = 0.020% HN LYS+ 66 - HD3 PRO 52 10.48 +/- 1.05 2.044% * 0.4956% (0.07 0.02 0.17) = 0.013% Distance limit 5.50 A violated in 2 structures by 0.23 A, kept. Peak 2245 (8.44, 1.90, 30.28 ppm): 24 chemical-shift based assignments, quality = 0.0676, support = 4.71, residual support = 62.0: HN ARG+ 53 - HD3 PRO 52 3.40 +/- 0.84 38.648% * 38.4581% (0.07 5.74 48.36) = 57.103% kept O HN GLU- 75 - HB2 GLU- 75 3.13 +/- 0.60 50.255% * 18.0430% (0.06 3.26 17.23) = 34.836% kept HN LEU 74 - HD3 PRO 52 4.94 +/- 0.85 6.804% * 24.2526% (0.07 3.92 445.64) = 6.339% kept HN LEU 74 - HB2 GLU- 75 5.54 +/- 0.74 2.966% * 15.0540% (0.06 2.84 5.31) = 1.715% kept HN GLU- 75 - HD3 PRO 52 6.76 +/- 0.75 0.724% * 0.1291% (0.07 0.02 0.88) = 0.004% HN HIS+ 14 - HD3 PRO 52 8.97 +/- 0.89 0.146% * 0.0938% (0.05 0.02 0.02) = 0.001% HN HIS+ 14 - HB2 GLU- 75 11.63 +/- 3.26 0.133% * 0.0803% (0.04 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 GLU- 75 10.15 +/- 1.85 0.086% * 0.1148% (0.06 0.02 0.02) = 0.000% HN GLU- 107 - HB2 GLU- 75 13.07 +/- 4.65 0.206% * 0.0368% (0.02 0.02 0.02) = 0.000% HN ARG+ 53 - HD3 LYS+ 63 15.44 +/- 2.58 0.013% * 0.5355% (0.29 0.02 0.02) = 0.000% HN GLU- 75 - HD3 LYS+ 63 19.70 +/- 3.41 0.004% * 0.5157% (0.28 0.02 0.02) = 0.000% HN LEU 74 - HD3 LYS+ 63 18.23 +/- 2.97 0.003% * 0.4943% (0.27 0.02 0.02) = 0.000% HN HIS+ 14 - HD3 LYS+ 63 21.11 +/- 3.47 0.002% * 0.3744% (0.20 0.02 0.02) = 0.000% HN GLU- 107 - HD3 PRO 52 14.61 +/- 1.38 0.006% * 0.0430% (0.02 0.02 0.02) = 0.000% HN LYS+ 113 - HD3 LYS+ 63 35.13 +/- 7.42 0.001% * 0.2538% (0.14 0.02 0.02) = 0.000% HN CYS 123 - HD3 LYS+ 63 54.89 +/-14.86 0.000% * 0.5157% (0.28 0.02 0.02) = 0.000% HN GLU- 107 - HD3 LYS+ 63 25.00 +/- 4.98 0.000% * 0.1716% (0.09 0.02 0.02) = 0.000% HN HIS+ 6 - HB2 GLU- 75 24.32 +/- 5.88 0.001% * 0.0696% (0.04 0.02 0.02) = 0.000% HN HIS+ 6 - HD3 LYS+ 63 30.85 +/- 6.47 0.000% * 0.3248% (0.18 0.02 0.02) = 0.000% HN LYS+ 113 - HB2 GLU- 75 24.66 +/- 5.25 0.001% * 0.0544% (0.03 0.02 0.02) = 0.000% HN LYS+ 113 - HD3 PRO 52 25.79 +/- 4.76 0.000% * 0.0636% (0.03 0.02 0.02) = 0.000% HN HIS+ 6 - HD3 PRO 52 23.48 +/- 3.01 0.000% * 0.0813% (0.04 0.02 0.02) = 0.000% HN CYS 123 - HD3 PRO 52 47.85 +/-10.86 0.000% * 0.1291% (0.07 0.02 0.02) = 0.000% HN CYS 123 - HB2 GLU- 75 46.80 +/-10.12 0.000% * 0.1105% (0.06 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 2263 (1.39, 1.41, 29.99 ppm): 1 diagonal assignment: HD3 LYS+ 20 - HD3 LYS+ 20 (0.77) kept Peak 2264 (1.40, 1.38, 29.95 ppm): 1 diagonal assignment: HD3 LYS+ 20 - HD3 LYS+ 20 (0.85) kept Peak 2265 (1.11, 1.58, 30.00 ppm): 7 chemical-shift based assignments, quality = 0.0361, support = 7.14, residual support = 423.7: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 89.797% * 57.1361% (0.04 10.00 7.44 445.64) = 95.039% kept T QG2 THR 96 - HD3 PRO 52 5.87 +/- 2.15 7.444% * 32.7568% (0.03 10.00 1.43 3.10) = 4.517% kept T QG2 THR 95 - HD3 PRO 52 6.68 +/- 1.62 2.708% * 8.8447% (0.01 10.00 3.48 20.01) = 0.444% T QG2 THR 61 - HD3 PRO 52 11.69 +/- 1.87 0.022% * 0.5423% (0.03 10.00 0.02 0.02) = 0.000% T QG2 THR 79 - HD3 PRO 52 13.39 +/- 1.55 0.010% * 0.3477% (0.02 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 32 - HD3 PRO 52 15.29 +/- 2.78 0.013% * 0.1769% (0.01 10.00 0.02 0.02) = 0.000% T QB ALA 33 - HD3 PRO 52 15.02 +/- 2.50 0.006% * 0.1955% (0.01 10.00 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 2266 (1.04, 1.41, 29.98 ppm): 4 chemical-shift based assignments, quality = 0.556, support = 0.02, residual support = 0.02: HG LEU 74 - HD3 LYS+ 20 13.10 +/- 2.85 58.140% * 18.1384% (0.67 1.00 0.02 0.02) = 71.655% kept HG13 ILE 100 - HD3 LYS+ 20 16.09 +/- 4.40 26.301% * 8.1251% (0.30 1.00 0.02 0.02) = 14.520% kept T HG LEU 74 - HD3 LYS+ 113 27.47 +/- 5.32 2.289% * 70.5751% (0.26 10.00 0.02 0.02) = 10.974% kept HG13 ILE 100 - HD3 LYS+ 113 22.55 +/- 6.41 13.271% * 3.1614% (0.12 1.00 0.02 0.02) = 2.851% kept Distance limit 5.24 A violated in 20 structures by 5.65 A, eliminated. Peak unassigned. Peak 2267 (1.04, 1.40, 29.97 ppm): 4 chemical-shift based assignments, quality = 0.777, support = 0.02, residual support = 0.02: HG LEU 74 - HD3 LYS+ 20 13.10 +/- 2.85 58.140% * 35.2898% (0.90 1.00 0.02 0.02) = 79.917% kept HG13 ILE 100 - HD3 LYS+ 20 16.09 +/- 4.40 26.301% * 14.4032% (0.37 1.00 0.02 0.02) = 14.755% kept T HG LEU 74 - HD3 LYS+ 113 27.47 +/- 5.32 2.289% * 48.3343% (0.12 10.00 0.02 0.02) = 4.309% kept HG13 ILE 100 - HD3 LYS+ 113 22.55 +/- 6.41 13.271% * 1.9727% (0.05 1.00 0.02 0.02) = 1.020% kept Distance limit 5.26 A violated in 20 structures by 5.63 A, eliminated. Peak unassigned. Peak 2268 (0.92, 1.58, 30.00 ppm): 18 chemical-shift based assignments, quality = 0.0228, support = 6.96, residual support = 389.5: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 76.122% * 34.6609% (0.02 7.44 445.64) = 86.243% kept QD1 LEU 17 - HD3 PRO 52 4.02 +/- 0.73 13.608% * 19.4417% (0.02 4.51 42.31) = 8.647% kept QG2 VAL 73 - HD3 PRO 52 6.01 +/- 1.54 3.942% * 22.0007% (0.04 2.92 23.93) = 2.835% kept HG13 ILE 68 - HD3 PRO 52 4.84 +/- 0.65 3.351% * 18.4569% (0.03 3.53 39.80) = 2.022% kept HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 1.722% * 4.4382% (0.01 3.33 39.80) = 0.250% QD1 LEU 67 - HD3 PRO 52 8.15 +/- 1.08 0.355% * 0.0923% (0.02 0.02 1.32) = 0.001% QG2 VAL 105 - HD3 PRO 52 11.12 +/- 2.06 0.291% * 0.0741% (0.02 0.02 0.02) = 0.001% QG2 VAL 99 - HD3 PRO 52 8.75 +/- 1.18 0.122% * 0.1491% (0.04 0.02 0.02) = 0.001% QG1 VAL 105 - HD3 PRO 52 10.18 +/- 1.92 0.174% * 0.0800% (0.02 0.02 0.02) = 0.000% QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.180% * 0.0339% (0.01 0.02 0.02) = 0.000% QG1 VAL 47 - HD3 PRO 52 9.92 +/- 2.18 0.073% * 0.0800% (0.02 0.02 0.14) = 0.000% QD1 ILE 100 - HD3 PRO 52 11.22 +/- 1.22 0.030% * 0.0473% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 78 - HD3 PRO 52 15.01 +/- 2.37 0.006% * 0.1045% (0.03 0.02 0.02) = 0.000% QG1 VAL 80 - HD3 PRO 52 12.59 +/- 2.18 0.012% * 0.0266% (0.01 0.02 0.02) = 0.000% QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.008% * 0.0266% (0.01 0.02 0.02) = 0.000% QG2 VAL 87 - HD3 PRO 52 18.28 +/- 1.93 0.002% * 0.0984% (0.02 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 PRO 52 17.23 +/- 2.35 0.003% * 0.0379% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 120 - HD3 PRO 52 43.42 +/-10.01 0.000% * 0.1508% (0.04 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 2270 (8.99, 4.31, 70.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2271 (7.22, 3.70, 29.45 ppm): 9 chemical-shift based assignments, quality = 0.122, support = 6.97, residual support = 581.4: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 46.223% * 42.7987% (0.12 8.48 708.91) = 68.810% kept HE21 GLN 16 - HD2 PRO 52 4.23 +/- 1.15 22.906% * 15.3236% (0.13 2.81 708.91) = 12.209% kept HN TRP 51 - HD2 PRO 52 4.44 +/- 0.39 19.772% * 15.3404% (0.12 3.11 37.40) = 10.550% kept HN TRP 51 - HD3 PRO 52 4.85 +/- 0.17 9.625% * 25.1775% (0.11 5.51 37.40) = 8.429% kept HH2 TRP 51 - HD2 PRO 52 8.62 +/- 1.62 0.939% * 0.0358% (0.04 0.02 37.40) = 0.001% HH2 TRP 51 - HD3 PRO 52 8.21 +/- 1.09 0.530% * 0.0332% (0.04 0.02 37.40) = 0.001% HE21 GLN 16 - HB2 HIS+ 4 21.77 +/- 3.23 0.002% * 0.5781% (0.70 0.02 0.02) = 0.000% HN TRP 51 - HB2 HIS+ 4 24.87 +/- 3.73 0.001% * 0.5229% (0.63 0.02 0.02) = 0.000% HH2 TRP 51 - HB2 HIS+ 4 24.51 +/- 5.83 0.003% * 0.1898% (0.23 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 2272 (7.21, 3.03, 29.45 ppm): 6 chemical-shift based assignments, quality = 0.772, support = 4.61, residual support = 103.3: O HN TRP 51 - HB2 TRP 51 2.68 +/- 0.54 66.774% * 49.6389% (0.86 4.31 39.61) = 85.762% kept HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 23.307% * 16.1944% (0.14 8.48 708.91) = 9.766% kept HE21 GLN 16 - HB2 TRP 51 5.47 +/- 1.74 7.123% * 19.6113% (0.63 2.32 3.66) = 3.614% kept HN TRP 51 - HD3 PRO 52 4.85 +/- 0.17 2.304% * 14.3610% (0.19 5.51 37.40) = 0.856% HH2 TRP 51 - HB2 TRP 51 6.61 +/- 0.27 0.381% * 0.1585% (0.59 0.02 39.61) = 0.002% HH2 TRP 51 - HD3 PRO 52 8.21 +/- 1.09 0.112% * 0.0359% (0.13 0.02 37.40) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 2273 (3.70, 3.70, 29.47 ppm): 3 diagonal assignments: HB2 HIS+ 4 - HB2 HIS+ 4 (0.97) kept HD3 PRO 52 - HD3 PRO 52 (0.13) kept HD2 PRO 52 - HD2 PRO 52 (0.08) kept Peak 2274 (3.70, 3.04, 29.47 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.16) kept Peak 2275 (3.04, 3.70, 29.49 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.16) kept Peak 2276 (2.89, 1.57, 29.33 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 2281 (8.79, 4.00, 70.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2282 (8.36, 1.73, 29.27 ppm): 10 chemical-shift based assignments, quality = 0.409, support = 2.81, residual support = 18.8: O HN GLU- 50 - HB3 GLU- 50 3.73 +/- 0.40 87.733% * 91.3205% (0.41 2.82 18.89) = 99.683% kept HN GLU- 50 - HD3 PRO 52 5.97 +/- 0.42 6.458% * 3.0037% (0.02 2.43 4.42) = 0.241% HN ALA 103 - HB3 GLU- 50 12.07 +/- 3.40 4.455% * 1.2623% (0.80 0.02 0.02) = 0.070% HN GLY 71 - HB3 GLU- 50 12.76 +/- 2.89 0.269% * 1.2047% (0.76 0.02 0.02) = 0.004% HN LYS+ 108 - HB3 GLU- 50 19.81 +/- 3.82 0.022% * 1.5452% (0.98 0.02 0.02) = 0.000% HN GLU- 109 - HB3 GLU- 50 21.47 +/- 4.57 0.020% * 1.4552% (0.92 0.02 0.02) = 0.000% HN ALA 103 - HD3 PRO 52 9.02 +/- 0.99 0.560% * 0.0481% (0.03 0.02 20.60) = 0.000% HN GLY 71 - HD3 PRO 52 9.70 +/- 1.12 0.460% * 0.0459% (0.03 0.02 0.02) = 0.000% HN LYS+ 108 - HD3 PRO 52 17.01 +/- 1.86 0.015% * 0.0589% (0.04 0.02 0.02) = 0.000% HN GLU- 109 - HD3 PRO 52 18.83 +/- 2.64 0.008% * 0.0555% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2283 (8.23, 2.04, 29.25 ppm): 12 chemical-shift based assignments, quality = 0.0581, support = 2.55, residual support = 36.8: HN VAL 94 - HD3 PRO 52 5.54 +/- 1.30 73.199% * 37.8055% (0.06 2.69 43.15) = 85.099% kept HN LEU 67 - HD3 PRO 52 7.67 +/- 0.81 12.817% * 22.1660% (0.05 1.99 1.32) = 8.737% kept HN VAL 105 - HD3 PRO 52 10.38 +/- 1.80 5.510% * 19.0684% (0.06 1.41 0.02) = 3.231% kept HN SER 49 - HD3 PRO 52 8.97 +/- 0.73 4.853% * 19.5130% (0.06 1.31 0.02) = 2.912% kept HN GLY 58 - HD3 PRO 52 11.05 +/- 1.01 1.357% * 0.2592% (0.05 0.02 0.02) = 0.011% HN GLU- 45 - HD3 PRO 52 13.48 +/- 1.50 0.480% * 0.1963% (0.04 0.02 0.02) = 0.003% HN GLU- 12 - HD3 PRO 52 13.29 +/- 1.30 0.448% * 0.1832% (0.04 0.02 0.02) = 0.003% HN ALA 11 - HD3 PRO 52 14.87 +/- 1.80 0.250% * 0.2223% (0.05 0.02 0.02) = 0.002% HN THR 106 - HD3 PRO 52 12.99 +/- 1.88 0.872% * 0.0567% (0.01 0.02 0.02) = 0.002% HN LYS+ 81 - HD3 PRO 52 15.36 +/- 1.48 0.207% * 0.2223% (0.05 0.02 0.02) = 0.001% HN MET 118 - HD3 PRO 52 36.66 +/- 7.22 0.002% * 0.2350% (0.05 0.02 0.02) = 0.000% HN LYS+ 117 - HD3 PRO 52 34.02 +/- 6.94 0.004% * 0.0721% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.08 A, kept. Peak 2284 (7.32, 1.46, 29.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2285 (4.47, 2.39, 29.25 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 2286 (4.46, 1.75, 29.23 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2287 (4.41, 4.00, 70.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2288 (4.36, 3.70, 29.35 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2289 (4.28, 1.65, 29.22 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2290 (4.00, 4.00, 70.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2295 (3.29, 3.28, 29.28 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.18) kept Peak 2299 (3.13, 1.81, 29.24 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2300 (3.10, 3.28, 29.30 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.18) kept Peak 2304 (2.97, 1.66, 29.27 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 2306 (2.91, 2.91, 29.24 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.16) kept Peak 2315 (2.44, 2.23, 29.30 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.06) kept Peak 2316 (2.45, 2.04, 29.30 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2317 (2.38, 2.39, 29.25 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.07) kept Peak 2320 (2.22, 2.23, 29.34 ppm): 2 diagonal assignments: HB2 GLU- 50 - HB2 GLU- 50 (0.75) kept HD3 PRO 52 - HD3 PRO 52 (0.05) kept Peak 2325 (2.05, 2.23, 29.30 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 2337 (1.82, 1.81, 29.24 ppm): 2 diagonal assignments: HD3 LYS+ 72 - HD3 LYS+ 72 (0.32) kept HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2340 (1.75, 2.38, 29.24 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 2356 (1.67, 1.67, 29.25 ppm): 2 diagonal assignments: HB3 MET 126 - HB3 MET 126 (0.87) kept HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2387 (1.51, 1.81, 29.24 ppm): 20 chemical-shift based assignments, quality = 0.202, support = 3.57, residual support = 62.5: O T HG3 PRO 52 - HD3 PRO 52 2.51 +/- 0.28 28.513% * 22.4093% (0.03 10.00 3.89 13.08) = 31.928% kept O HG3 LYS+ 72 - HD3 LYS+ 72 2.77 +/- 0.24 16.811% * 36.8577% (0.34 1.00 2.77 19.88) = 30.961% kept O HB2 LYS+ 72 - HD3 LYS+ 72 2.98 +/- 0.57 16.413% * 32.4058% (0.32 1.00 2.59 19.88) = 26.579% kept T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 32.619% * 6.4526% (0.01 10.00 7.44 445.64) = 10.518% kept QB ALA 70 - HD3 LYS+ 72 6.62 +/- 2.24 5.217% * 0.0418% (0.05 1.00 0.02 0.31) = 0.011% T HG3 LYS+ 72 - HD3 PRO 52 9.47 +/- 2.33 0.102% * 0.3395% (0.04 10.00 0.02 0.02) = 0.002% HG3 PRO 52 - HD3 LYS+ 72 9.18 +/- 2.22 0.071% * 0.1755% (0.23 1.00 0.02 0.02) = 0.001% QG2 VAL 80 - HD3 LYS+ 72 10.88 +/- 3.29 0.061% * 0.1115% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 74 - HD3 LYS+ 72 8.40 +/- 1.71 0.088% * 0.0505% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 72 - HD3 PRO 52 8.81 +/- 1.83 0.065% * 0.0320% (0.04 1.00 0.02 0.02) = 0.000% T QB ALA 70 - HD3 PRO 52 8.90 +/- 1.36 0.032% * 0.0534% (0.01 10.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HD3 LYS+ 72 19.49 +/- 4.50 0.000% * 0.2618% (0.34 1.00 0.02 0.02) = 0.000% QG2 VAL 80 - HD3 PRO 52 11.49 +/- 1.99 0.005% * 0.0142% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 43 - HD3 LYS+ 72 20.55 +/- 3.64 0.000% * 0.2566% (0.33 1.00 0.02 0.02) = 0.000% T HG LEU 9 - HD3 PRO 52 19.54 +/- 2.98 0.000% * 0.2380% (0.03 10.00 0.02 0.02) = 0.000% HG LEU 43 - HD3 PRO 52 15.11 +/- 1.78 0.001% * 0.0328% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 9 - HD3 LYS+ 72 21.61 +/- 4.17 0.000% * 0.1863% (0.24 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - HD3 LYS+ 72 25.16 +/- 5.26 0.000% * 0.0418% (0.05 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HD3 PRO 52 18.95 +/- 2.83 0.000% * 0.0334% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - HD3 PRO 52 22.24 +/- 2.26 0.000% * 0.0053% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2391 (1.46, 1.67, 29.25 ppm): 14 chemical-shift based assignments, quality = 0.00967, support = 7.44, residual support = 445.6: T HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 98.863% * 49.9325% (0.01 10.00 7.44 445.64) = 99.997% kept HB3 LEU 67 - HD3 PRO 52 8.14 +/- 1.14 0.501% * 0.1237% (0.02 1.00 0.02 1.32) = 0.001% T QB ALA 70 - HD3 PRO 52 8.90 +/- 1.36 0.159% * 0.3371% (0.01 10.00 0.02 0.02) = 0.001% HG3 LYS+ 55 - HD3 PRO 52 8.52 +/- 1.42 0.456% * 0.0425% (0.01 1.00 0.02 0.02) = 0.000% T HG LEU 90 - HD3 PRO 52 15.00 +/- 2.54 0.013% * 0.8963% (0.02 10.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HD3 PRO 52 15.60 +/- 1.90 0.008% * 0.0764% (0.01 1.00 0.02 0.02) = 0.000% T HG LEU 90 - HB3 MET 126 61.34 +/-13.69 0.000% * 25.4518% (0.49 10.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 MET 126 36.72 +/- 4.97 0.000% * 1.0770% (0.21 1.00 0.02 0.02) = 0.000% T HG LEU 74 - HB3 MET 126 56.93 +/-10.88 0.000% * 14.1794% (0.27 10.00 0.02 0.02) = 0.000% QB ALA 70 - HB3 MET 126 49.43 +/-10.23 0.000% * 0.9574% (0.19 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 MET 126 60.95 +/-13.58 0.000% * 3.5128% (0.68 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 MET 126 61.77 +/-15.95 0.000% * 2.1689% (0.42 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HD3 PRO 52 28.09 +/- 5.88 0.000% * 0.0379% (0.01 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 MET 126 55.55 +/-12.45 0.000% * 1.2063% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 6 structures by 0.32 A, kept. Peak 2403 (1.09, 4.00, 70.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2407 (0.95, 2.39, 29.27 ppm): 8 chemical-shift based assignments, quality = 0.0796, support = 7.21, residual support = 415.5: HG LEU 74 - HD3 PRO 52 2.64 +/- 0.62 81.720% * 52.4584% (0.08 7.44 445.64) = 92.529% kept QD1 LEU 17 - HD3 PRO 52 4.02 +/- 0.73 15.818% * 18.2968% (0.05 4.51 42.31) = 6.247% kept HG12 ILE 68 - HD3 PRO 52 5.49 +/- 1.03 1.989% * 28.4902% (0.10 3.33 39.80) = 1.223% kept QG2 VAL 62 - HD3 PRO 52 9.56 +/- 1.93 0.193% * 0.1579% (0.09 0.02 0.02) = 0.001% QG1 VAL 105 - HD3 PRO 52 10.18 +/- 1.92 0.265% * 0.0884% (0.05 0.02 0.02) = 0.001% QG2 ILE 29 - HD3 PRO 52 14.25 +/- 1.73 0.009% * 0.1710% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 PRO 52 15.99 +/- 1.62 0.003% * 0.1865% (0.11 0.02 0.02) = 0.000% HG12 ILE 29 - HD3 PRO 52 17.23 +/- 2.35 0.003% * 0.1507% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2410 (0.91, 4.00, 70.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2414 (0.68, 4.00, 70.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2416 (0.70, 0.39, 29.23 ppm): 24 chemical-shift based assignments, quality = 0.721, support = 5.35, residual support = 97.3: O QG2 ILE 48 - HG12 ILE 48 2.65 +/- 0.36 61.343% * 50.4864% (0.78 5.01 97.30) = 66.869% kept O QG2 ILE 48 - HG13 ILE 48 3.00 +/- 0.31 32.757% * 46.8122% (0.60 6.03 97.30) = 33.109% kept HG LEU 67 - HG13 ILE 48 6.78 +/- 2.82 2.425% * 0.1728% (0.67 0.02 11.97) = 0.009% HG LEU 67 - HG12 ILE 48 6.90 +/- 2.58 0.977% * 0.2240% (0.87 0.02 11.97) = 0.005% HG2 PRO 59 - HG12 ILE 48 9.76 +/- 4.32 0.752% * 0.2276% (0.88 0.02 0.02) = 0.004% HG2 PRO 59 - HG13 ILE 48 10.51 +/- 4.19 0.328% * 0.1755% (0.68 0.02 0.02) = 0.001% QG2 VAL 94 - HG12 ILE 48 9.49 +/- 2.64 0.279% * 0.1130% (0.44 0.02 0.02) = 0.001% QD1 ILE 68 - HG12 ILE 48 8.66 +/- 1.83 0.422% * 0.0517% (0.20 0.02 0.02) = 0.000% QG2 VAL 94 - HG13 ILE 48 9.33 +/- 2.57 0.200% * 0.0871% (0.34 0.02 0.02) = 0.000% QD1 ILE 68 - HG13 ILE 48 8.46 +/- 1.78 0.236% * 0.0399% (0.15 0.02 0.02) = 0.000% QG2 ILE 101 - HG13 ILE 48 11.30 +/- 2.37 0.055% * 0.1693% (0.66 0.02 0.02) = 0.000% QD1 ILE 19 - HG12 ILE 48 11.00 +/- 2.93 0.054% * 0.1314% (0.51 0.02 0.02) = 0.000% QG2 ILE 101 - HG12 ILE 48 11.24 +/- 2.34 0.031% * 0.2196% (0.85 0.02 0.02) = 0.000% QD1 ILE 19 - HG13 ILE 48 10.62 +/- 2.68 0.062% * 0.1013% (0.39 0.02 0.02) = 0.000% QG2 VAL 40 - HG13 ILE 48 11.91 +/- 2.31 0.026% * 0.0736% (0.29 0.02 0.02) = 0.000% HG12 ILE 19 - HG12 ILE 48 12.60 +/- 3.24 0.019% * 0.1041% (0.40 0.02 0.02) = 0.000% QG2 VAL 40 - HG12 ILE 48 12.38 +/- 2.30 0.015% * 0.0954% (0.37 0.02 0.02) = 0.000% HG12 ILE 19 - HG13 ILE 48 12.21 +/- 2.90 0.016% * 0.0803% (0.31 0.02 0.02) = 0.000% HB2 LEU 9 - HG12 ILE 48 22.91 +/- 5.08 0.000% * 0.2276% (0.88 0.02 0.02) = 0.000% HB2 LEU 9 - HG13 ILE 48 22.47 +/- 5.23 0.001% * 0.1755% (0.68 0.02 0.02) = 0.000% QD2 LEU 9 - HG12 ILE 48 19.90 +/- 4.44 0.001% * 0.0517% (0.20 0.02 0.02) = 0.000% QD2 LEU 9 - HG13 ILE 48 19.54 +/- 4.50 0.001% * 0.0399% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 120 - HG13 ILE 48 46.32 +/-12.21 0.000% * 0.0611% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 120 - HG12 ILE 48 46.15 +/-12.28 0.000% * 0.0792% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2419 (0.39, 1.46, 29.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2421 (0.39, 0.39, 29.23 ppm): 2 diagonal assignments: HG12 ILE 48 - HG12 ILE 48 (0.85) kept HG13 ILE 48 - HG13 ILE 48 (0.27) kept Peak 2428 (-0.28, 4.29, 70.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2432 (7.35, 1.59, 29.06 ppm): 21 chemical-shift based assignments, quality = 0.449, support = 3.7, residual support = 97.2: QE PHE 34 - HD3 LYS+ 32 4.01 +/- 1.09 29.079% * 45.3461% (0.54 3.24 16.30) = 67.660% kept HZ PHE 34 - HD3 LYS+ 32 5.13 +/- 1.34 7.054% * 34.2610% (0.54 2.45 16.30) = 12.401% kept HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 42.232% * 5.3979% (0.02 8.48 708.91) = 11.697% kept QD PHE 34 - HD3 LYS+ 32 4.62 +/- 1.00 12.742% * 11.9369% (0.17 2.75 16.30) = 7.805% kept HE ARG+ 53 - HD3 PRO 52 5.54 +/- 1.12 7.464% * 1.1356% (0.01 3.56 48.36) = 0.435% HE21 GLN 16 - HD3 LYS+ 32 14.84 +/- 3.00 0.031% * 0.4816% (0.93 0.02 0.02) = 0.001% HZ2 TRP 51 - HD3 LYS+ 32 16.89 +/- 4.49 0.028% * 0.2802% (0.54 0.02 0.02) = 0.000% HZ2 TRP 51 - HD3 PRO 52 6.96 +/- 0.97 1.048% * 0.0074% (0.01 0.02 37.40) = 0.000% HZ2 TRP 51 - HD3 LYS+ 60 17.84 +/- 4.39 0.054% * 0.0882% (0.17 0.02 0.02) = 0.000% HE ARG+ 53 - HD3 LYS+ 60 14.68 +/- 3.68 0.044% * 0.0758% (0.15 0.02 0.02) = 0.000% HE ARG+ 53 - HD3 LYS+ 32 17.14 +/- 4.06 0.012% * 0.2409% (0.47 0.02 0.02) = 0.000% HE22 GLN 102 - HD3 PRO 52 11.26 +/- 1.78 0.134% * 0.0074% (0.01 0.02 0.02) = 0.000% HE22 GLN 102 - HD3 LYS+ 32 20.34 +/- 4.91 0.002% * 0.2802% (0.54 0.02 0.02) = 0.000% HE22 GLN 102 - HD3 LYS+ 60 19.89 +/- 4.67 0.006% * 0.0882% (0.17 0.02 0.02) = 0.000% HE21 GLN 16 - HD3 LYS+ 60 17.92 +/- 1.73 0.003% * 0.1516% (0.29 0.02 0.02) = 0.000% QE PHE 34 - HD3 LYS+ 60 17.59 +/- 3.72 0.005% * 0.0882% (0.17 0.02 0.02) = 0.000% HZ PHE 34 - HD3 LYS+ 60 19.72 +/- 4.13 0.002% * 0.0882% (0.17 0.02 0.02) = 0.000% QE PHE 34 - HD3 PRO 52 12.24 +/- 1.70 0.024% * 0.0074% (0.01 0.02 0.02) = 0.000% QD PHE 34 - HD3 LYS+ 60 18.19 +/- 3.78 0.006% * 0.0273% (0.05 0.02 0.02) = 0.000% HZ PHE 34 - HD3 PRO 52 13.30 +/- 2.36 0.018% * 0.0074% (0.01 0.02 0.02) = 0.000% QD PHE 34 - HD3 PRO 52 13.49 +/- 1.34 0.013% * 0.0023% (0.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2434 (4.52, 1.58, 28.84 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.01) kept Peak 2435 (3.10, 3.08, 28.99 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.16) kept Peak 2436 (2.06, 2.10, 28.82 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 2437 (2.05, 2.02, 29.04 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 2440 (1.59, 1.58, 28.87 ppm): 3 diagonal assignments: HD3 LYS+ 60 - HD3 LYS+ 60 (0.33) kept HD3 LYS+ 32 - HD3 LYS+ 32 (0.20) kept HD3 PRO 52 - HD3 PRO 52 (0.00) kept Peak 2441 (8.27, 4.15, 70.06 ppm): 10 chemical-shift based assignments, quality = 0.0867, support = 2.67, residual support = 27.5: O HN THR 106 - HB THR 106 2.54 +/- 0.28 99.962% * 93.1315% (0.09 2.67 27.55) = 100.000% kept HN GLN 16 - HB THR 106 15.47 +/- 3.63 0.011% * 1.1911% (0.15 0.02 0.02) = 0.000% HN ASN 89 - HB THR 106 23.12 +/- 6.44 0.008% * 1.2260% (0.15 0.02 0.02) = 0.000% HN ASP- 28 - HB THR 106 22.57 +/- 7.58 0.004% * 0.7519% (0.09 0.02 0.02) = 0.000% HN HIS+ 7 - HB THR 106 23.60 +/- 7.71 0.002% * 1.2817% (0.16 0.02 0.02) = 0.000% HN HIS+ 8 - HB THR 106 22.58 +/- 7.60 0.002% * 0.8055% (0.10 0.02 0.02) = 0.000% HN LEU 9 - HB THR 106 21.93 +/- 7.04 0.004% * 0.3693% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HB THR 106 19.92 +/- 5.12 0.005% * 0.2326% (0.03 0.02 0.02) = 0.000% HN GLU- 12 - HB THR 106 18.19 +/- 4.09 0.002% * 0.2049% (0.03 0.02 0.02) = 0.000% HN ASP- 115 - HB THR 106 22.70 +/- 3.79 0.000% * 0.8055% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2442 (7.87, 4.04, 70.02 ppm): 6 chemical-shift based assignments, quality = 0.366, support = 2.76, residual support = 10.7: O HN THR 38 - HB THR 38 2.76 +/- 0.51 99.814% * 97.4651% (0.37 2.76 10.72) = 99.999% kept HN LYS+ 44 - HB THR 38 10.11 +/- 1.27 0.181% * 0.5918% (0.31 0.02 0.02) = 0.001% HE22 GLN 16 - HB THR 38 21.62 +/- 3.46 0.002% * 0.6770% (0.35 0.02 0.02) = 0.000% HE21 GLN 16 - HB THR 38 21.74 +/- 3.28 0.002% * 0.1384% (0.07 0.02 0.02) = 0.000% HN LEU 90 - HB THR 38 28.71 +/- 5.14 0.000% * 0.7309% (0.38 0.02 0.02) = 0.000% HD22 ASN 89 - HB THR 38 29.31 +/- 5.81 0.000% * 0.3967% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2445 (4.36, 1.57, 28.63 ppm): 15 chemical-shift based assignments, quality = 0.203, support = 2.63, residual support = 18.8: HA LYS+ 60 - HD3 LYS+ 60 4.26 +/- 0.45 80.666% * 64.1941% (0.21 2.70 19.42) = 90.583% kept HB THR 61 - HD3 LYS+ 60 6.24 +/- 1.44 18.663% * 28.8318% (0.13 1.91 12.39) = 9.413% kept HA ASN 57 - HD3 LYS+ 60 10.81 +/- 1.40 0.487% * 0.3864% (0.17 0.02 0.02) = 0.003% HA VAL 73 - HD3 LYS+ 60 19.14 +/- 2.67 0.018% * 0.7326% (0.32 0.02 0.02) = 0.000% HA VAL 94 - HD3 LYS+ 60 17.64 +/- 3.75 0.050% * 0.2505% (0.11 0.02 0.02) = 0.000% HA TRP 51 - HD3 LYS+ 60 15.37 +/- 1.48 0.048% * 0.2267% (0.10 0.02 0.02) = 0.000% HD3 PRO 52 - HD3 LYS+ 60 15.88 +/- 1.50 0.041% * 0.2574% (0.11 0.02 0.02) = 0.000% HA THR 38 - HD3 LYS+ 60 21.38 +/- 4.43 0.009% * 0.5613% (0.25 0.02 0.02) = 0.000% HA ALA 37 - HD3 LYS+ 60 23.26 +/- 4.00 0.005% * 0.4158% (0.18 0.02 0.02) = 0.000% HA1 GLY 26 - HD3 LYS+ 60 28.89 +/- 6.99 0.003% * 0.6779% (0.30 0.02 0.02) = 0.000% HA2 GLY 26 - HD3 LYS+ 60 28.87 +/- 6.81 0.003% * 0.7199% (0.32 0.02 0.02) = 0.000% HA HIS+ 3 - HD3 LYS+ 60 32.69 +/- 7.00 0.003% * 0.6134% (0.27 0.02 0.02) = 0.000% HB3 HIS+ 4 - HD3 LYS+ 60 32.46 +/- 5.66 0.002% * 0.6779% (0.30 0.02 0.02) = 0.000% HA MET 1 - HD3 LYS+ 60 35.64 +/- 7.81 0.001% * 0.7199% (0.32 0.02 0.02) = 0.000% HA LYS+ 117 - HD3 LYS+ 60 41.54 +/-10.26 0.001% * 0.7344% (0.33 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 0 structures by 0.00 A, kept. Peak 2447 (4.24, 2.10, 28.71 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.03) kept Peak 2448 (4.24, 2.02, 28.71 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.02) kept Peak 2450 (4.17, 4.16, 70.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2454 (4.03, 4.03, 70.09 ppm): 1 diagonal assignment: HB THR 38 - HB THR 38 (0.61) kept Peak 2460 (2.91, 1.57, 28.65 ppm): 5 chemical-shift based assignments, quality = 0.278, support = 1.0, residual support = 19.4: O HE3 LYS+ 60 - HD3 LYS+ 60 2.91 +/- 0.20 99.687% * 93.1085% (0.28 1.00 19.42) = 99.994% kept HA1 GLY 58 - HD3 LYS+ 60 7.94 +/- 0.66 0.306% * 1.6240% (0.24 0.02 0.02) = 0.005% HD3 PRO 52 - HD3 LYS+ 60 15.88 +/- 1.50 0.005% * 2.3118% (0.35 0.02 0.02) = 0.000% HG3 MET 97 - HD3 LYS+ 60 22.64 +/- 4.38 0.001% * 1.6738% (0.25 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 60 23.52 +/- 4.34 0.001% * 1.2820% (0.19 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2461 (2.91, 1.50, 28.77 ppm): 5 chemical-shift based assignments, quality = 0.861, support = 3.89, residual support = 13.1: O HD3 PRO 52 - HG3 PRO 52 2.51 +/- 0.28 99.927% * 98.7249% (0.86 3.89 13.08) = 100.000% kept HB2 HIS+ 98 - HG3 PRO 52 12.51 +/- 2.27 0.027% * 0.4291% (0.73 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 PRO 52 11.06 +/- 1.14 0.025% * 0.3647% (0.62 0.02 0.02) = 0.000% HG3 MET 97 - HG3 PRO 52 11.67 +/- 1.72 0.018% * 0.2203% (0.37 0.02 0.02) = 0.000% HE3 LYS+ 60 - HG3 PRO 52 17.66 +/- 2.84 0.002% * 0.2609% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2462 (2.91, 1.17, 28.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2463 (2.76, 1.17, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2464 (2.18, 1.58, 28.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2465 (1.86, 1.58, 28.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2466 (1.63, 0.92, 28.65 ppm): 30 chemical-shift based assignments, quality = 0.162, support = 3.04, residual support = 33.1: HD3 PRO 52 - HG13 ILE 68 4.84 +/- 0.65 45.963% * 11.3402% (0.10 3.53 39.80) = 53.650% kept HD3 PRO 52 - HG12 ILE 68 5.49 +/- 1.03 25.280% * 6.0866% (0.06 3.33 39.80) = 15.838% kept HB3 LEU 17 - HG13 ILE 68 6.90 +/- 2.09 12.577% * 10.9208% (0.17 2.02 0.64) = 14.138% kept HB2 LEU 67 - HG13 ILE 68 8.15 +/- 0.34 2.259% * 44.1869% (0.59 2.30 35.60) = 10.273% kept HB2 LEU 67 - HG12 ILE 68 8.22 +/- 0.37 2.106% * 21.4223% (0.34 1.96 35.60) = 4.645% kept HB3 LEU 17 - HG12 ILE 68 7.86 +/- 2.24 6.933% * 1.8880% (0.09 0.61 0.64) = 1.347% kept HG12 ILE 101 - HG13 ILE 68 9.38 +/- 1.60 1.106% * 0.3849% (0.59 0.02 0.02) = 0.044% HG12 ILE 101 - HG12 ILE 68 9.96 +/- 1.91 1.164% * 0.2190% (0.34 0.02 0.02) = 0.026% HG3 LYS+ 78 - HG13 ILE 68 15.38 +/- 3.36 0.371% * 0.3109% (0.48 0.02 0.02) = 0.012% HB3 MET 97 - HG13 ILE 68 11.86 +/- 2.42 0.657% * 0.1199% (0.18 0.02 0.02) = 0.008% HG3 LYS+ 78 - HG12 ILE 68 15.15 +/- 3.54 0.417% * 0.1769% (0.27 0.02 0.02) = 0.008% HB3 MET 97 - HG12 ILE 68 12.54 +/- 2.58 0.630% * 0.0682% (0.10 0.02 0.02) = 0.004% HB ILE 100 - HG13 ILE 68 15.28 +/- 1.40 0.054% * 0.3806% (0.58 0.02 0.02) = 0.002% HB ILE 100 - HG12 ILE 68 15.84 +/- 1.73 0.047% * 0.2166% (0.33 0.02 0.02) = 0.001% HD3 LYS+ 32 - HG13 ILE 68 16.07 +/- 3.58 0.099% * 0.0768% (0.12 0.02 0.02) = 0.001% HG3 ARG+ 84 - HG13 ILE 68 15.88 +/- 2.26 0.063% * 0.0599% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG13 ILE 68 22.85 +/- 4.61 0.018% * 0.1596% (0.24 0.02 0.02) = 0.000% HG LEU 23 - HG13 ILE 68 21.82 +/- 3.09 0.007% * 0.3883% (0.59 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG12 ILE 68 17.05 +/- 3.78 0.056% * 0.0437% (0.07 0.02 0.02) = 0.000% HB3 ARG+ 22 - HG13 ILE 68 19.57 +/- 3.19 0.015% * 0.1457% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG12 ILE 68 22.92 +/- 4.76 0.024% * 0.0908% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG13 ILE 68 23.12 +/- 4.34 0.012% * 0.1741% (0.27 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG12 ILE 68 15.64 +/- 2.00 0.057% * 0.0341% (0.05 0.02 0.02) = 0.000% HB2 HIS+ 8 - HG13 ILE 68 20.50 +/- 3.95 0.027% * 0.0599% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG12 ILE 68 23.19 +/- 4.47 0.016% * 0.0991% (0.15 0.02 0.02) = 0.000% HG LEU 23 - HG12 ILE 68 22.71 +/- 3.16 0.005% * 0.2210% (0.34 0.02 0.02) = 0.000% HB3 ARG+ 22 - HG12 ILE 68 20.50 +/- 3.19 0.011% * 0.0829% (0.13 0.02 0.02) = 0.000% HB2 HIS+ 8 - HG12 ILE 68 21.21 +/- 4.17 0.023% * 0.0341% (0.05 0.02 0.02) = 0.000% HD2 LYS+ 120 - HG13 ILE 68 44.46 +/- 9.44 0.000% * 0.3875% (0.59 0.02 0.02) = 0.000% HD2 LYS+ 120 - HG12 ILE 68 44.46 +/- 9.45 0.000% * 0.2205% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2469 (1.57, 1.34, 28.44 ppm): 36 chemical-shift based assignments, quality = 0.724, support = 3.52, residual support = 22.4: O HB ILE 19 - HG13 ILE 19 2.59 +/- 0.20 86.306% * 85.5898% (0.73 1.00 3.53 22.42) = 99.678% kept HG LEU 17 - QB ALA 103 5.92 +/- 1.87 2.862% * 6.4298% (0.15 1.00 1.31 0.32) = 0.248% HD3 PRO 52 - QB ALA 103 5.84 +/- 0.83 1.068% * 2.8912% (0.02 1.00 4.06 20.60) = 0.042% HB3 LYS+ 32 - HG13 ILE 19 7.19 +/- 3.12 9.200% * 0.2359% (0.35 1.00 0.02 0.02) = 0.029% HG LEU 17 - HG13 ILE 19 9.58 +/- 1.97 0.138% * 0.4836% (0.72 1.00 0.02 0.91) = 0.001% HB2 PRO 31 - HG13 ILE 19 10.33 +/- 3.60 0.136% * 0.4347% (0.65 1.00 0.02 0.02) = 0.001% T HD3 PRO 52 - HG13 ILE 19 10.65 +/- 1.74 0.038% * 0.6987% (0.10 10.00 0.02 0.02) = 0.000% HB ILE 19 - QB ALA 103 11.21 +/- 3.68 0.115% * 0.0987% (0.15 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - HG13 ILE 19 10.54 +/- 1.87 0.044% * 0.2550% (0.38 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HG13 ILE 19 19.54 +/- 4.47 0.006% * 0.3136% (0.47 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - QB ALA 103 15.07 +/- 2.98 0.020% * 0.0638% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - HG13 ILE 19 19.44 +/- 4.84 0.003% * 0.3136% (0.47 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HG13 ILE 19 15.11 +/- 1.33 0.004% * 0.1993% (0.30 1.00 0.02 0.02) = 0.000% HB2 PRO 31 - QB ALA 103 15.50 +/- 3.94 0.007% * 0.0885% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - QB ALA 103 14.13 +/- 2.46 0.006% * 0.0985% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - QB ALA 103 14.06 +/- 2.22 0.006% * 0.0967% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - QB ALA 103 14.93 +/- 3.54 0.009% * 0.0480% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - HB2 LYS+ 120 42.71 +/-15.52 0.012% * 0.0321% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - QB ALA 103 16.05 +/- 4.25 0.007% * 0.0519% (0.08 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG13 ILE 19 20.76 +/- 3.41 0.001% * 0.4751% (0.71 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG13 ILE 19 20.96 +/- 3.21 0.001% * 0.4836% (0.72 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - QB ALA 103 16.89 +/- 3.18 0.005% * 0.0638% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - HG13 ILE 19 14.41 +/- 1.20 0.004% * 0.0748% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 24 - QB ALA 103 18.53 +/- 3.85 0.002% * 0.0406% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - QB ALA 103 19.92 +/- 4.06 0.001% * 0.0152% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HB2 LYS+ 120 39.24 +/-12.86 0.000% * 0.0204% (0.03 1.00 0.02 0.02) = 0.000% HB2 PRO 31 - HB2 LYS+ 120 43.57 +/-14.27 0.000% * 0.0445% (0.07 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 LYS+ 120 44.31 +/-13.99 0.000% * 0.0241% (0.04 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB2 LYS+ 120 46.77 +/-13.34 0.000% * 0.0495% (0.07 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HB2 LYS+ 120 46.66 +/-13.38 0.000% * 0.0486% (0.07 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 LYS+ 120 41.95 +/- 9.06 0.000% * 0.0715% (0.01 10.00 0.02 0.02) = 0.000% HG13 ILE 29 - HB2 LYS+ 120 43.51 +/-14.26 0.000% * 0.0261% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB2 LYS+ 120 43.33 +/-11.30 0.000% * 0.0496% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 17 - HB2 LYS+ 120 41.53 +/- 8.17 0.000% * 0.0495% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HB2 LYS+ 120 46.90 +/- 9.93 0.000% * 0.0321% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 23 - HB2 LYS+ 120 45.84 +/-14.55 0.000% * 0.0077% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 2470 (1.50, 1.49, 28.64 ppm): 1 diagonal assignment: HG3 PRO 52 - HG3 PRO 52 (0.81) kept Peak 2471 (1.46, 1.17, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2472 (1.42, 4.04, 70.00 ppm): 11 chemical-shift based assignments, quality = 0.329, support = 1.3, residual support = 10.7: O T QG2 THR 38 - HB THR 38 2.17 +/- 0.01 97.376% * 85.4383% (0.33 10.00 1.31 10.72) = 99.749% kept QB ALA 37 - HB THR 38 4.92 +/- 0.92 1.518% * 13.6814% (0.33 1.00 2.09 1.71) = 0.249% QB ALA 42 - HB THR 38 6.24 +/- 1.48 1.100% * 0.1207% (0.30 1.00 0.02 0.02) = 0.002% HD3 LYS+ 44 - HB THR 38 11.91 +/- 1.36 0.005% * 0.1478% (0.37 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB THR 38 38.40 +/-12.56 0.000% * 0.1152% (0.29 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB THR 38 19.17 +/- 3.47 0.000% * 0.0465% (0.12 1.00 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB THR 38 23.86 +/- 3.91 0.000% * 0.1095% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB THR 38 21.92 +/- 3.61 0.000% * 0.0734% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB THR 38 32.58 +/- 8.01 0.000% * 0.1478% (0.37 1.00 0.02 0.02) = 0.000% HG LEU 74 - HB THR 38 22.60 +/- 2.67 0.000% * 0.0573% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 90 - HB THR 38 28.51 +/- 5.00 0.000% * 0.0620% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 2473 (1.42, 1.57, 28.60 ppm): 11 chemical-shift based assignments, quality = 0.105, support = 2.59, residual support = 19.4: O HB3 LYS+ 60 - HD3 LYS+ 60 2.82 +/- 0.56 99.673% * 88.3390% (0.11 2.59 19.42) = 99.995% kept HD3 LYS+ 44 - HD3 LYS+ 60 13.92 +/- 5.39 0.253% * 1.5666% (0.24 0.02 0.02) = 0.005% HG3 LYS+ 55 - HD3 LYS+ 60 13.28 +/- 2.50 0.027% * 1.0713% (0.17 0.02 0.02) = 0.000% QB ALA 42 - HD3 LYS+ 60 14.76 +/- 3.60 0.019% * 1.4366% (0.22 0.02 0.02) = 0.000% HG LEU 90 - HD3 LYS+ 60 22.24 +/- 6.10 0.009% * 0.5649% (0.09 0.02 0.02) = 0.000% QB ALA 37 - HD3 LYS+ 60 19.28 +/- 3.65 0.003% * 1.5288% (0.24 0.02 0.02) = 0.000% QG2 THR 38 - HD3 LYS+ 60 18.14 +/- 3.98 0.003% * 1.5288% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 108 - HD3 LYS+ 60 26.96 +/- 5.43 0.003% * 1.5666% (0.24 0.02 0.02) = 0.000% HG LEU 74 - HD3 LYS+ 60 17.16 +/- 2.13 0.005% * 0.6382% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 20 - HD3 LYS+ 60 22.37 +/- 5.11 0.003% * 0.6216% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 113 - HD3 LYS+ 60 34.75 +/- 8.90 0.001% * 1.1376% (0.18 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2474 (1.17, 4.16, 70.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2475 (1.18, 1.49, 28.63 ppm): 6 chemical-shift based assignments, quality = 0.792, support = 2.49, residual support = 401.3: HG LEU 74 - HG3 PRO 52 3.11 +/- 1.15 59.243% * 62.7891% (0.80 2.80 445.64) = 83.918% kept HB ILE 68 - HG3 PRO 52 4.04 +/- 1.27 28.740% * 16.8540% (0.80 0.75 39.80) = 10.928% kept HB2 LEU 74 - HG3 PRO 52 4.86 +/- 1.21 11.688% * 19.5390% (0.64 1.10 445.64) = 5.152% kept HB3 LYS+ 66 - HG3 PRO 52 8.10 +/- 1.69 0.287% * 0.3729% (0.67 0.02 0.17) = 0.002% QG2 THR 106 - HG3 PRO 52 12.42 +/- 2.17 0.019% * 0.3013% (0.54 0.02 0.02) = 0.000% HG3 PRO 59 - HG3 PRO 52 13.34 +/- 2.19 0.023% * 0.1437% (0.26 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 2476 (1.18, 1.17, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2477 (1.16, 1.58, 28.63 ppm): 8 chemical-shift based assignments, quality = 0.261, support = 0.884, residual support = 17.2: HG3 PRO 59 - HD3 LYS+ 60 4.35 +/- 0.44 97.533% * 91.7119% (0.26 0.88 17.23) = 99.972% kept HB3 LYS+ 66 - HD3 LYS+ 60 11.20 +/- 2.64 1.257% * 1.1988% (0.15 0.02 0.98) = 0.017% QG2 THR 106 - HD3 LYS+ 60 19.59 +/- 4.50 0.313% * 1.5375% (0.19 0.02 0.02) = 0.005% QB ALA 33 - HD3 LYS+ 60 18.62 +/- 5.22 0.776% * 0.4190% (0.05 0.02 0.02) = 0.004% HG LEU 74 - HD3 LYS+ 60 17.16 +/- 2.13 0.039% * 2.0929% (0.26 0.02 0.02) = 0.001% HB2 LEU 74 - HD3 LYS+ 60 18.15 +/- 3.06 0.046% * 1.2842% (0.16 0.02 0.02) = 0.001% HG3 LYS+ 32 - HD3 LYS+ 60 21.69 +/- 5.51 0.034% * 0.4714% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 LYS+ 60 33.22 +/- 6.38 0.002% * 1.2842% (0.16 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 2478 (0.93, 1.58, 28.57 ppm): 14 chemical-shift based assignments, quality = 0.0984, support = 0.0197, residual support = 0.0197: QG2 VAL 62 - HD3 LYS+ 60 8.91 +/- 1.22 56.453% * 9.0903% (0.11 0.02 0.02) = 62.415% kept HG3 LYS+ 63 - HD3 LYS+ 60 10.70 +/- 2.18 26.292% * 6.8856% (0.08 0.02 0.02) = 22.019% kept QD1 LEU 17 - HD3 LYS+ 60 15.73 +/- 1.77 2.212% * 11.3524% (0.13 0.02 0.02) = 3.055% kept QG2 VAL 99 - HD3 LYS+ 60 18.37 +/- 3.75 3.082% * 7.7981% (0.09 0.02 0.02) = 2.923% kept HG12 ILE 68 - HD3 LYS+ 60 16.57 +/- 3.14 2.397% * 8.2436% (0.10 0.02 0.02) = 2.403% kept QG2 VAL 73 - HD3 LYS+ 60 16.93 +/- 2.56 1.772% * 7.3439% (0.09 0.02 0.02) = 1.583% kept QG2 ILE 29 - HD3 LYS+ 60 21.20 +/- 5.06 1.575% * 8.2436% (0.10 0.02 0.02) = 1.579% kept QG1 VAL 105 - HD3 LYS+ 60 18.53 +/- 2.79 1.030% * 11.3272% (0.13 0.02 0.02) = 1.419% kept HG LEU 74 - HD3 LYS+ 60 17.16 +/- 2.13 1.389% * 7.4743% (0.09 0.02 0.02) = 1.263% kept HG12 ILE 29 - HD3 LYS+ 60 25.21 +/- 6.09 0.487% * 9.4824% (0.11 0.02 0.02) = 0.562% HG13 ILE 68 - HD3 LYS+ 60 16.54 +/- 2.66 2.021% * 1.7516% (0.02 0.02 0.02) = 0.431% QD1 ILE 100 - HD3 LYS+ 60 19.92 +/- 3.40 1.019% * 1.9114% (0.02 0.02 0.02) = 0.237% HD3 LYS+ 120 - HD3 LYS+ 60 47.91 +/-14.49 0.082% * 7.3439% (0.09 0.02 0.02) = 0.073% HG2 LYS+ 78 - HD3 LYS+ 60 24.87 +/- 4.46 0.188% * 1.7516% (0.02 0.02 0.02) = 0.040% Distance limit 5.50 A violated in 19 structures by 2.52 A, eliminated. Peak unassigned. Peak 2479 (0.91, 4.04, 70.01 ppm): 17 chemical-shift based assignments, quality = 0.244, support = 0.0194, residual support = 0.0194: QG1 VAL 40 - HB THR 38 6.72 +/- 1.60 81.763% * 2.3229% (0.13 0.02 0.02) = 60.837% kept QG1 VAL 47 - HB THR 38 11.99 +/- 1.83 5.605% * 8.9904% (0.51 0.02 0.02) = 16.141% kept QD1 LEU 67 - HB THR 38 16.00 +/- 4.79 4.484% * 9.2334% (0.52 0.02 0.02) = 13.260% kept QG2 VAL 47 - HB THR 38 12.95 +/- 2.23 5.096% * 2.5901% (0.15 0.02 0.02) = 4.228% kept QG2 VAL 99 - HB THR 38 20.99 +/- 5.53 1.404% * 5.2742% (0.30 0.02 0.02) = 2.372% kept QG2 VAL 87 - HB THR 38 29.29 +/- 5.46 0.328% * 9.2951% (0.52 0.02 0.02) = 0.977% HG13 ILE 68 - HB THR 38 21.79 +/- 3.86 0.174% * 9.3158% (0.53 0.02 0.02) = 0.520% QG2 VAL 105 - HB THR 38 23.24 +/- 5.46 0.159% * 8.8124% (0.50 0.02 0.02) = 0.449% QD1 ILE 100 - HB THR 38 23.93 +/- 4.99 0.288% * 4.3402% (0.25 0.02 0.02) = 0.401% QG2 VAL 73 - HB THR 38 20.63 +/- 3.03 0.178% * 5.6503% (0.32 0.02 0.02) = 0.321% QD1 LEU 17 - HB THR 38 18.19 +/- 2.65 0.330% * 1.4374% (0.08 0.02 0.02) = 0.152% HG LEU 74 - HB THR 38 22.60 +/- 2.67 0.086% * 5.3546% (0.30 0.02 0.02) = 0.147% QG1 VAL 80 - HB THR 38 27.10 +/- 3.87 0.037% * 5.6503% (0.32 0.02 0.02) = 0.066% HD3 LYS+ 120 - HB THR 38 51.66 +/-16.31 0.035% * 5.6503% (0.32 0.02 0.02) = 0.063% HG2 LYS+ 78 - HB THR 38 32.52 +/- 4.90 0.013% * 9.3158% (0.53 0.02 0.02) = 0.039% QG1 VAL 122 - HB THR 38 46.59 +/-13.60 0.019% * 4.1766% (0.24 0.02 0.02) = 0.025% QG2 VAL 125 - HB THR 38 51.40 +/-13.49 0.003% * 2.5901% (0.15 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 13 structures by 1.25 A, eliminated. Peak unassigned. Peak 2480 (0.77, 1.78, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2481 (0.70, 1.58, 28.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2482 (0.62, 1.58, 28.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2483 (9.31, 1.62, 28.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2485 (4.99, 1.38, 28.44 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 0.02, residual support = 8.25: HA PHE 34 - HG13 ILE 19 9.14 +/- 1.27 76.316% * 19.6580% (0.35 0.02 12.11) = 68.029% kept HA ILE 68 - HG13 ILE 19 12.17 +/- 2.76 23.624% * 29.7861% (0.54 0.02 0.02) = 31.908% kept HA PHE 34 - HB2 LYS+ 120 46.69 +/-14.42 0.044% * 20.1001% (0.36 0.02 0.02) = 0.040% HA ILE 68 - HB2 LYS+ 120 43.96 +/- 9.50 0.016% * 30.4559% (0.55 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 19 structures by 3.08 A, eliminated. Peak unassigned. Peak 2486 (4.99, 0.93, 28.37 ppm): 6 chemical-shift based assignments, quality = 0.402, support = 2.25, residual support = 31.3: O HA ILE 68 - HG13 ILE 68 2.93 +/- 0.51 58.674% * 43.7568% (0.41 2.40 31.26) = 65.602% kept O HA ILE 68 - HG12 ILE 68 3.20 +/- 0.51 37.942% * 33.5233% (0.39 1.93 31.26) = 32.501% kept HA ILE 68 - QD1 LEU 67 5.18 +/- 0.87 3.335% * 22.2661% (0.19 2.68 35.60) = 1.897% kept HA PHE 34 - QD1 LEU 67 14.03 +/- 4.69 0.045% * 0.0858% (0.10 0.02 0.02) = 0.000% HA PHE 34 - HG13 ILE 68 17.58 +/- 3.45 0.002% * 0.1887% (0.21 0.02 0.02) = 0.000% HA PHE 34 - HG12 ILE 68 18.37 +/- 3.74 0.002% * 0.1793% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2487 (4.51, 2.91, 28.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2488 (3.26, 2.88, 69.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2489 (3.21, 2.94, 28.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2490 (3.18, 2.87, 69.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2491 (2.92, 2.91, 28.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2492 (2.64, 2.93, 28.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2493 (2.51, 2.93, 28.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2494 (1.82, 1.94, 28.43 ppm): 17 chemical-shift based assignments, quality = 0.429, support = 1.04, residual support = 6.64: HB3 LYS+ 117 - HG3 PRO 116 7.35 +/- 0.80 13.293% * 28.4741% (0.23 1.47 6.78) = 42.269% kept HD3 LYS+ 117 - HG3 PRO 116 8.81 +/- 1.21 6.387% * 57.4305% (0.74 0.91 6.78) = 40.961% kept HB2 LYS+ 117 - HG3 PRO 116 6.70 +/- 0.87 24.530% * 5.3744% (0.18 0.34 6.78) = 14.722% kept HB3 LYS+ 113 - HG3 PRO 116 6.22 +/- 1.97 52.819% * 0.3140% (0.18 0.02 0.02) = 1.852% kept HG3 PRO 112 - HG3 PRO 116 12.00 +/- 1.90 1.577% * 0.6626% (0.39 0.02 0.02) = 0.117% HB3 LYS+ 111 - HG3 PRO 116 12.08 +/- 2.20 1.083% * 0.5177% (0.30 0.02 0.02) = 0.063% HB2 GLU- 109 - HG3 PRO 116 18.08 +/- 2.35 0.058% * 1.0924% (0.64 0.02 0.02) = 0.007% HB3 LYS+ 108 - HG3 PRO 116 18.74 +/- 3.58 0.078% * 0.3501% (0.21 0.02 0.02) = 0.003% HD2 LYS+ 110 - HG3 PRO 116 15.94 +/- 2.74 0.124% * 0.1943% (0.11 0.02 0.02) = 0.003% HB3 LYS+ 44 - HG3 PRO 116 38.12 +/-10.83 0.020% * 0.5177% (0.30 0.02 0.02) = 0.001% HB VAL 73 - HG3 PRO 116 30.45 +/- 5.76 0.004% * 1.2344% (0.72 0.02 0.02) = 0.000% HD3 LYS+ 72 - HG3 PRO 116 30.87 +/- 6.27 0.003% * 1.1913% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG3 PRO 116 34.96 +/- 8.26 0.007% * 0.4726% (0.28 0.02 0.02) = 0.000% HB2 PRO 59 - HG3 PRO 116 36.07 +/- 9.39 0.003% * 0.9145% (0.54 0.02 0.02) = 0.000% HB3 PRO 59 - HG3 PRO 116 35.12 +/- 9.33 0.003% * 0.6626% (0.39 0.02 0.02) = 0.000% HB3 HIS+ 7 - HG3 PRO 116 34.42 +/-12.73 0.007% * 0.2804% (0.16 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 PRO 116 31.35 +/- 6.76 0.003% * 0.3164% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2495 (1.67, 0.68, 28.31 ppm): 12 chemical-shift based assignments, quality = 0.778, support = 1.99, residual support = 5.53: HB3 GLU- 18 - HG12 ILE 19 5.23 +/- 0.90 46.280% * 39.5383% (0.78 1.00 1.79 5.55) = 56.607% kept HB2 GLU- 18 - HG12 ILE 19 5.81 +/- 1.14 27.821% * 49.9432% (0.78 1.00 2.27 5.55) = 42.983% kept T HD3 LYS+ 55 - HG12 ILE 19 15.72 +/- 3.44 1.753% * 3.8317% (0.68 10.00 0.02 0.02) = 0.208% HB3 MET 97 - HG12 ILE 19 11.09 +/- 5.37 20.283% * 0.1228% (0.22 1.00 0.02 0.19) = 0.077% T HG2 LYS+ 66 - HG12 ILE 19 12.94 +/- 3.22 0.514% * 4.0777% (0.72 10.00 0.02 0.02) = 0.065% T HD3 PRO 52 - HG12 ILE 19 9.82 +/- 1.78 1.815% * 0.8133% (0.14 10.00 0.02 0.02) = 0.046% HB VAL 99 - HG12 ILE 19 12.65 +/- 3.44 0.756% * 0.3832% (0.68 1.00 0.02 0.02) = 0.009% HD3 LYS+ 66 - HG12 ILE 19 13.13 +/- 3.31 0.363% * 0.3537% (0.63 1.00 0.02 0.02) = 0.004% HB3 ARG+ 22 - HG12 ILE 19 11.91 +/- 1.54 0.336% * 0.0983% (0.17 1.00 0.02 0.02) = 0.001% HB2 HIS+ 8 - HG12 ILE 19 19.75 +/- 4.99 0.062% * 0.2150% (0.38 1.00 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG12 ILE 19 20.26 +/- 2.73 0.017% * 0.2150% (0.38 1.00 0.02 0.02) = 0.000% HB3 MET 126 - HG12 ILE 19 58.19 +/-11.97 0.000% * 0.4078% (0.72 1.00 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 4 structures by 0.32 A, kept. Peak 2496 (1.39, 0.73, 28.40 ppm): 11 chemical-shift based assignments, quality = 0.0637, support = 0.0198, residual support = 0.0198: HG LEU 74 - HG12 ILE 100 12.57 +/- 1.08 29.650% * 7.4677% (0.05 0.02 0.02) = 30.325% kept HD3 LYS+ 20 - HG12 ILE 100 16.40 +/- 4.69 8.299% * 16.8221% (0.11 0.02 0.02) = 19.121% kept HB2 LYS+ 20 - HG12 ILE 100 16.24 +/- 5.12 11.013% * 11.5809% (0.08 0.02 0.02) = 17.468% kept HG3 LYS+ 108 - HG12 ILE 100 14.36 +/- 5.16 33.337% * 3.3365% (0.02 0.02 0.02) = 15.234% kept HB3 LYS+ 20 - HG12 ILE 100 16.28 +/- 5.04 10.498% * 6.3275% (0.04 0.02 0.02) = 9.097% kept QB ALA 42 - HG12 ILE 100 21.15 +/- 3.64 2.634% * 10.9065% (0.07 0.02 0.02) = 3.935% kept QG2 THR 38 - HG12 ILE 100 22.19 +/- 4.72 1.219% * 9.5451% (0.06 0.02 0.02) = 1.594% kept QB ALA 37 - HG12 ILE 100 23.98 +/- 4.83 1.021% * 9.5451% (0.06 0.02 0.02) = 1.334% kept QG2 THR 39 - HG12 ILE 100 23.70 +/- 3.88 0.750% * 10.2258% (0.07 0.02 0.02) = 1.050% kept HD3 LYS+ 44 - HG12 ILE 100 22.66 +/- 4.63 1.463% * 3.3365% (0.02 0.02 0.02) = 0.669% HB2 LYS+ 120 - HG12 ILE 100 36.68 +/- 7.45 0.116% * 10.9065% (0.07 0.02 0.02) = 0.173% Distance limit 5.50 A violated in 18 structures by 3.78 A, eliminated. Peak unassigned. Peak 2497 (1.38, 0.92, 28.42 ppm): 36 chemical-shift based assignments, quality = 0.249, support = 1.09, residual support = 9.68: HG LEU 74 - HG13 ILE 68 4.87 +/- 0.71 41.188% * 32.8335% (0.27 0.84 9.71) = 50.675% kept HG LEU 74 - HG12 ILE 68 5.41 +/- 0.96 28.390% * 46.0159% (0.23 1.37 9.71) = 48.952% kept QB ALA 91 - HG13 ILE 68 9.25 +/- 2.30 3.598% * 0.5689% (0.19 0.02 0.02) = 0.077% QB ALA 91 - HG12 ILE 68 9.00 +/- 2.12 3.269% * 0.4878% (0.17 0.02 0.02) = 0.060% HD3 LYS+ 20 - HG13 ILE 68 13.70 +/- 3.82 1.081% * 1.2746% (0.44 0.02 0.02) = 0.052% QB ALA 91 - QD1 LEU 67 9.17 +/- 2.78 8.397% * 0.1620% (0.06 0.02 0.02) = 0.051% QB ALA 42 - QD1 LEU 67 9.84 +/- 3.27 2.978% * 0.1321% (0.05 0.02 0.02) = 0.015% HG13 ILE 19 - QD1 LEU 67 11.95 +/- 3.77 4.683% * 0.0832% (0.03 0.02 0.02) = 0.015% HB3 LYS+ 20 - HG13 ILE 68 13.31 +/- 3.25 0.284% * 1.2746% (0.44 0.02 0.02) = 0.014% HB2 LYS+ 20 - HG13 ILE 68 13.32 +/- 2.92 0.208% * 1.6348% (0.56 0.02 0.02) = 0.013% HD3 LYS+ 20 - HG12 ILE 68 14.72 +/- 3.77 0.278% * 1.0929% (0.37 0.02 0.02) = 0.011% HB2 LYS+ 20 - QD1 LEU 67 13.34 +/- 3.71 0.509% * 0.4656% (0.16 0.02 0.02) = 0.009% HG LEU 74 - QD1 LEU 67 9.18 +/- 0.61 1.030% * 0.2233% (0.08 0.02 2.05) = 0.009% HG13 ILE 19 - HG13 ILE 68 11.81 +/- 2.91 0.698% * 0.2921% (0.10 0.02 0.02) = 0.008% QG2 THR 39 - QD1 LEU 67 12.02 +/- 3.03 0.405% * 0.4493% (0.15 0.02 0.02) = 0.007% HB2 LYS+ 20 - HG12 ILE 68 14.32 +/- 2.95 0.107% * 1.4018% (0.48 0.02 0.02) = 0.006% HG13 ILE 19 - HG12 ILE 68 12.82 +/- 3.21 0.566% * 0.2505% (0.09 0.02 0.02) = 0.005% HB3 LYS+ 20 - HG12 ILE 68 14.34 +/- 3.13 0.122% * 1.0929% (0.37 0.02 0.02) = 0.005% HB3 LYS+ 20 - QD1 LEU 67 13.50 +/- 3.61 0.274% * 0.3630% (0.12 0.02 0.02) = 0.004% QB ALA 37 - QD1 LEU 67 13.68 +/- 4.74 0.834% * 0.1058% (0.04 0.02 0.02) = 0.003% HD3 LYS+ 20 - QD1 LEU 67 13.84 +/- 3.84 0.214% * 0.3630% (0.12 0.02 0.02) = 0.003% QG2 THR 38 - QD1 LEU 67 12.74 +/- 3.79 0.494% * 0.1058% (0.04 0.02 0.02) = 0.002% QB ALA 42 - HG13 ILE 68 14.90 +/- 2.53 0.094% * 0.4637% (0.16 0.02 0.02) = 0.002% QG2 THR 39 - HG13 ILE 68 17.68 +/- 2.12 0.024% * 1.5777% (0.54 0.02 0.02) = 0.001% QG2 THR 39 - HG12 ILE 68 18.09 +/- 2.41 0.022% * 1.3528% (0.46 0.02 0.02) = 0.001% QB ALA 42 - HG12 ILE 68 15.32 +/- 2.79 0.072% * 0.3976% (0.14 0.02 0.02) = 0.001% QB ALA 37 - HG13 ILE 68 18.70 +/- 4.17 0.037% * 0.3713% (0.13 0.02 0.02) = 0.001% QG2 THR 38 - HG13 ILE 68 17.27 +/- 2.96 0.031% * 0.3713% (0.13 0.02 0.02) = 0.000% QB ALA 37 - HG12 ILE 68 19.12 +/- 4.46 0.035% * 0.3184% (0.11 0.02 0.02) = 0.000% QG2 THR 38 - HG12 ILE 68 17.81 +/- 3.10 0.026% * 0.3184% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 22 - HG13 ILE 68 20.50 +/- 3.62 0.016% * 0.3301% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 22 - HG12 ILE 68 21.44 +/- 3.66 0.011% * 0.2830% (0.10 0.02 0.02) = 0.000% HG3 ARG+ 22 - QD1 LEU 67 18.52 +/- 4.00 0.024% * 0.0940% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 120 - QD1 LEU 67 39.24 +/- 9.49 0.001% * 0.4584% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 120 - HG13 ILE 68 43.12 +/- 8.88 0.000% * 1.6096% (0.55 0.02 0.02) = 0.000% HB2 LYS+ 120 - HG12 ILE 68 43.12 +/- 8.91 0.000% * 1.3802% (0.47 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 2 structures by 0.16 A, kept. Peak 2498 (0.91, 1.39, 28.32 ppm): 32 chemical-shift based assignments, quality = 0.781, support = 0.999, residual support = 5.62: O HD3 LYS+ 120 - HB2 LYS+ 120 3.13 +/- 0.43 88.387% * 78.7609% (0.78 1.00 5.63) = 99.931% kept QG2 VAL 99 - HG13 ILE 19 11.18 +/- 3.63 3.417% * 0.5024% (0.25 0.02 0.02) = 0.025% QD1 LEU 67 - HG13 ILE 19 11.95 +/- 3.77 2.469% * 0.4637% (0.23 0.02 0.02) = 0.016% QG1 VAL 122 - HB2 LYS+ 120 7.11 +/- 1.21 2.114% * 0.3476% (0.17 0.02 0.02) = 0.011% HG13 ILE 68 - HG13 ILE 19 11.81 +/- 2.91 0.779% * 0.5024% (0.25 0.02 0.02) = 0.006% QG1 VAL 47 - HG13 ILE 19 10.24 +/- 3.12 0.565% * 0.4205% (0.21 0.02 0.02) = 0.003% QD1 LEU 17 - HG13 ILE 19 8.06 +/- 1.52 0.800% * 0.2174% (0.11 0.02 0.91) = 0.002% QD1 ILE 100 - HG13 ILE 19 14.19 +/- 3.34 0.645% * 0.2126% (0.11 0.02 0.02) = 0.002% QG2 VAL 73 - HG13 ILE 19 10.96 +/- 2.46 0.213% * 0.5194% (0.26 0.02 0.02) = 0.002% QG2 VAL 105 - HG13 ILE 19 14.30 +/- 4.45 0.153% * 0.3978% (0.20 0.02 0.02) = 0.001% HG LEU 74 - HG13 ILE 19 11.25 +/- 1.86 0.101% * 0.3462% (0.17 0.02 0.02) = 0.001% QG1 VAL 105 - HG13 ILE 19 13.72 +/- 4.07 0.105% * 0.1975% (0.10 0.02 0.02) = 0.000% HG12 ILE 29 - HG13 ILE 19 9.97 +/- 1.90 0.228% * 0.0784% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG13 ILE 19 21.48 +/- 4.44 0.007% * 0.5024% (0.25 0.02 0.02) = 0.000% QG2 VAL 87 - HG13 ILE 19 21.77 +/- 4.16 0.004% * 0.4837% (0.24 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 LYS+ 120 38.15 +/-10.82 0.001% * 1.2754% (0.63 0.02 0.02) = 0.000% QG1 VAL 80 - HG13 ILE 19 17.30 +/- 3.03 0.009% * 0.1787% (0.09 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 LYS+ 120 40.40 +/-11.37 0.001% * 1.4671% (0.73 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 LYS+ 120 39.24 +/- 9.49 0.000% * 1.4064% (0.70 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 LYS+ 120 29.18 +/- 4.34 0.000% * 1.2065% (0.60 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB2 LYS+ 120 39.73 +/-10.19 0.000% * 1.5236% (0.76 0.02 0.02) = 0.000% QG2 VAL 99 - HB2 LYS+ 120 33.73 +/- 7.71 0.000% * 1.5236% (0.76 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 LYS+ 120 33.71 +/- 6.34 0.000% * 1.5752% (0.78 0.02 0.02) = 0.000% QG1 VAL 80 - HB2 LYS+ 120 33.96 +/- 7.48 0.000% * 0.5421% (0.27 0.02 0.02) = 0.000% QD1 ILE 100 - HB2 LYS+ 120 30.02 +/- 6.08 0.000% * 0.6448% (0.32 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 LYS+ 120 30.70 +/- 4.66 0.000% * 0.5991% (0.30 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 LYS+ 120 34.55 +/- 6.79 0.000% * 0.6592% (0.33 0.02 0.02) = 0.000% HG13 ILE 68 - HB2 LYS+ 120 43.12 +/- 8.88 0.000% * 1.5236% (0.76 0.02 0.02) = 0.000% HG LEU 74 - HB2 LYS+ 120 41.54 +/- 8.26 0.000% * 1.0501% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 120 - HG13 ILE 19 44.89 +/-12.14 0.000% * 0.5194% (0.26 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 LYS+ 120 43.68 +/-13.89 0.000% * 0.2377% (0.12 0.02 0.02) = 0.000% QG1 VAL 122 - HG13 ILE 19 40.98 +/-10.25 0.000% * 0.1146% (0.06 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2499 (0.92, 0.92, 28.38 ppm): 3 diagonal assignments: HG13 ILE 68 - HG13 ILE 68 (0.26) kept HG12 ILE 68 - HG12 ILE 68 (0.14) kept QD1 LEU 67 - QD1 LEU 67 (0.09) kept Peak 2500 (0.73, 0.92, 28.40 ppm): 30 chemical-shift based assignments, quality = 0.519, support = 3.5, residual support = 31.2: O QD1 ILE 68 - HG13 ILE 68 2.14 +/- 0.02 47.071% * 56.0560% (0.57 3.77 31.26) = 61.228% kept O QD1 ILE 68 - HG12 ILE 68 2.14 +/- 0.01 47.073% * 35.4403% (0.44 3.08 31.26) = 38.712% kept HG LEU 74 - HG12 ILE 68 5.41 +/- 0.96 0.459% * 2.6909% (0.08 1.37 9.71) = 0.029% HG LEU 74 - HG13 ILE 68 4.87 +/- 0.71 0.523% * 2.1273% (0.10 0.84 9.71) = 0.026% QG2 ILE 48 - QD1 LEU 67 5.19 +/- 1.99 3.740% * 0.0465% (0.09 0.02 11.97) = 0.004% HG3 LYS+ 66 - QD1 LEU 67 5.76 +/- 1.07 0.217% * 0.0899% (0.17 0.02 8.75) = 0.000% HG3 LYS+ 66 - HG13 ILE 68 6.94 +/- 0.99 0.062% * 0.2585% (0.49 0.02 0.45) = 0.000% HG3 LYS+ 66 - HG12 ILE 68 6.82 +/- 1.16 0.071% * 0.2000% (0.38 0.02 0.45) = 0.000% QD1 ILE 68 - QD1 LEU 67 6.32 +/- 0.93 0.125% * 0.1034% (0.20 0.02 35.60) = 0.000% QG2 ILE 48 - HG13 ILE 68 7.78 +/- 1.79 0.085% * 0.1336% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 44 - QD1 LEU 67 9.55 +/- 3.31 0.397% * 0.0182% (0.03 0.02 0.02) = 0.000% QG2 ILE 48 - HG12 ILE 68 8.17 +/- 1.88 0.059% * 0.1034% (0.20 0.02 0.02) = 0.000% QG2 ILE 101 - HG13 ILE 68 7.44 +/- 1.02 0.039% * 0.1016% (0.19 0.02 0.02) = 0.000% QG2 ILE 101 - HG12 ILE 68 7.95 +/- 1.32 0.038% * 0.0787% (0.15 0.02 0.02) = 0.000% QG2 VAL 40 - QD1 LEU 67 12.36 +/- 3.43 0.017% * 0.0930% (0.18 0.02 0.02) = 0.000% QD1 LEU 9 - QD1 LEU 67 17.24 +/- 4.84 0.003% * 0.1001% (0.19 0.02 0.02) = 0.000% QD2 LEU 9 - QD1 LEU 67 17.25 +/- 4.54 0.002% * 0.1034% (0.20 0.02 0.02) = 0.000% QG2 ILE 101 - QD1 LEU 67 10.29 +/- 1.38 0.006% * 0.0354% (0.07 0.02 0.02) = 0.000% QD1 LEU 9 - HG13 ILE 68 17.17 +/- 3.66 0.001% * 0.2876% (0.55 0.02 0.02) = 0.000% HG LEU 74 - QD1 LEU 67 9.18 +/- 0.61 0.008% * 0.0177% (0.03 0.02 2.05) = 0.000% QD2 LEU 9 - HG13 ILE 68 17.16 +/- 3.53 0.000% * 0.2973% (0.57 0.02 0.02) = 0.000% QD1 LEU 9 - HG12 ILE 68 17.74 +/- 3.95 0.000% * 0.2226% (0.43 0.02 0.02) = 0.000% QD2 LEU 9 - HG12 ILE 68 17.77 +/- 3.84 0.000% * 0.2301% (0.44 0.02 0.02) = 0.000% QG2 VAL 40 - HG13 ILE 68 17.46 +/- 2.71 0.000% * 0.2672% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 44 - HG13 ILE 68 14.48 +/- 2.69 0.001% * 0.0522% (0.10 0.02 0.02) = 0.000% QG2 VAL 40 - HG12 ILE 68 17.94 +/- 2.70 0.000% * 0.2068% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 44 - HG12 ILE 68 15.04 +/- 2.79 0.001% * 0.0404% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 120 - QD1 LEU 67 40.02 +/- 9.84 0.000% * 0.0981% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 120 - HG13 ILE 68 44.07 +/- 9.15 0.000% * 0.2819% (0.54 0.02 0.02) = 0.000% HG2 LYS+ 120 - HG12 ILE 68 44.08 +/- 9.16 0.000% * 0.2181% (0.42 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 2501 (0.71, 3.92, 69.55 ppm): 14 chemical-shift based assignments, quality = 0.187, support = 1.21, residual support = 7.39: QG2 VAL 94 - HB THR 96 4.36 +/- 1.22 53.432% * 52.1598% (0.19 1.32 8.41) = 87.661% kept QD1 ILE 19 - HB THR 96 9.21 +/- 4.26 13.713% * 24.5698% (0.22 0.52 0.12) = 10.598% kept HG12 ILE 19 - HB THR 96 10.79 +/- 4.75 2.516% * 9.3697% (0.17 0.26 0.12) = 0.742% QG2 ILE 101 - HB THR 96 7.06 +/- 2.28 8.826% * 2.0927% (0.49 0.02 0.02) = 0.581% QD1 ILE 68 - HB THR 96 8.00 +/- 2.97 13.282% * 0.6517% (0.15 0.02 0.02) = 0.272% HG LEU 74 - HB THR 96 7.24 +/- 2.07 5.764% * 0.2885% (0.07 0.02 0.02) = 0.052% QG2 ILE 48 - HB THR 96 10.40 +/- 2.63 0.522% * 1.9973% (0.47 0.02 0.02) = 0.033% HB2 LEU 9 - HB THR 96 17.61 +/- 4.84 0.380% * 1.9491% (0.46 0.02 0.02) = 0.023% QD2 LEU 9 - HB THR 96 15.63 +/- 4.16 0.704% * 0.6517% (0.15 0.02 0.02) = 0.014% HG2 PRO 59 - HB THR 96 17.67 +/- 3.88 0.152% * 1.9491% (0.46 0.02 0.02) = 0.009% HG LEU 67 - HB THR 96 12.79 +/- 2.55 0.133% * 1.8936% (0.45 0.02 0.02) = 0.008% QD1 LEU 9 - HB THR 96 15.70 +/- 3.88 0.565% * 0.3698% (0.09 0.02 0.02) = 0.007% QG2 VAL 40 - HB THR 96 18.76 +/- 3.63 0.008% * 1.1109% (0.26 0.02 0.02) = 0.000% HG2 LYS+ 120 - HB THR 96 44.30 +/- 8.82 0.000% * 0.9466% (0.22 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 1 structures by 0.07 A, kept. Peak 2502 (0.68, 1.68, 28.25 ppm): 9 chemical-shift based assignments, quality = 0.469, support = 0.02, residual support = 0.02: QG1 VAL 62 - HD3 LYS+ 55 10.00 +/- 3.35 15.565% * 14.8676% (0.54 0.02 0.02) = 25.945% kept QG2 VAL 94 - HD3 LYS+ 55 9.58 +/- 1.89 12.852% * 17.9189% (0.65 0.02 0.02) = 25.819% kept HG2 PRO 59 - HD3 LYS+ 55 10.42 +/- 3.23 16.717% * 8.3244% (0.30 0.02 0.02) = 15.601% kept QG2 ILE 101 - HD3 LYS+ 55 8.75 +/- 2.62 31.269% * 3.6745% (0.13 0.02 0.02) = 12.881% kept QD1 ILE 19 - HD3 LYS+ 55 13.60 +/- 2.75 4.360% * 17.1399% (0.63 0.02 0.02) = 8.378% kept HG12 ILE 19 - HD3 LYS+ 55 15.72 +/- 3.44 2.211% * 18.1998% (0.66 0.02 0.02) = 4.512% kept QG2 ILE 48 - HD3 LYS+ 55 8.96 +/- 1.80 14.192% * 2.5128% (0.09 0.02 0.02) = 3.998% kept HG LEU 67 - HD3 LYS+ 55 11.88 +/- 2.37 2.757% * 9.0377% (0.33 0.02 0.02) = 2.793% kept HB2 LEU 9 - HD3 LYS+ 55 22.97 +/- 4.00 0.077% * 8.3244% (0.30 0.02 0.02) = 0.072% Distance limit 4.54 A violated in 14 structures by 1.24 A, eliminated. Peak unassigned. Peak 2503 (0.69, 0.68, 28.19 ppm): 1 diagonal assignment: HG12 ILE 19 - HG12 ILE 19 (0.41) kept Peak 2504 (0.29, 1.63, 28.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2505 (0.01, 0.68, 28.20 ppm): 1 chemical-shift based assignment, quality = 0.39, support = 3.51, residual support = 22.4: O QG2 ILE 19 - HG12 ILE 19 2.92 +/- 0.33 100.000% *100.0000% (0.39 3.51 22.42) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2506 (8.94, 3.92, 69.46 ppm): 5 chemical-shift based assignments, quality = 0.269, support = 2.8, residual support = 7.86: O HN THR 96 - HB THR 96 2.95 +/- 0.55 69.164% * 76.5366% (0.29 2.89 8.57) = 89.470% kept HN MET 97 - HB THR 96 3.85 +/- 0.69 27.939% * 22.2814% (0.12 2.03 1.84) = 10.522% kept HN LEU 17 - HB THR 96 8.04 +/- 3.02 2.642% * 0.1332% (0.07 0.02 0.02) = 0.006% HN PHE 21 - HB THR 96 15.43 +/- 4.91 0.249% * 0.5331% (0.29 0.02 0.02) = 0.002% HN ARG+ 22 - HB THR 96 18.09 +/- 4.75 0.005% * 0.5156% (0.28 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 2507 (7.08, 4.39, 69.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2508 (4.83, 3.92, 69.48 ppm): 2 chemical-shift based assignments, quality = 0.283, support = 0.671, residual support = 1.84: HA MET 97 - HB THR 96 5.50 +/- 0.42 99.893% * 98.2818% (0.28 0.67 1.84) = 99.998% kept HA GLU- 107 - HB THR 96 18.93 +/- 3.07 0.107% * 1.7182% (0.17 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.18 A, kept. Peak 2509 (4.48, 1.22, 28.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2511 (3.92, 3.92, 69.47 ppm): 1 diagonal assignment: HB THR 96 - HB THR 96 (0.31) kept Peak 2522 (1.65, 0.80, 27.97 ppm): 34 chemical-shift based assignments, quality = 0.291, support = 2.55, residual support = 17.8: O HB2 LEU 67 - QD2 LEU 67 3.20 +/- 0.02 26.801% * 13.7285% (0.14 3.01 24.02) = 58.730% kept HG2 LYS+ 66 - QD2 LEU 67 5.25 +/- 1.16 5.101% * 39.0907% (0.58 2.05 8.75) = 31.827% kept O HB ILE 100 - HG12 ILE 100 2.83 +/- 0.19 56.004% * 0.4881% (0.01 1.02 14.47) = 4.364% kept HD3 LYS+ 66 - QD2 LEU 67 6.53 +/- 0.91 0.587% * 29.0702% (0.72 1.23 8.75) = 2.722% kept HD3 PRO 52 - QD2 LEU 67 6.29 +/- 1.22 0.941% * 13.2464% (0.16 2.55 1.32) = 1.989% kept HB3 GLU- 18 - QD2 LEU 67 10.01 +/- 3.38 6.427% * 0.2429% (0.37 0.02 0.02) = 0.249% HB2 GLU- 18 - QD2 LEU 67 9.63 +/- 3.25 2.190% * 0.2649% (0.40 0.02 0.02) = 0.093% HD3 LYS+ 55 - QD2 LEU 67 8.91 +/- 2.09 0.884% * 0.1035% (0.16 0.02 0.02) = 0.015% HB2 HIS+ 8 - HG12 ILE 100 17.98 +/- 8.57 0.382% * 0.0703% (0.11 0.02 0.02) = 0.004% HB3 MET 97 - QD2 LEU 67 12.04 +/- 2.55 0.039% * 0.5701% (0.87 0.02 0.02) = 0.004% HB2 HIS+ 8 - QD2 LEU 67 19.18 +/- 5.12 0.013% * 0.5855% (0.90 0.02 0.02) = 0.001% HB VAL 99 - HG12 ILE 100 7.01 +/- 0.58 0.299% * 0.0124% (0.02 0.02 10.55) = 0.001% HG12 ILE 101 - QD2 LEU 67 10.58 +/- 1.75 0.033% * 0.0911% (0.14 0.02 0.02) = 0.000% HG12 ILE 101 - HG12 ILE 100 7.38 +/- 0.85 0.225% * 0.0109% (0.02 0.02 7.70) = 0.000% HG3 ARG+ 84 - QD2 LEU 67 15.88 +/- 1.97 0.003% * 0.5855% (0.90 0.02 0.02) = 0.000% HB3 ARG+ 22 - QD2 LEU 67 17.15 +/- 3.49 0.002% * 0.5453% (0.83 0.02 0.02) = 0.000% HB VAL 99 - QD2 LEU 67 13.17 +/- 1.97 0.008% * 0.1035% (0.16 0.02 0.02) = 0.000% HB3 MET 97 - HG12 ILE 100 12.32 +/- 0.89 0.009% * 0.0685% (0.10 0.02 0.02) = 0.000% HB2 GLU- 18 - HG12 ILE 100 14.04 +/- 3.24 0.013% * 0.0318% (0.05 0.02 0.02) = 0.000% HB3 GLU- 18 - HG12 ILE 100 14.34 +/- 3.43 0.011% * 0.0292% (0.04 0.02 0.02) = 0.000% HG LEU 23 - QD2 LEU 67 18.52 +/- 3.94 0.002% * 0.1169% (0.18 0.02 0.02) = 0.000% HB3 ARG+ 22 - HG12 ILE 100 20.98 +/- 5.89 0.003% * 0.0655% (0.10 0.02 0.02) = 0.000% HB ILE 100 - QD2 LEU 67 15.52 +/- 1.63 0.002% * 0.0799% (0.12 0.02 0.02) = 0.000% HD3 PRO 52 - HG12 ILE 100 12.58 +/- 1.53 0.012% * 0.0125% (0.02 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG12 ILE 100 19.24 +/- 3.83 0.001% * 0.0703% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 66 - HG12 ILE 100 17.70 +/- 2.27 0.001% * 0.0568% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 66 - HG12 ILE 100 17.68 +/- 2.18 0.001% * 0.0459% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG12 ILE 100 15.26 +/- 2.90 0.005% * 0.0124% (0.02 0.02 0.02) = 0.000% HG LEU 23 - HG12 ILE 100 23.92 +/- 5.32 0.001% * 0.0140% (0.02 0.02 0.02) = 0.000% HB2 LEU 67 - HG12 ILE 100 20.39 +/- 1.52 0.000% * 0.0109% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 120 - QD2 LEU 67 38.92 +/- 9.22 0.000% * 0.1315% (0.20 0.02 0.02) = 0.000% HB3 MET 126 - QD2 LEU 67 50.31 +/-10.94 0.000% * 0.3822% (0.58 0.02 0.02) = 0.000% HD2 LYS+ 120 - HG12 ILE 100 38.04 +/- 8.24 0.000% * 0.0158% (0.02 0.02 0.02) = 0.000% HB3 MET 126 - HG12 ILE 100 52.09 +/-10.45 0.000% * 0.0459% (0.07 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 2523 (1.40, 1.22, 28.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2524 (1.23, 1.40, 27.99 ppm): 2 chemical-shift based assignments, quality = 0.256, support = 0.02, residual support = 0.02: HD2 LYS+ 111 - HB2 LYS+ 120 26.25 +/- 3.01 87.951% * 44.8528% (0.25 0.02 0.02) = 85.584% kept HG LEU 74 - HB2 LYS+ 120 41.54 +/- 8.26 12.049% * 55.1472% (0.30 0.02 0.02) = 14.416% kept Distance limit 3.92 A violated in 20 structures by 21.71 A, eliminated. Peak unassigned. Peak 2525 (1.22, 1.22, 27.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2526 (1.21, 0.80, 27.93 ppm): 6 chemical-shift based assignments, quality = 0.283, support = 3.3, residual support = 31.5: HB ILE 68 - QD2 LEU 67 4.29 +/- 0.30 95.042% * 25.8182% (0.20 3.43 35.60) = 87.784% kept HG LEU 74 - QD2 LEU 67 7.30 +/- 0.57 4.657% * 73.3256% (0.84 2.37 2.05) = 12.215% kept HG LEU 74 - HG12 ILE 100 12.57 +/- 1.08 0.177% * 0.0769% (0.10 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG12 ILE 100 18.96 +/- 5.61 0.080% * 0.0839% (0.11 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 67 24.55 +/- 3.06 0.004% * 0.6768% (0.92 0.02 0.02) = 0.000% HB ILE 68 - HG12 ILE 100 16.13 +/- 1.26 0.040% * 0.0187% (0.03 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.03 A, kept. Peak 2527 (0.84, 1.40, 27.94 ppm): 17 chemical-shift based assignments, quality = 0.155, support = 0.0195, residual support = 0.0195: HG2 LYS+ 117 - HB2 LYS+ 120 10.16 +/- 1.51 54.344% * 7.1222% (0.17 1.00 0.02 0.02) = 58.558% kept HG3 LYS+ 117 - HB2 LYS+ 120 10.76 +/- 1.19 37.882% * 5.7540% (0.14 1.00 0.02 0.02) = 32.978% kept HG2 LYS+ 113 - HB2 LYS+ 120 19.31 +/- 2.44 1.700% * 7.1222% (0.17 1.00 0.02 0.02) = 1.831% kept T QG2 ILE 100 - HB2 LYS+ 120 30.97 +/- 7.13 0.793% * 13.7239% (0.03 10.00 0.02 0.02) = 1.647% kept HG3 LYS+ 113 - HB2 LYS+ 120 19.73 +/- 2.84 1.732% * 5.3949% (0.13 1.00 0.02 0.02) = 1.414% kept QG2 VAL 13 - HB2 LYS+ 120 34.81 +/-10.07 0.937% * 7.7154% (0.19 1.00 0.02 0.02) = 1.094% kept QD1 ILE 100 - HB2 LYS+ 120 30.02 +/- 6.08 0.568% * 8.4651% (0.21 1.00 0.02 0.02) = 0.727% QD1 ILE 29 - HB2 LYS+ 120 36.43 +/-12.15 0.502% * 8.8159% (0.21 1.00 0.02 0.02) = 0.670% QG1 VAL 13 - HB2 LYS+ 120 34.65 +/- 9.53 0.456% * 8.4139% (0.20 1.00 0.02 0.02) = 0.581% QG1 VAL 94 - HB2 LYS+ 120 36.36 +/- 7.62 0.123% * 6.4588% (0.16 1.00 0.02 0.02) = 0.120% QD2 LEU 17 - HB2 LYS+ 120 34.69 +/- 6.83 0.132% * 4.3295% (0.11 1.00 0.02 0.02) = 0.086% HG3 LYS+ 111 - HB2 LYS+ 120 26.39 +/- 2.97 0.213% * 2.4730% (0.06 1.00 0.02 0.02) = 0.080% QD2 LEU 90 - HB2 LYS+ 120 39.12 +/- 8.86 0.119% * 3.3382% (0.08 1.00 0.02 0.02) = 0.060% QD2 LEU 67 - HB2 LYS+ 120 37.89 +/- 8.78 0.245% * 1.5577% (0.04 1.00 0.02 0.02) = 0.058% HB ILE 101 - HB2 LYS+ 120 39.37 +/- 8.01 0.058% * 4.3295% (0.11 1.00 0.02 0.02) = 0.038% QD1 LEU 90 - HB2 LYS+ 120 38.25 +/- 9.09 0.155% * 1.5577% (0.04 1.00 0.02 0.02) = 0.037% HG LEU 74 - HB2 LYS+ 120 41.54 +/- 8.26 0.041% * 3.4278% (0.08 1.00 0.02 0.02) = 0.021% Distance limit 4.33 A violated in 20 structures by 4.76 A, eliminated. Peak unassigned. Peak 2528 (0.83, 1.22, 27.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2529 (0.81, 0.81, 27.87 ppm): 1 diagonal assignment: QD2 LEU 67 - QD2 LEU 67 (0.99) kept Peak 2530 (0.48, 0.81, 27.90 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 2.56, residual support = 35.6: QG2 ILE 68 - QD2 LEU 67 3.88 +/- 0.70 99.065% * 95.5797% (0.13 2.56 35.60) = 99.956% kept QD2 LEU 43 - QD2 LEU 67 10.65 +/- 2.70 0.935% * 4.4203% (0.80 0.02 0.42) = 0.044% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 2531 (-0.04, 0.81, 27.84 ppm): 2 chemical-shift based assignments, quality = 0.545, support = 1.72, residual support = 2.05: QD1 LEU 74 - QD2 LEU 67 5.73 +/- 0.35 95.438% * 99.9487% (0.55 1.72 2.05) = 99.998% kept QD1 LEU 74 - HG12 ILE 100 10.48 +/- 1.44 4.562% * 0.0513% (0.02 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 3 structures by 0.29 A, kept. Peak 2532 (8.47, 0.72, 27.60 ppm): 12 chemical-shift based assignments, quality = 0.0413, support = 6.65, residual support = 95.9: HN LEU 74 - HG LEU 74 2.88 +/- 0.86 91.333% * 70.8637% (0.04 6.70 96.96) = 98.856% kept HN GLU- 18 - HG LEU 74 6.39 +/- 1.33 3.468% * 19.6067% (0.04 2.14 0.27) = 1.038% kept HN GLY 92 - HG2 PRO 59 17.18 +/- 5.25 3.456% * 1.8216% (0.36 0.02 0.02) = 0.096% HN GLY 92 - HG LEU 74 9.66 +/- 1.68 1.687% * 0.3299% (0.06 0.02 0.02) = 0.009% HN GLU- 18 - HG2 PRO 59 16.48 +/- 3.54 0.012% * 1.0132% (0.20 0.02 0.02) = 0.000% HN LEU 74 - HG2 PRO 59 15.87 +/- 2.15 0.010% * 1.1680% (0.23 0.02 0.02) = 0.000% HN GLU- 107 - HG LEU 74 13.78 +/- 1.53 0.019% * 0.3480% (0.07 0.02 0.02) = 0.000% HN LYS+ 113 - HG2 PRO 59 30.16 +/- 7.05 0.003% * 1.8216% (0.36 0.02 0.02) = 0.000% HN GLU- 107 - HG2 PRO 59 20.48 +/- 4.80 0.002% * 1.9214% (0.38 0.02 0.02) = 0.000% HN GLU- 10 - HG2 PRO 59 25.31 +/- 4.51 0.002% * 0.6569% (0.13 0.02 0.02) = 0.000% HN GLU- 10 - HG LEU 74 17.28 +/- 2.38 0.007% * 0.1190% (0.02 0.02 0.02) = 0.000% HN LYS+ 113 - HG LEU 74 25.22 +/- 4.20 0.002% * 0.3299% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2533 (4.46, 2.02, 27.61 ppm): 22 chemical-shift based assignments, quality = 0.166, support = 4.2, residual support = 21.6: O HA PRO 86 - HG3 PRO 86 3.97 +/- 0.00 46.468% * 49.8978% (0.15 1.00 4.98 21.63) = 50.178% kept O HA PRO 86 - HG2 PRO 86 3.88 +/- 0.00 53.455% * 43.0674% (0.19 1.00 3.41 21.63) = 49.821% kept T HA VAL 73 - HG2 PRO 86 16.72 +/- 2.95 0.019% * 2.0593% (0.15 10.00 0.02 0.02) = 0.001% T HD3 PRO 52 - HG2 PRO 86 19.56 +/- 1.98 0.004% * 0.8889% (0.07 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG3 PRO 86 19.83 +/- 2.03 0.004% * 0.7054% (0.05 10.00 0.02 0.02) = 0.000% HA VAL 73 - HG3 PRO 86 17.08 +/- 2.91 0.015% * 0.1634% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 50 - HG2 PRO 86 22.10 +/- 4.32 0.004% * 0.3015% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 50 - HG3 PRO 86 22.22 +/- 4.37 0.004% * 0.2392% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 103 - HG2 PRO 86 22.17 +/- 3.75 0.003% * 0.2194% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 101 - HG2 PRO 86 23.49 +/- 3.46 0.002% * 0.2789% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 103 - HG3 PRO 86 22.83 +/- 3.74 0.003% * 0.1741% (0.13 1.00 0.02 0.02) = 0.000% HA ILE 100 - HG2 PRO 86 23.75 +/- 3.19 0.002% * 0.2710% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 99 - HG2 PRO 86 24.65 +/- 3.52 0.001% * 0.2962% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG3 PRO 86 30.53 +/- 7.42 0.005% * 0.0740% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 101 - HG3 PRO 86 24.15 +/- 3.37 0.002% * 0.2213% (0.16 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 PRO 86 29.62 +/- 7.18 0.003% * 0.0933% (0.07 1.00 0.02 0.02) = 0.000% HA ILE 100 - HG3 PRO 86 24.46 +/- 3.06 0.001% * 0.2150% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 99 - HG3 PRO 86 25.24 +/- 3.28 0.001% * 0.2350% (0.17 1.00 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 PRO 86 30.01 +/- 5.88 0.001% * 0.1832% (0.13 1.00 0.02 0.02) = 0.000% HA LYS+ 32 - HG2 PRO 86 30.05 +/- 5.44 0.001% * 0.2309% (0.17 1.00 0.02 0.02) = 0.000% HB THR 24 - HG2 PRO 86 34.07 +/- 8.51 0.001% * 0.1031% (0.08 1.00 0.02 0.02) = 0.000% HB THR 24 - HG3 PRO 86 34.18 +/- 8.74 0.001% * 0.0818% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 2534 (4.29, 1.77, 27.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2535 (4.29, 1.66, 27.61 ppm): 26 chemical-shift based assignments, quality = 0.324, support = 1.98, residual support = 16.9: O HA ARG+ 84 - HG3 ARG+ 84 3.28 +/- 0.52 87.975% * 43.0692% (0.33 1.98 16.94) = 95.371% kept HA SER 85 - HG3 ARG+ 84 6.35 +/- 0.60 3.302% * 34.5248% (0.43 1.21 12.27) = 2.869% kept HD3 PRO 52 - HG12 ILE 101 6.39 +/- 1.29 5.235% * 12.9792% (0.06 3.25 22.38) = 1.710% kept HA LEU 90 - HG3 ARG+ 84 12.42 +/- 3.13 1.123% * 1.2614% (0.95 0.02 0.02) = 0.036% HA ALA 91 - HG3 ARG+ 84 13.08 +/- 3.39 0.242% * 0.6195% (0.46 0.02 0.02) = 0.004% HA VAL 73 - HG12 ILE 101 8.37 +/- 1.85 0.657% * 0.1535% (0.12 0.02 0.11) = 0.003% HA PRO 52 - HG12 ILE 101 8.63 +/- 1.83 0.818% * 0.0909% (0.07 0.02 22.38) = 0.002% HA VAL 73 - HG3 ARG+ 84 12.39 +/- 1.79 0.057% * 0.9634% (0.72 0.02 0.02) = 0.001% HA PRO 104 - HG12 ILE 101 9.65 +/- 1.42 0.220% * 0.1624% (0.12 0.02 0.02) = 0.001% HA THR 106 - HG12 ILE 101 11.35 +/- 2.38 0.153% * 0.1819% (0.14 0.02 0.02) = 0.001% HA PRO 104 - HG3 ARG+ 84 15.99 +/- 3.57 0.027% * 1.0191% (0.76 0.02 0.02) = 0.001% HA THR 106 - HG3 ARG+ 84 16.97 +/- 4.39 0.020% * 1.1414% (0.86 0.02 0.02) = 0.001% HA VAL 65 - HG3 ARG+ 84 22.39 +/- 4.29 0.022% * 0.4777% (0.36 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 ARG+ 84 15.44 +/- 1.24 0.012% * 0.5015% (0.38 0.02 0.02) = 0.000% HD3 PRO 59 - HG12 ILE 101 14.93 +/- 3.09 0.065% * 0.0909% (0.07 0.02 0.02) = 0.000% HA PRO 52 - HG3 ARG+ 84 17.38 +/- 2.03 0.007% * 0.5706% (0.43 0.02 0.02) = 0.000% HD3 PRO 59 - HG3 ARG+ 84 22.88 +/- 3.91 0.006% * 0.5706% (0.43 0.02 0.02) = 0.000% HA ALA 91 - HG12 ILE 101 16.56 +/- 2.06 0.014% * 0.0987% (0.07 0.02 0.02) = 0.000% HA ILE 29 - HG3 ARG+ 84 25.76 +/- 4.72 0.002% * 0.6195% (0.46 0.02 0.02) = 0.000% HA ILE 29 - HG12 ILE 101 17.76 +/- 3.16 0.013% * 0.0987% (0.07 0.02 0.02) = 0.000% HA LEU 90 - HG12 ILE 101 18.69 +/- 1.82 0.004% * 0.2010% (0.15 0.02 0.02) = 0.000% HA ARG+ 84 - HG12 ILE 101 16.55 +/- 2.00 0.009% * 0.0692% (0.05 0.02 0.02) = 0.000% HA VAL 65 - HG12 ILE 101 17.54 +/- 1.97 0.006% * 0.0761% (0.06 0.02 0.02) = 0.000% HA SER 85 - HG12 ILE 101 19.10 +/- 1.93 0.004% * 0.0909% (0.07 0.02 0.02) = 0.000% HA PRO 112 - HG3 ARG+ 84 25.41 +/- 5.78 0.001% * 0.3173% (0.24 0.02 0.02) = 0.000% HA PRO 112 - HG12 ILE 101 21.73 +/- 4.91 0.005% * 0.0506% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2536 (3.90, 2.14, 27.77 ppm): 13 chemical-shift based assignments, quality = 0.308, support = 1.87, residual support = 4.99: T HD3 PRO 52 - HG2 PRO 104 7.57 +/- 2.17 19.622% * 93.4127% (0.31 10.00 1.97 5.38) = 92.209% kept HB2 SER 77 - HG2 PRO 104 7.62 +/- 3.81 24.937% * 4.1609% (0.38 1.00 0.71 0.42) = 5.220% kept HB3 SER 77 - HG2 PRO 104 7.10 +/- 3.31 27.144% * 1.8510% (0.18 1.00 0.66 0.42) = 2.528% kept HA LEU 74 - HG2 PRO 104 6.43 +/- 1.80 25.294% * 0.0277% (0.09 1.00 0.02 0.02) = 0.035% HA THR 96 - HG2 PRO 104 12.90 +/- 1.95 0.401% * 0.1069% (0.35 1.00 0.02 0.02) = 0.002% HA ILE 48 - HG2 PRO 104 12.85 +/- 2.76 0.865% * 0.0427% (0.14 1.00 0.02 0.02) = 0.002% HB THR 96 - HG2 PRO 104 12.38 +/- 2.61 0.772% * 0.0349% (0.11 1.00 0.02 0.02) = 0.001% HA LYS+ 44 - HG2 PRO 104 17.45 +/- 3.20 0.239% * 0.1118% (0.36 1.00 0.02 0.02) = 0.001% HB2 SER 85 - HG2 PRO 104 16.40 +/- 4.09 0.592% * 0.0277% (0.09 1.00 0.02 0.02) = 0.001% HD2 PRO 86 - HG2 PRO 104 17.74 +/- 3.40 0.132% * 0.0792% (0.26 1.00 0.02 0.02) = 0.001% HD2 PRO 116 - HG2 PRO 104 27.56 +/- 3.62 0.003% * 0.0681% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 125 - HG2 PRO 104 50.37 +/- 9.48 0.000% * 0.0575% (0.19 1.00 0.02 0.02) = 0.000% HB3 CYS 121 - HG2 PRO 104 41.65 +/- 7.13 0.000% * 0.0189% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.04 A, kept. Peak 2537 (3.84, 2.02, 27.60 ppm): 20 chemical-shift based assignments, quality = 0.181, support = 4.9, residual support = 21.6: O HD3 PRO 86 - HG2 PRO 86 2.30 +/- 0.00 78.278% * 23.8016% (0.21 1.00 4.29 21.63) = 57.249% kept O T HD3 PRO 86 - HG3 PRO 86 2.91 +/- 0.00 19.024% * 73.1118% (0.14 10.00 5.71 21.63) = 42.737% kept T HB3 SER 88 - HG3 PRO 86 4.92 +/- 0.35 0.932% * 0.4167% (0.08 10.00 0.02 8.74) = 0.012% HA VAL 87 - HG3 PRO 86 5.42 +/- 0.48 0.510% * 0.0355% (0.07 1.00 0.02 14.06) = 0.001% HB3 SER 88 - HG2 PRO 86 6.36 +/- 0.42 0.196% * 0.0632% (0.12 1.00 0.02 8.74) = 0.000% HB2 SER 85 - HG3 PRO 86 5.44 +/- 0.61 0.592% * 0.0139% (0.03 1.00 0.02 4.12) = 0.000% HA VAL 87 - HG2 PRO 86 6.63 +/- 0.33 0.141% * 0.0538% (0.10 1.00 0.02 14.06) = 0.000% HB2 SER 85 - HG2 PRO 86 5.93 +/- 0.52 0.315% * 0.0210% (0.04 1.00 0.02 4.12) = 0.000% HA2 GLY 92 - HG2 PRO 86 13.47 +/- 2.79 0.004% * 0.0585% (0.11 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG2 PRO 86 19.56 +/- 1.98 0.000% * 0.8605% (0.16 10.00 0.02 0.02) = 0.000% HA2 GLY 92 - HG3 PRO 86 13.16 +/- 2.47 0.004% * 0.0386% (0.07 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG3 PRO 86 19.83 +/- 2.03 0.000% * 0.5675% (0.11 10.00 0.02 0.02) = 0.000% HA VAL 13 - HG2 PRO 86 22.05 +/- 5.34 0.001% * 0.0777% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 13 - HG3 PRO 86 22.39 +/- 5.33 0.001% * 0.0512% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG2 PRO 86 23.84 +/- 5.07 0.000% * 0.0628% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG3 PRO 86 23.94 +/- 5.12 0.000% * 0.0414% (0.08 1.00 0.02 0.02) = 0.000% T HD3 PRO 116 - HG2 PRO 86 37.17 +/- 8.51 0.000% * 0.3707% (0.07 10.00 0.02 0.02) = 0.000% HA LYS+ 44 - HG2 PRO 86 27.53 +/- 5.68 0.000% * 0.0658% (0.13 1.00 0.02 0.02) = 0.000% T HD3 PRO 116 - HG3 PRO 86 38.13 +/- 8.67 0.000% * 0.2445% (0.05 10.00 0.02 0.02) = 0.000% HA LYS+ 44 - HG3 PRO 86 27.49 +/- 5.70 0.000% * 0.0434% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2538 (3.61, 1.99, 27.56 ppm): 6 chemical-shift based assignments, quality = 0.332, support = 0.0198, residual support = 5.31: T HD3 PRO 52 - HG3 PRO 104 7.82 +/- 1.75 89.530% * 61.9762% (0.34 10.00 0.02 5.38) = 98.779% kept HA ILE 48 - HG3 PRO 104 12.96 +/- 2.60 7.299% * 6.1516% (0.33 1.00 0.02 0.02) = 0.799% T HD3 PRO 52 - HG2 PRO 86 19.56 +/- 1.98 0.732% * 21.6661% (0.12 10.00 0.02 0.02) = 0.282% HD2 PRO 112 - HG3 PRO 104 20.85 +/- 2.48 0.676% * 5.9689% (0.32 1.00 0.02 0.02) = 0.072% HA ILE 48 - HG2 PRO 86 23.84 +/- 5.07 1.409% * 2.1505% (0.12 1.00 0.02 0.02) = 0.054% HD2 PRO 112 - HG2 PRO 86 30.46 +/- 7.19 0.355% * 2.0867% (0.11 1.00 0.02 0.02) = 0.013% Distance limit 4.48 A violated in 19 structures by 3.38 A, eliminated. Peak unassigned. Peak 2539 (3.61, 1.93, 27.60 ppm): 5 chemical-shift based assignments, quality = 0.366, support = 1.12, residual support = 5.47: O HD2 PRO 112 - HG2 PRO 112 2.55 +/- 0.28 99.997% * 76.0941% (0.37 1.00 1.12 5.47) = 100.000% kept T HD3 PRO 52 - HG2 PRO 112 24.85 +/- 4.67 0.001% * 20.8679% (0.56 10.00 0.02 0.02) = 0.000% HD2 PRO 104 - HG2 PRO 112 20.82 +/- 3.52 0.001% * 0.6660% (0.18 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG2 PRO 112 28.85 +/- 6.55 0.000% * 2.0024% (0.54 1.00 0.02 0.02) = 0.000% HD2 PRO 31 - HG2 PRO 112 28.96 +/-10.60 0.001% * 0.3696% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 2540 (3.29, 1.46, 27.64 ppm): 8 chemical-shift based assignments, quality = 0.101, support = 7.44, residual support = 445.6: T HD3 PRO 52 - HG LEU 74 2.64 +/- 0.62 97.561% * 95.5284% (0.10 10.00 7.44 445.64) = 99.997% kept HD3 ARG+ 53 - HG LEU 74 7.05 +/- 1.56 2.387% * 0.0837% (0.09 1.00 0.02 0.26) = 0.002% T HD3 PRO 52 - HG LEU 90 15.00 +/- 2.54 0.013% * 2.8088% (0.30 10.00 0.02 0.02) = 0.000% HE3 LYS+ 63 - HG LEU 90 20.63 +/- 6.68 0.021% * 0.2369% (0.25 1.00 0.02 0.02) = 0.000% T HE3 LYS+ 63 - HG LEU 74 17.98 +/- 2.49 0.002% * 0.8057% (0.08 10.00 0.02 0.02) = 0.000% HA LEU 23 - HG LEU 90 28.11 +/- 7.34 0.008% * 0.2168% (0.23 1.00 0.02 0.02) = 0.000% HD3 ARG+ 53 - HG LEU 90 17.85 +/- 3.59 0.006% * 0.2460% (0.26 1.00 0.02 0.02) = 0.000% HA LEU 23 - HG LEU 74 22.21 +/- 2.54 0.001% * 0.0737% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2542 (3.18, 1.66, 27.58 ppm): 10 chemical-shift based assignments, quality = 0.874, support = 1.1, residual support = 17.2: O HD3 ARG+ 84 - HG3 ARG+ 84 2.61 +/- 0.26 98.662% * 21.4149% (0.91 1.00 1.00 16.94) = 95.608% kept T HD3 PRO 52 - HG12 ILE 101 6.39 +/- 1.29 1.321% * 73.4313% (0.16 10.00 3.25 22.38) = 4.391% kept T HD3 PRO 52 - HG3 ARG+ 84 15.44 +/- 1.24 0.003% * 4.5276% (0.96 10.00 0.02 0.02) = 0.001% HD3 ARG+ 84 - HG12 ILE 101 17.03 +/- 2.44 0.002% * 0.0695% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 34 - HG12 ILE 101 18.61 +/- 3.29 0.002% * 0.0504% (0.11 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG12 ILE 101 14.56 +/- 2.60 0.008% * 0.0144% (0.03 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 ARG+ 84 22.61 +/- 3.33 0.001% * 0.0888% (0.19 1.00 0.02 0.02) = 0.000% HB3 PHE 34 - HG3 ARG+ 84 27.42 +/- 2.66 0.000% * 0.3110% (0.66 1.00 0.02 0.02) = 0.000% HD3 PRO 35 - HG12 ILE 101 20.00 +/- 2.52 0.001% * 0.0129% (0.03 1.00 0.02 0.02) = 0.000% HD3 PRO 35 - HG3 ARG+ 84 28.45 +/- 2.80 0.000% * 0.0793% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 2546 (2.58, 2.14, 27.70 ppm): 4 chemical-shift based assignments, quality = 0.315, support = 1.97, residual support = 5.38: T HD3 PRO 52 - HG2 PRO 104 7.57 +/- 2.17 92.362% * 99.6595% (0.31 10.00 1.97 5.38) = 99.990% kept HA1 GLY 58 - HG2 PRO 104 14.11 +/- 3.83 6.502% * 0.1289% (0.40 1.00 0.02 0.02) = 0.009% HB2 PHE 34 - HG2 PRO 104 19.96 +/- 3.22 0.921% * 0.0799% (0.25 1.00 0.02 0.02) = 0.001% HB3 ASP- 36 - HG2 PRO 104 24.95 +/- 4.36 0.216% * 0.1317% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 13 structures by 2.36 A, eliminated. Peak unassigned. Peak 2547 (2.58, 2.08, 27.66 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 4.42, residual support = 48.4: T HD3 PRO 52 - HG3 ARG+ 53 4.29 +/- 0.74 99.046% * 99.5388% (0.61 10.00 4.42 48.36) = 99.999% kept HA1 GLY 58 - HG3 ARG+ 53 10.70 +/- 1.73 0.883% * 0.1270% (0.77 1.00 0.02 0.02) = 0.001% HB2 PHE 34 - HG3 ARG+ 53 17.99 +/- 2.24 0.032% * 0.0839% (0.51 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG3 PRO 86 19.83 +/- 2.03 0.017% * 0.0901% (0.05 10.00 0.02 0.02) = 0.000% HB3 ASP- 36 - HG3 ARG+ 53 22.63 +/- 3.32 0.010% * 0.1295% (0.79 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 PRO 86 25.01 +/- 3.97 0.005% * 0.0115% (0.07 1.00 0.02 0.02) = 0.000% HB2 PHE 34 - HG3 PRO 86 30.11 +/- 4.58 0.004% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 36 - HG3 PRO 86 33.59 +/- 6.36 0.003% * 0.0117% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 1 structures by 0.07 A, kept. Peak 2551 (2.30, 2.02, 27.54 ppm): 12 chemical-shift based assignments, quality = 0.0963, support = 4.66, residual support = 21.6: O HB3 PRO 86 - HG2 PRO 86 2.31 +/- 0.00 39.376% * 20.5259% (0.09 1.00 4.49 21.63) = 36.438% kept O HB2 PRO 86 - HG3 PRO 86 2.31 +/- 0.00 39.497% * 19.8820% (0.10 1.00 3.98 21.63) = 35.404% kept O HB2 PRO 86 - HG2 PRO 86 2.80 +/- 0.00 12.236% * 35.4771% (0.12 1.00 5.64 21.63) = 19.571% kept O HB3 PRO 86 - HG3 PRO 86 2.96 +/- 0.00 8.883% * 21.4443% (0.07 1.00 5.91 21.63) = 8.588% kept HB2 TYR 83 - HG2 PRO 86 10.63 +/- 0.95 0.005% * 0.0233% (0.02 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG2 PRO 86 19.56 +/- 1.98 0.000% * 0.7478% (0.07 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG3 PRO 86 19.83 +/- 2.03 0.000% * 0.5934% (0.06 10.00 0.02 0.02) = 0.000% HB2 TYR 83 - HG3 PRO 86 11.37 +/- 0.92 0.003% * 0.0185% (0.02 1.00 0.02 0.02) = 0.000% T HG3 GLU- 64 - HG3 PRO 86 26.73 +/- 5.64 0.000% * 1.0349% (0.10 10.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HG2 PRO 86 26.95 +/- 5.43 0.000% * 0.1304% (0.13 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 PRO 86 24.89 +/- 3.86 0.000% * 0.0682% (0.07 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 PRO 86 25.01 +/- 3.97 0.000% * 0.0541% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2557 (2.04, 1.63, 27.60 ppm): 30 chemical-shift based assignments, quality = 0.305, support = 2.79, residual support = 17.3: T HD3 PRO 52 - HG12 ILE 101 6.39 +/- 1.29 14.716% * 82.1708% (0.29 10.00 3.25 22.38) = 75.147% kept HB3 GLU- 75 - HG12 ILE 101 7.23 +/- 3.42 40.081% * 5.6871% (0.48 1.00 0.84 1.50) = 14.166% kept HG3 ARG+ 53 - HG12 ILE 101 5.67 +/- 2.38 41.734% * 4.1054% (0.14 1.00 2.16 2.25) = 10.648% kept HG3 PRO 86 - HG3 ARG+ 84 9.78 +/- 1.21 2.022% * 0.1245% (0.45 1.00 0.02 0.02) = 0.016% T HB3 LYS+ 110 - HG12 ILE 101 18.74 +/- 4.27 0.042% * 2.1285% (0.76 10.00 0.02 0.02) = 0.006% T HB2 LYS+ 44 - HG12 ILE 101 17.82 +/- 3.74 0.068% * 1.1425% (0.41 10.00 0.02 0.02) = 0.005% HB3 GLU- 107 - HG12 ILE 101 13.29 +/- 3.48 0.260% * 0.1947% (0.70 1.00 0.02 0.02) = 0.003% HB3 GLU- 75 - HG3 ARG+ 84 11.03 +/- 2.18 0.480% * 0.0791% (0.28 1.00 0.02 0.02) = 0.002% HB3 GLU- 10 - HG12 ILE 101 14.51 +/- 3.20 0.146% * 0.1884% (0.68 1.00 0.02 0.02) = 0.002% T HB3 LYS+ 110 - HG3 ARG+ 84 22.78 +/- 5.78 0.021% * 1.2454% (0.45 10.00 0.02 0.02) = 0.002% T HD3 PRO 52 - HG3 ARG+ 84 15.44 +/- 1.24 0.049% * 0.4808% (0.17 10.00 0.02 0.02) = 0.001% HB2 GLU- 45 - HG12 ILE 101 16.82 +/- 3.12 0.062% * 0.1814% (0.65 1.00 0.02 0.02) = 0.001% HB VAL 62 - HG12 ILE 101 15.50 +/- 2.98 0.040% * 0.2152% (0.77 1.00 0.02 0.02) = 0.001% HB3 GLU- 45 - HG12 ILE 101 16.39 +/- 2.67 0.042% * 0.1660% (0.60 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HG3 ARG+ 84 17.86 +/- 5.41 0.059% * 0.1139% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HG3 ARG+ 84 21.13 +/- 5.54 0.043% * 0.1102% (0.40 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 44 - HG3 ARG+ 84 26.13 +/- 4.76 0.005% * 0.6685% (0.24 10.00 0.02 0.02) = 0.000% HB VAL 62 - HG3 ARG+ 84 22.68 +/- 4.13 0.014% * 0.1259% (0.45 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HG12 ILE 101 22.46 +/- 2.39 0.006% * 0.2129% (0.76 1.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HG3 ARG+ 84 16.73 +/- 2.60 0.038% * 0.0223% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HG12 ILE 101 21.70 +/- 4.93 0.009% * 0.0741% (0.27 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 ARG+ 84 25.88 +/- 4.68 0.024% * 0.0251% (0.09 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HG12 ILE 101 22.63 +/- 5.10 0.006% * 0.0893% (0.32 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HG3 ARG+ 84 25.46 +/- 5.70 0.010% * 0.0433% (0.16 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HG12 ILE 101 20.22 +/- 2.10 0.009% * 0.0430% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 ARG+ 84 26.34 +/- 5.86 0.007% * 0.0522% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HG3 ARG+ 84 25.76 +/- 3.53 0.003% * 0.1061% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 ARG+ 84 25.20 +/- 3.37 0.003% * 0.0971% (0.35 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HG12 ILE 101 29.31 +/- 6.55 0.001% * 0.0670% (0.24 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 ARG+ 84 32.34 +/- 7.59 0.002% * 0.0392% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 2558 (2.03, 1.30, 27.57 ppm): 34 chemical-shift based assignments, quality = 0.149, support = 7.41, residual support = 444.0: T HD3 PRO 52 - HG LEU 74 2.64 +/- 0.62 88.605% * 76.6209% (0.15 10.00 7.44 445.64) = 99.641% kept HD3 PRO 52 - QB ALA 103 5.84 +/- 0.83 1.840% * 12.6476% (0.12 1.00 4.06 20.60) = 0.342% HB3 GLU- 75 - QB ALA 103 7.11 +/- 2.31 5.108% * 0.0945% (0.18 1.00 0.02 0.02) = 0.007% T HB VAL 62 - HG LEU 74 12.54 +/- 2.84 0.101% * 1.8315% (0.36 10.00 0.02 0.02) = 0.003% HB3 GLU- 75 - HG LEU 74 6.65 +/- 0.82 1.055% * 0.1163% (0.23 1.00 0.02 5.31) = 0.002% HB2 LYS+ 44 - QB ALA 103 14.46 +/- 3.09 0.896% * 0.1204% (0.23 1.00 0.02 0.02) = 0.002% T HB VAL 105 - HG LEU 74 10.67 +/- 2.18 0.199% * 0.4547% (0.09 10.00 0.02 0.02) = 0.001% HB VAL 105 - QB ALA 103 6.37 +/- 1.09 1.239% * 0.0369% (0.07 1.00 0.02 0.02) = 0.001% HB2 GLU- 45 - QB ALA 103 13.63 +/- 2.86 0.418% * 0.1073% (0.21 1.00 0.02 0.02) = 0.001% HB VAL 62 - QB ALA 103 11.59 +/- 3.09 0.152% * 0.1487% (0.29 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - QB ALA 103 13.29 +/- 2.89 0.103% * 0.1531% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - QB ALA 103 9.69 +/- 1.34 0.095% * 0.1644% (0.32 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 44 - HG LEU 74 15.83 +/- 3.60 0.008% * 1.4830% (0.29 10.00 0.02 0.02) = 0.000% T HG3 PRO 86 - HG LEU 74 18.16 +/- 2.06 0.003% * 1.7715% (0.35 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 110 - HG LEU 74 20.70 +/- 3.16 0.001% * 2.0242% (0.39 10.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - QB ALA 103 11.47 +/- 2.62 0.063% * 0.0328% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HG LEU 74 14.87 +/- 2.13 0.010% * 0.2024% (0.39 1.00 0.02 0.02) = 0.000% HB2 HIS+ 14 - HG LEU 74 11.65 +/- 1.55 0.041% * 0.0404% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLU- 45 - HG LEU 74 14.35 +/- 2.41 0.007% * 0.1885% (0.37 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - QB ALA 103 15.04 +/- 2.76 0.008% * 0.1644% (0.32 1.00 0.02 0.02) = 0.000% T HG2 PRO 86 - HG LEU 74 17.80 +/- 2.08 0.003% * 0.3151% (0.06 10.00 0.02 0.02) = 0.000% HB3 GLU- 10 - QB ALA 103 14.83 +/- 2.23 0.007% * 0.1139% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HG LEU 74 14.87 +/- 2.55 0.006% * 0.1321% (0.26 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HG LEU 74 16.05 +/- 2.69 0.005% * 0.1403% (0.27 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - QB ALA 103 14.84 +/- 2.77 0.011% * 0.0566% (0.11 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - QB ALA 103 18.37 +/- 2.36 0.003% * 0.1439% (0.28 1.00 0.02 0.02) = 0.000% HG2 GLU- 64 - HG LEU 74 16.91 +/- 2.38 0.004% * 0.0697% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - QB ALA 103 17.87 +/- 3.11 0.003% * 0.0873% (0.17 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - QB ALA 103 18.65 +/- 3.24 0.002% * 0.1006% (0.20 1.00 0.02 0.02) = 0.000% HG2 PRO 86 - QB ALA 103 17.87 +/- 2.38 0.003% * 0.0256% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 112 - HG LEU 74 23.80 +/- 4.08 0.001% * 0.1074% (0.21 1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HG LEU 74 24.79 +/- 4.17 0.000% * 0.1239% (0.24 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - QB ALA 103 24.08 +/- 4.60 0.001% * 0.0807% (0.16 1.00 0.02 0.02) = 0.000% HG2 PRO 116 - HG LEU 74 31.41 +/- 5.77 0.000% * 0.0994% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 2568 (2.01, 2.01, 27.51 ppm): 1 diagonal assignment: HG2 PRO 86 - HG2 PRO 86 (0.12) kept Peak 2569 (1.85, 1.46, 27.62 ppm): 18 chemical-shift based assignments, quality = 0.0286, support = 7.4, residual support = 443.2: T HD3 PRO 52 - HG LEU 74 2.64 +/- 0.62 94.610% * 67.4024% (0.03 10.00 7.44 445.64) = 99.456% kept HB VAL 73 - HG LEU 74 5.72 +/- 1.08 2.995% * 10.8428% (0.03 1.00 2.76 16.49) = 0.506% T HB3 LYS+ 72 - HG LEU 74 6.99 +/- 0.93 0.626% * 2.4085% (0.10 10.00 0.02 0.02) = 0.024% HB2 PRO 104 - HG LEU 90 16.56 +/- 5.60 0.582% * 0.5398% (0.23 1.00 0.02 0.02) = 0.005% T HB2 LYS+ 66 - HG LEU 74 9.92 +/- 1.38 0.087% * 2.4085% (0.10 10.00 0.02 0.02) = 0.003% HB2 PRO 104 - HG LEU 74 8.48 +/- 1.88 0.859% * 0.2350% (0.10 1.00 0.02 0.02) = 0.003% HB2 LYS+ 66 - HG LEU 90 16.13 +/- 4.26 0.074% * 0.5531% (0.24 1.00 0.02 0.02) = 0.001% HB VAL 73 - HG LEU 90 13.52 +/- 3.72 0.113% * 0.1805% (0.08 1.00 0.02 0.02) = 0.000% T HB3 PRO 59 - HG LEU 90 21.46 +/- 5.33 0.004% * 4.8841% (0.21 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG LEU 90 15.00 +/- 2.54 0.012% * 1.5480% (0.07 10.00 0.02 0.02) = 0.000% T HB2 PRO 59 - HG LEU 90 21.61 +/- 5.47 0.004% * 3.7826% (0.16 10.00 0.02 0.02) = 0.000% HB3 LYS+ 72 - HG LEU 90 14.49 +/- 3.37 0.023% * 0.5531% (0.24 1.00 0.02 0.02) = 0.000% T HB3 PRO 59 - HG LEU 74 15.67 +/- 1.89 0.004% * 2.1266% (0.09 10.00 0.02 0.02) = 0.000% T HB2 PRO 59 - HG LEU 74 16.02 +/- 1.79 0.004% * 1.6470% (0.07 10.00 0.02 0.02) = 0.000% HG3 PRO 112 - HG LEU 90 30.99 +/- 6.16 0.000% * 0.4884% (0.21 1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HG LEU 74 23.74 +/- 4.06 0.001% * 0.2127% (0.09 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HG LEU 74 36.94 +/- 5.80 0.000% * 0.0567% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HG LEU 90 42.91 +/- 7.82 0.000% * 0.1302% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 2570 (1.73, 2.03, 27.51 ppm): 21 chemical-shift based assignments, quality = 0.0269, support = 4.4, residual support = 48.2: HD3 PRO 52 - HG3 ARG+ 53 4.29 +/- 0.74 72.349% * 85.9910% (0.03 4.42 48.36) = 99.645% kept HB2 GLN 16 - HG3 ARG+ 53 7.67 +/- 2.07 9.904% * 1.2085% (0.08 0.02 0.02) = 0.192% HB3 GLU- 50 - HG3 ARG+ 53 8.35 +/- 1.28 2.351% * 1.8311% (0.13 0.02 0.02) = 0.069% HB VAL 94 - HG3 ARG+ 53 7.55 +/- 1.98 6.191% * 0.4159% (0.03 0.02 0.02) = 0.041% HB ILE 48 - HG3 ARG+ 53 10.10 +/- 1.98 1.137% * 1.5604% (0.11 0.02 0.02) = 0.028% HB2 ARG+ 84 - HG2 PRO 86 7.03 +/- 0.97 5.800% * 0.1482% (0.01 0.02 0.02) = 0.014% HB2 ARG+ 84 - HG3 PRO 86 8.09 +/- 0.78 1.966% * 0.2966% (0.02 0.02 0.02) = 0.009% HB VAL 94 - HG2 PRO 86 17.15 +/- 3.02 0.132% * 0.1884% (0.01 0.02 0.02) = 0.000% HB VAL 94 - HG3 PRO 86 17.29 +/- 2.85 0.058% * 0.3771% (0.03 0.02 0.02) = 0.000% HB3 GLU- 50 - HG3 PRO 86 22.42 +/- 4.89 0.012% * 1.6601% (0.12 0.02 0.02) = 0.000% HB2 GLN 16 - HG3 PRO 86 21.66 +/- 3.80 0.010% * 1.0956% (0.08 0.02 0.02) = 0.000% HB3 GLU- 50 - HG2 PRO 86 22.27 +/- 4.73 0.012% * 0.8295% (0.06 0.02 0.02) = 0.000% HB ILE 48 - HG3 PRO 86 24.11 +/- 4.53 0.006% * 1.4146% (0.10 0.02 0.02) = 0.000% HB2 ARG+ 84 - HG3 ARG+ 53 17.86 +/- 2.49 0.022% * 0.3272% (0.02 0.02 0.02) = 0.000% HB2 GLN 16 - HG2 PRO 86 21.32 +/- 3.79 0.010% * 0.5475% (0.04 0.02 0.02) = 0.000% HB ILE 48 - HG2 PRO 86 24.08 +/- 4.48 0.006% * 0.7069% (0.05 0.02 0.02) = 0.000% HB2 HIS+ 7 - HG3 ARG+ 53 21.63 +/- 4.27 0.009% * 0.3697% (0.03 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 PRO 86 19.83 +/- 2.03 0.009% * 0.3529% (0.02 0.02 0.02) = 0.000% HD3 PRO 52 - HG2 PRO 86 19.56 +/- 1.98 0.010% * 0.1763% (0.01 0.02 0.02) = 0.000% HB2 HIS+ 7 - HG3 PRO 86 30.23 +/- 7.07 0.002% * 0.3352% (0.02 0.02 0.02) = 0.000% HB2 HIS+ 7 - HG2 PRO 86 30.09 +/- 6.98 0.002% * 0.1675% (0.01 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 3 structures by 0.29 A, kept. Peak 2571 (1.67, 1.46, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.0198, support = 7.42, residual support = 444.7: T HD3 PRO 52 - HG LEU 74 2.64 +/- 0.62 95.466% * 49.2522% (0.02 10.00 7.44 445.64) = 99.778% kept T HG3 ARG+ 84 - HG LEU 90 12.32 +/- 3.97 1.056% * 5.4900% (0.22 10.00 0.02 0.02) = 0.123% T HG2 LYS+ 66 - HG LEU 74 7.81 +/- 1.52 0.563% * 2.7115% (0.11 10.00 0.02 0.02) = 0.032% T HB2 GLU- 18 - HG LEU 74 8.19 +/- 1.26 0.463% * 2.5649% (0.10 10.00 0.02 0.27) = 0.025% HD3 LYS+ 66 - HG LEU 90 14.65 +/- 4.40 0.918% * 0.7296% (0.29 1.00 0.02 0.02) = 0.014% T HB3 GLU- 18 - HG LEU 74 9.00 +/- 1.29 0.219% * 2.5030% (0.10 10.00 0.02 0.27) = 0.012% HD3 LYS+ 66 - HG LEU 74 7.98 +/- 1.75 0.715% * 0.2617% (0.11 1.00 0.02 0.02) = 0.004% T HB3 GLU- 18 - HG LEU 90 18.73 +/- 4.57 0.018% * 6.9792% (0.28 10.00 0.02 0.02) = 0.003% T HB2 GLU- 18 - HG LEU 90 17.97 +/- 4.35 0.017% * 7.1519% (0.29 10.00 0.02 0.02) = 0.003% T HB3 MET 97 - HG LEU 74 10.25 +/- 1.46 0.070% * 1.3198% (0.05 10.00 0.02 0.02) = 0.002% HG2 LYS+ 66 - HG LEU 90 14.97 +/- 3.90 0.118% * 0.7560% (0.30 1.00 0.02 0.02) = 0.002% HD3 LYS+ 55 - HG LEU 74 9.51 +/- 1.53 0.239% * 0.1754% (0.07 1.00 0.02 0.02) = 0.001% T HG3 ARG+ 84 - HG LEU 74 13.47 +/- 1.42 0.016% * 1.9689% (0.08 10.00 0.02 0.02) = 0.001% HD3 LYS+ 55 - HG LEU 90 17.83 +/- 5.58 0.038% * 0.4891% (0.20 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG LEU 90 15.00 +/- 2.54 0.012% * 1.3733% (0.06 10.00 0.02 0.02) = 0.000% HB VAL 99 - HG LEU 74 10.44 +/- 1.18 0.062% * 0.1754% (0.07 1.00 0.02 0.02) = 0.000% T HB3 ARG+ 22 - HG LEU 90 25.47 +/- 7.16 0.003% * 3.1082% (0.13 10.00 0.02 0.02) = 0.000% T HB3 ARG+ 22 - HG LEU 74 19.00 +/- 1.97 0.002% * 1.1147% (0.04 10.00 0.02 0.02) = 0.000% HB3 MET 97 - HG LEU 90 19.40 +/- 3.24 0.002% * 0.3680% (0.15 1.00 0.02 0.02) = 0.000% HB2 HIS+ 8 - HG LEU 74 19.50 +/- 3.75 0.003% * 0.1969% (0.08 1.00 0.02 0.02) = 0.000% HB2 HIS+ 8 - HG LEU 90 25.24 +/- 7.11 0.001% * 0.5490% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 99 - HG LEU 90 21.52 +/- 3.74 0.001% * 0.4891% (0.20 1.00 0.02 0.02) = 0.000% T HB3 MET 126 - HG LEU 90 61.34 +/-13.69 0.000% * 7.5605% (0.30 10.00 0.02 0.02) = 0.000% T HB3 MET 126 - HG LEU 74 56.93 +/-10.88 0.000% * 2.7115% (0.11 10.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2572 (1.63, 1.28, 27.62 ppm): 26 chemical-shift based assignments, quality = 0.0612, support = 6.46, residual support = 338.2: HD3 PRO 52 - HG LEU 74 2.64 +/- 0.62 65.825% * 23.2393% (0.05 7.44 445.64) = 75.122% kept HB3 LEU 17 - HG LEU 74 4.45 +/- 1.23 16.277% * 25.9898% (0.10 4.02 16.32) = 20.774% kept HB3 LEU 17 - QB ALA 103 6.15 +/- 2.37 10.146% * 3.4455% (0.04 1.45 0.32) = 1.717% kept HG12 ILE 101 - QB ALA 103 5.03 +/- 1.41 5.490% * 4.0407% (0.11 0.58 0.27) = 1.089% kept HG12 ILE 101 - HG LEU 74 6.54 +/- 1.12 0.560% * 35.1687% (0.31 1.85 3.34) = 0.967% HD3 PRO 52 - QB ALA 103 5.84 +/- 0.83 1.435% * 4.6621% (0.02 4.06 20.60) = 0.329% HB2 LEU 67 - HG LEU 74 10.58 +/- 0.79 0.026% * 0.3795% (0.31 0.02 2.05) = 0.000% HB ILE 100 - QB ALA 103 9.28 +/- 0.67 0.057% * 0.1391% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG LEU 74 13.27 +/- 2.59 0.021% * 0.3292% (0.26 0.02 0.02) = 0.000% HB2 LEU 67 - QB ALA 103 10.88 +/- 1.53 0.039% * 0.1394% (0.11 0.02 0.02) = 0.000% HB ILE 100 - HG LEU 74 12.48 +/- 0.91 0.012% * 0.3786% (0.30 0.02 0.02) = 0.000% HB3 MET 97 - HG LEU 74 10.25 +/- 1.46 0.039% * 0.0946% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 78 - QB ALA 103 11.81 +/- 2.57 0.030% * 0.1209% (0.10 0.02 0.02) = 0.000% HB3 MET 97 - QB ALA 103 11.75 +/- 1.19 0.014% * 0.0348% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 110 - QB ALA 103 15.43 +/- 2.70 0.005% * 0.0678% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG LEU 74 16.22 +/- 2.79 0.003% * 0.0946% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 110 - QB ALA 103 15.62 +/- 2.70 0.004% * 0.0733% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 32 - QB ALA 103 14.74 +/- 3.44 0.008% * 0.0348% (0.03 0.02 0.02) = 0.000% HB3 ARG+ 22 - QB ALA 103 16.67 +/- 3.99 0.006% * 0.0430% (0.03 0.02 0.02) = 0.000% HG LEU 23 - HG LEU 74 21.48 +/- 1.98 0.000% * 0.3761% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG LEU 74 20.99 +/- 3.31 0.001% * 0.1847% (0.15 0.02 0.02) = 0.000% HG LEU 23 - QB ALA 103 19.03 +/- 3.56 0.001% * 0.1381% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG LEU 74 21.21 +/- 3.00 0.001% * 0.1997% (0.16 0.02 0.02) = 0.000% HB3 ARG+ 22 - HG LEU 74 19.00 +/- 1.97 0.001% * 0.1171% (0.09 0.02 0.02) = 0.000% HD2 LYS+ 120 - QB ALA 103 33.82 +/- 7.22 0.000% * 0.1366% (0.11 0.02 0.02) = 0.000% HD2 LYS+ 120 - HG LEU 74 42.89 +/- 8.94 0.000% * 0.3720% (0.30 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 2573 (1.61, 0.91, 27.80 ppm): 12 chemical-shift based assignments, quality = 0.229, support = 3.91, residual support = 24.0: O HB2 LEU 67 - QD1 LEU 67 2.26 +/- 0.15 99.705% * 95.2376% (0.23 3.91 24.02) = 99.999% kept HD3 LYS+ 32 - QD1 LEU 67 13.50 +/- 4.30 0.118% * 0.4125% (0.19 0.02 0.02) = 0.001% HB3 LEU 17 - QD1 LEU 67 10.52 +/- 2.10 0.030% * 0.4873% (0.23 0.02 0.02) = 0.000% HD3 PRO 52 - QD1 LEU 67 8.15 +/- 1.08 0.108% * 0.1023% (0.05 0.02 1.32) = 0.000% HB3 LYS+ 32 - QD1 LEU 67 14.00 +/- 4.59 0.029% * 0.1262% (0.06 0.02 0.02) = 0.000% HG12 ILE 101 - QD1 LEU 67 12.55 +/- 1.61 0.006% * 0.4873% (0.23 0.02 0.02) = 0.000% HG LEU 23 - QD1 LEU 67 18.98 +/- 4.53 0.002% * 0.4380% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 67 17.38 +/- 2.68 0.001% * 0.6250% (0.29 0.02 0.02) = 0.000% HB ILE 100 - QD1 LEU 67 17.39 +/- 1.72 0.001% * 0.5106% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 LEU 67 23.59 +/- 4.34 0.001% * 0.5719% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 LEU 67 23.73 +/- 4.18 0.001% * 0.5886% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 120 - QD1 LEU 67 40.28 +/- 9.92 0.000% * 0.4125% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2574 (1.50, 2.03, 27.52 ppm): 27 chemical-shift based assignments, quality = 0.106, support = 1.31, residual support = 38.5: HG3 PRO 52 - HG3 ARG+ 53 5.30 +/- 0.82 41.221% * 68.5717% (0.13 1.00 1.31 48.36) = 79.477% kept HG LEU 74 - HG3 ARG+ 53 5.24 +/- 1.20 48.035% * 15.0730% (0.03 1.00 1.35 0.26) = 20.359% kept HB2 LYS+ 72 - HG3 ARG+ 53 10.95 +/- 2.76 2.020% * 1.0876% (0.13 1.00 0.02 0.02) = 0.062% HG3 LYS+ 72 - HG3 ARG+ 53 11.54 +/- 2.97 1.784% * 1.0243% (0.12 1.00 0.02 0.02) = 0.051% QB ALA 70 - HG3 ARG+ 53 10.96 +/- 1.94 1.088% * 0.4562% (0.05 1.00 0.02 0.02) = 0.014% QG2 VAL 80 - HG3 PRO 86 11.58 +/- 2.29 1.295% * 0.1603% (0.02 1.00 0.02 0.02) = 0.006% QG2 VAL 80 - HG2 PRO 86 10.75 +/- 2.23 2.548% * 0.0801% (0.01 1.00 0.02 0.02) = 0.006% QG2 VAL 80 - HG3 ARG+ 53 12.09 +/- 2.67 0.707% * 0.1712% (0.02 1.00 0.02 0.02) = 0.003% HG LEU 43 - HG3 ARG+ 53 16.49 +/- 3.16 0.163% * 0.7178% (0.09 1.00 0.02 0.02) = 0.003% QB ALA 70 - HG3 PRO 86 16.15 +/- 4.64 0.248% * 0.4271% (0.05 1.00 0.02 0.02) = 0.003% HG3 LYS+ 72 - HG3 PRO 86 17.14 +/- 4.61 0.106% * 0.9590% (0.12 1.00 0.02 0.02) = 0.003% HD3 LYS+ 108 - HG3 ARG+ 53 17.86 +/- 3.92 0.086% * 1.0496% (0.13 1.00 0.02 0.02) = 0.003% QB ALA 70 - HG2 PRO 86 16.15 +/- 4.56 0.262% * 0.2134% (0.03 1.00 0.02 0.02) = 0.002% HG3 LYS+ 72 - HG2 PRO 86 16.83 +/- 4.66 0.111% * 0.4792% (0.06 1.00 0.02 0.02) = 0.001% T HG LEU 74 - HG3 PRO 86 18.16 +/- 2.06 0.025% * 2.0915% (0.03 10.00 0.02 0.02) = 0.001% HB2 LYS+ 72 - HG3 PRO 86 17.55 +/- 3.80 0.051% * 1.0183% (0.12 1.00 0.02 0.02) = 0.001% T HG LEU 74 - HG2 PRO 86 17.80 +/- 2.08 0.030% * 1.0451% (0.01 10.00 0.02 0.02) = 0.001% HB2 LYS+ 72 - HG2 PRO 86 17.19 +/- 3.89 0.059% * 0.5089% (0.06 1.00 0.02 0.02) = 0.001% HD3 LYS+ 108 - HG3 PRO 86 26.92 +/- 7.08 0.023% * 0.9828% (0.12 1.00 0.02 0.02) = 0.001% HG3 PRO 52 - HG3 PRO 86 19.08 +/- 2.46 0.022% * 0.9828% (0.12 1.00 0.02 0.02) = 0.001% HG LEU 9 - HG3 ARG+ 53 20.10 +/- 4.17 0.045% * 0.3785% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HG2 PRO 86 18.84 +/- 2.40 0.024% * 0.4911% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 108 - HG2 PRO 86 26.04 +/- 6.76 0.022% * 0.4911% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 9 - HG3 PRO 86 29.33 +/- 6.74 0.013% * 0.3544% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 43 - HG3 PRO 86 28.90 +/- 5.48 0.003% * 0.6721% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 9 - HG2 PRO 86 29.11 +/- 6.58 0.008% * 0.1771% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 43 - HG2 PRO 86 28.97 +/- 5.46 0.003% * 0.3358% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.07 A, kept. Peak 2575 (1.46, 1.68, 27.63 ppm): 5 chemical-shift based assignments, quality = 0.199, support = 0.02, residual support = 0.02: T HG LEU 90 - HG3 ARG+ 84 12.32 +/- 3.97 44.161% * 41.5080% (0.20 10.00 0.02 0.02) = 63.385% kept T HG LEU 74 - HG3 ARG+ 84 13.47 +/- 1.42 22.931% * 37.6770% (0.18 10.00 0.02 0.02) = 29.876% kept QB ALA 70 - HG3 ARG+ 84 14.42 +/- 3.29 27.876% * 5.0473% (0.24 1.00 0.02 0.02) = 4.865% kept HB3 LEU 67 - HG3 ARG+ 84 19.70 +/- 2.85 4.119% * 12.4144% (0.59 1.00 0.02 0.02) = 1.768% kept HB3 LYS+ 60 - HG3 ARG+ 84 26.15 +/- 4.70 0.913% * 3.3534% (0.16 1.00 0.02 0.02) = 0.106% Distance limit 4.07 A violated in 18 structures by 5.74 A, eliminated. Peak unassigned. Peak 2576 (1.44, 0.81, 27.73 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.02) kept Peak 2578 (1.17, 1.45, 27.52 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.21) kept Peak 2579 (0.92, 2.03, 27.57 ppm): 36 chemical-shift based assignments, quality = 0.0838, support = 3.89, residual support = 14.1: QG2 VAL 87 - HG3 PRO 86 3.43 +/- 0.77 83.037% * 52.2973% (0.09 3.91 14.06) = 89.947% kept QG2 VAL 87 - HG2 PRO 86 4.70 +/- 0.67 12.249% * 39.5337% (0.07 3.73 14.06) = 10.030% kept QG2 VAL 105 - HG3 PRO 86 18.30 +/- 4.52 1.712% * 0.1908% (0.06 0.02 0.02) = 0.007% HG2 LYS+ 78 - HG2 PRO 86 12.42 +/- 4.40 0.815% * 0.2284% (0.07 0.02 0.02) = 0.004% HG2 LYS+ 78 - HG3 PRO 86 13.43 +/- 4.61 0.524% * 0.2878% (0.09 0.02 0.02) = 0.003% QG2 VAL 73 - HG2 PRO 86 14.09 +/- 2.87 0.279% * 0.4025% (0.13 0.02 0.02) = 0.002% QG2 VAL 73 - HG3 PRO 86 14.49 +/- 2.84 0.177% * 0.5072% (0.16 0.02 0.02) = 0.002% QG1 VAL 105 - HG3 PRO 86 17.88 +/- 4.06 0.240% * 0.3289% (0.11 0.02 0.02) = 0.002% QG2 VAL 105 - HG2 PRO 86 17.65 +/- 4.13 0.520% * 0.1514% (0.05 0.02 0.02) = 0.002% QG1 VAL 105 - HG2 PRO 86 17.28 +/- 3.73 0.091% * 0.2610% (0.08 0.02 0.02) = 0.000% QD1 LEU 17 - HG2 PRO 86 15.65 +/- 2.48 0.083% * 0.2771% (0.09 0.02 0.02) = 0.000% QD1 LEU 17 - HG3 PRO 86 15.95 +/- 2.49 0.063% * 0.3492% (0.11 0.02 0.02) = 0.000% HG13 ILE 68 - HG2 PRO 86 19.13 +/- 3.54 0.028% * 0.2284% (0.07 0.02 0.02) = 0.000% HG13 ILE 68 - HG3 PRO 86 19.27 +/- 3.49 0.022% * 0.2878% (0.09 0.02 0.02) = 0.000% HG LEU 74 - HG2 PRO 86 17.80 +/- 2.08 0.017% * 0.2505% (0.08 0.02 0.02) = 0.000% HG LEU 74 - HG3 PRO 86 18.16 +/- 2.06 0.014% * 0.3157% (0.10 0.02 0.02) = 0.000% QG2 VAL 99 - HG2 PRO 86 20.52 +/- 3.38 0.008% * 0.4034% (0.13 0.02 0.02) = 0.000% HG12 ILE 68 - HG3 PRO 86 18.72 +/- 3.15 0.022% * 0.1268% (0.04 0.02 0.02) = 0.000% QG2 VAL 99 - HG3 PRO 86 20.93 +/- 3.16 0.006% * 0.5084% (0.16 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 PRO 86 18.74 +/- 2.79 0.010% * 0.2474% (0.08 0.02 0.02) = 0.000% HG12 ILE 68 - HG2 PRO 86 18.60 +/- 3.15 0.022% * 0.1006% (0.03 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 PRO 86 18.84 +/- 2.73 0.010% * 0.1964% (0.06 0.02 0.02) = 0.000% QG1 VAL 47 - HG3 PRO 86 22.23 +/- 4.81 0.008% * 0.2090% (0.07 0.02 0.02) = 0.000% QG1 VAL 47 - HG2 PRO 86 22.18 +/- 4.78 0.009% * 0.1658% (0.05 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 PRO 86 20.68 +/- 3.93 0.007% * 0.1569% (0.05 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 PRO 86 20.74 +/- 3.80 0.007% * 0.1245% (0.04 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 PRO 86 24.52 +/- 5.22 0.004% * 0.1268% (0.04 0.02 0.02) = 0.000% QD1 ILE 100 - HG2 PRO 86 21.69 +/- 3.66 0.004% * 0.1130% (0.04 0.02 0.02) = 0.000% QD1 ILE 100 - HG3 PRO 86 22.38 +/- 3.54 0.003% * 0.1424% (0.05 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 PRO 86 24.41 +/- 4.88 0.003% * 0.1006% (0.03 0.02 0.02) = 0.000% HG12 ILE 29 - HG3 PRO 86 29.43 +/- 6.84 0.001% * 0.1734% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG3 PRO 86 27.00 +/- 5.76 0.003% * 0.0890% (0.03 0.02 0.02) = 0.000% HG12 ILE 29 - HG2 PRO 86 29.32 +/- 6.46 0.001% * 0.1376% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG2 PRO 86 27.22 +/- 5.58 0.002% * 0.0706% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 120 - HG3 PRO 86 48.14 +/-12.27 0.000% * 0.5072% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 120 - HG2 PRO 86 47.25 +/-12.00 0.000% * 0.4025% (0.13 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 2581 (0.82, 1.45, 27.71 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.02) kept Peak 2582 (0.84, 1.16, 27.48 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.32) kept Peak 2583 (0.73, 1.27, 27.62 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.05) kept Peak 2584 (0.72, 0.71, 27.66 ppm): 2 diagonal assignments: HG2 PRO 59 - HG2 PRO 59 (0.12) kept HG LEU 74 - HG LEU 74 (0.01) kept Peak 2585 (0.56, 1.28, 27.59 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 0.873, residual support = 3.19: T QD1 ILE 101 - HG LEU 74 4.64 +/- 0.69 31.800% * 92.2277% (0.36 10.00 0.89 3.34) = 95.072% kept QD1 ILE 101 - QB ALA 103 4.31 +/- 1.11 40.233% * 2.7765% (0.13 1.00 0.73 0.27) = 3.621% kept HG13 ILE 101 - QB ALA 103 5.03 +/- 1.38 23.664% * 0.9929% (0.04 1.00 0.93 0.27) = 0.762% HG13 ILE 101 - HG LEU 74 6.66 +/- 0.89 4.251% * 3.9591% (0.10 1.00 1.37 3.34) = 0.546% QD1 LEU 23 - HG LEU 74 18.31 +/- 1.99 0.018% * 0.0320% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 23 - QB ALA 103 16.23 +/- 3.16 0.033% * 0.0118% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 2586 (0.46, 0.72, 27.61 ppm): 6 chemical-shift based assignments, quality = 0.0492, support = 3.79, residual support = 97.0: O T QD2 LEU 74 - HG LEU 74 2.10 +/- 0.01 99.809% * 98.2143% (0.05 10.00 3.79 96.96) = 100.000% kept QG2 ILE 68 - HG LEU 74 6.30 +/- 0.43 0.153% * 0.1034% (0.05 1.00 0.02 9.71) = 0.000% QD2 LEU 43 - HG2 PRO 59 14.36 +/- 5.36 0.019% * 0.5637% (0.28 1.00 0.02 0.02) = 0.000% QG2 ILE 68 - HG2 PRO 59 10.93 +/- 2.51 0.011% * 0.5157% (0.26 1.00 0.02 0.02) = 0.000% QD2 LEU 74 - HG2 PRO 59 11.77 +/- 2.13 0.006% * 0.4900% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 43 - HG LEU 74 15.00 +/- 2.01 0.001% * 0.1130% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 2587 (-0.03, 0.71, 27.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2588 (8.45, 1.78, 27.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2589 (4.30, 1.63, 27.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2590 (4.13, 1.78, 27.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2591 (3.28, 1.78, 27.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2593 (1.98, 4.35, 68.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2602 (1.78, 1.78, 27.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2604 (1.45, 1.44, 27.27 ppm): 2 diagonal assignments: HG LEU 90 - HG LEU 90 (0.63) kept HG LEU 74 - HG LEU 74 (0.09) kept Peak 2605 (1.45, 1.16, 27.45 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.27) kept Peak 2611 (1.16, 1.15, 27.44 ppm): 2 diagonal assignments: HG LEU 74 - HG LEU 74 (0.89) kept HG3 PRO 59 - HG3 PRO 59 (0.80) kept Peak 2614 (0.90, 0.92, 27.41 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.32) kept Peak 2617 (4.32, 1.57, 27.07 ppm): 8 chemical-shift based assignments, quality = 0.403, support = 4.78, residual support = 37.6: T HD3 PRO 52 - HG LEU 17 4.24 +/- 1.25 61.081% * 73.7563% (0.34 10.00 5.06 42.31) = 86.926% kept HA VAL 73 - HG LEU 17 5.38 +/- 1.43 26.919% * 25.1394% (0.79 1.00 2.95 6.62) = 13.057% kept HA VAL 94 - HG LEU 17 6.62 +/- 2.15 10.322% * 0.0601% (0.28 1.00 0.02 0.02) = 0.012% HA PRO 104 - HG LEU 17 9.55 +/- 1.78 1.501% * 0.1337% (0.62 1.00 0.02 0.02) = 0.004% T HA LEU 90 - HG LEU 17 15.12 +/- 2.25 0.084% * 0.4852% (0.23 10.00 0.02 0.02) = 0.001% HA ILE 29 - HG LEU 17 15.76 +/- 1.84 0.057% * 0.1841% (0.86 1.00 0.02 0.02) = 0.000% HA PRO 112 - HG LEU 17 23.63 +/- 4.36 0.007% * 0.1929% (0.90 1.00 0.02 0.02) = 0.000% HB THR 61 - HG LEU 17 17.67 +/- 3.03 0.028% * 0.0485% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2618 (4.32, 0.99, 26.96 ppm): 8 chemical-shift based assignments, quality = 0.0605, support = 6.51, residual support = 353.8: T HD3 PRO 52 - HG LEU 74 2.64 +/- 0.62 82.287% * 29.6350% (0.05 10.00 7.44 445.64) = 78.595% kept T HA VAL 73 - HG LEU 74 4.37 +/- 0.63 9.618% * 68.8540% (0.11 10.00 3.11 16.49) = 21.344% kept T HA VAL 94 - HG LEU 74 5.13 +/- 1.34 6.803% * 0.2671% (0.04 10.00 0.02 6.07) = 0.059% HA PRO 104 - HG LEU 74 9.07 +/- 1.81 1.275% * 0.0507% (0.08 1.00 0.02 0.02) = 0.002% T HA ILE 29 - HG LEU 74 17.51 +/- 2.57 0.003% * 0.7229% (0.12 10.00 0.02 0.02) = 0.000% T HA LEU 90 - HG LEU 74 13.49 +/- 1.55 0.010% * 0.1744% (0.03 10.00 0.02 0.02) = 0.000% T HB THR 61 - HG LEU 74 16.00 +/- 2.86 0.004% * 0.2177% (0.03 10.00 0.02 0.02) = 0.000% HA PRO 112 - HG LEU 74 23.78 +/- 3.70 0.000% * 0.0781% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2622 (1.61, 1.61, 27.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2625 (1.55, 0.99, 26.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2629 (0.98, 0.99, 26.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2630 (0.97, 1.56, 27.04 ppm): 6 chemical-shift based assignments, quality = 0.639, support = 4.81, residual support = 16.3: HG LEU 74 - HG LEU 17 3.56 +/- 0.89 90.150% * 94.5193% (0.64 1.00 4.82 16.32) = 99.956% kept T QG2 VAL 62 - HG LEU 17 12.02 +/- 2.95 1.152% * 1.6138% (0.26 10.00 0.02 0.02) = 0.022% HG12 ILE 68 - HG LEU 17 7.12 +/- 1.59 8.595% * 0.1962% (0.32 1.00 0.02 0.64) = 0.020% T QG2 ILE 29 - HG LEU 17 13.25 +/- 1.47 0.065% * 1.9624% (0.32 10.00 0.02 0.02) = 0.002% T HG12 ILE 29 - HG LEU 17 15.96 +/- 1.87 0.021% * 1.4538% (0.24 10.00 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG LEU 17 18.51 +/- 3.00 0.017% * 0.2545% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.04 A, kept. Peak 2633 (0.84, 1.56, 27.04 ppm): 16 chemical-shift based assignments, quality = 0.436, support = 2.98, residual support = 27.8: O QD2 LEU 17 - HG LEU 17 2.10 +/- 0.02 73.554% * 10.7663% (0.35 1.00 3.25 39.54) = 63.728% kept T QG1 VAL 13 - HG LEU 17 6.20 +/- 1.95 3.650% * 56.2611% (0.82 10.00 0.73 0.02) = 16.526% kept HG LEU 74 - HG LEU 17 3.56 +/- 0.89 11.703% * 16.7017% (0.37 1.00 4.82 16.32) = 15.729% kept QG1 VAL 94 - HG LEU 17 4.98 +/- 1.83 7.484% * 5.2604% (0.57 1.00 0.98 0.02) = 3.168% kept QG2 VAL 13 - HG LEU 17 7.52 +/- 2.09 1.227% * 8.3951% (0.89 1.00 1.01 0.02) = 0.829% HB ILE 101 - HG LEU 17 6.10 +/- 2.33 2.355% * 0.1070% (0.57 1.00 0.02 0.55) = 0.020% T QD1 ILE 29 - HG LEU 17 14.53 +/- 1.84 0.001% * 1.6696% (0.89 10.00 0.02 0.02) = 0.000% QD1 ILE 100 - HG LEU 17 10.41 +/- 1.85 0.009% * 0.1712% (0.91 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - HG LEU 17 9.86 +/- 1.42 0.011% * 0.0393% (0.21 1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HG LEU 17 12.77 +/- 2.90 0.005% * 0.0440% (0.23 1.00 0.02 0.02) = 0.000% QD2 LEU 90 - HG LEU 17 13.67 +/- 2.32 0.002% * 0.0491% (0.26 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - HG LEU 17 26.80 +/- 5.53 0.000% * 0.1212% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 17 22.58 +/- 4.37 0.000% * 0.0349% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - HG LEU 17 26.36 +/- 5.33 0.000% * 0.0859% (0.46 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - HG LEU 17 36.11 +/- 6.19 0.000% * 0.1583% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 117 - HG LEU 17 35.84 +/- 6.44 0.000% * 0.1349% (0.72 1.00 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 2634 (0.84, 0.99, 26.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2635 (4.56, 1.37, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2636 (2.90, 1.65, 26.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2637 (2.90, 1.38, 26.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2638 (2.17, 1.64, 26.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2639 (2.18, 1.38, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2640 (1.63, 1.38, 26.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2641 (1.40, 1.65, 26.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2642 (0.84, 0.81, 26.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2643 (4.11, 4.11, 67.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2644 (3.46, 3.45, 67.59 ppm): 1 diagonal assignment: HA VAL 80 - HA VAL 80 (0.64) kept Peak 2645 (2.28, 3.45, 67.62 ppm): 5 chemical-shift based assignments, quality = 0.155, support = 3.0, residual support = 14.5: O HB VAL 80 - HA VAL 80 2.65 +/- 0.24 99.932% * 83.4386% (0.16 1.00 3.00 14.55) = 99.997% kept T HD3 PRO 52 - HA VAL 80 12.89 +/- 2.00 0.012% * 13.6213% (0.38 10.00 0.02 0.02) = 0.002% HB2 PRO 86 - HA VAL 80 13.30 +/- 2.43 0.047% * 1.2163% (0.34 1.00 0.02 0.02) = 0.001% HA1 GLY 58 - HA VAL 80 20.01 +/- 3.99 0.004% * 1.1675% (0.33 1.00 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 80 24.50 +/- 5.09 0.005% * 0.5563% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2647 (1.44, 0.86, 26.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2648 (1.32, 4.11, 67.63 ppm): 6 chemical-shift based assignments, quality = 0.0854, support = 1.76, residual support = 8.95: O QG2 THR 46 - HA THR 46 2.56 +/- 0.26 99.894% * 79.0034% (0.09 1.00 1.76 8.95) = 99.993% kept T QB ALA 103 - HA THR 46 12.15 +/- 2.54 0.028% * 18.0506% (0.17 10.00 0.02 0.02) = 0.006% HB2 LEU 17 - HA THR 46 12.22 +/- 2.66 0.039% * 0.4592% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 74 - HA THR 46 13.16 +/- 1.88 0.011% * 1.2177% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 55 - HA THR 46 13.87 +/- 2.61 0.018% * 0.5120% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 11 - HA THR 46 16.74 +/- 4.22 0.010% * 0.7571% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 2649 (0.91, 3.45, 67.57 ppm): 16 chemical-shift based assignments, quality = 0.177, support = 2.43, residual support = 14.5: O QG1 VAL 80 - HA VAL 80 2.90 +/- 0.37 95.638% * 79.9017% (0.18 2.44 14.55) = 99.909% kept QG2 VAL 73 - HA VAL 80 7.99 +/- 2.02 2.194% * 1.9054% (0.51 0.02 0.02) = 0.055% HG2 LYS+ 78 - HA VAL 80 7.30 +/- 1.06 0.650% * 1.8430% (0.50 0.02 0.02) = 0.016% QG2 VAL 105 - HA VAL 80 11.11 +/- 3.84 0.250% * 1.4594% (0.39 0.02 0.02) = 0.005% QG1 VAL 105 - HA VAL 80 10.92 +/- 3.52 0.501% * 0.7247% (0.20 0.02 0.02) = 0.005% QG2 VAL 99 - HA VAL 80 13.35 +/- 3.24 0.171% * 1.8430% (0.50 0.02 0.02) = 0.004% QD1 ILE 100 - HA VAL 80 13.31 +/- 3.23 0.361% * 0.7799% (0.21 0.02 0.02) = 0.004% HG LEU 74 - HA VAL 80 10.93 +/- 1.82 0.070% * 1.2703% (0.34 0.02 0.02) = 0.001% QD1 LEU 17 - HA VAL 80 9.67 +/- 1.60 0.104% * 0.7974% (0.21 0.02 0.02) = 0.001% HG13 ILE 68 - HA VAL 80 13.82 +/- 2.70 0.028% * 1.8430% (0.50 0.02 0.02) = 0.001% QG2 VAL 87 - HA VAL 80 13.22 +/- 1.82 0.023% * 1.7747% (0.48 0.02 0.02) = 0.001% QD1 LEU 67 - HA VAL 80 16.17 +/- 2.51 0.006% * 1.7013% (0.46 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 80 18.02 +/- 3.44 0.004% * 1.5428% (0.42 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 80 24.32 +/- 4.19 0.001% * 0.2875% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 120 - HA VAL 80 42.00 +/- 8.66 0.000% * 1.9054% (0.51 0.02 0.02) = 0.000% QG1 VAL 122 - HA VAL 80 38.27 +/- 8.27 0.000% * 0.4205% (0.11 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 2651 (8.88, 0.91, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2652 (7.33, 3.08, 67.44 ppm): 7 chemical-shift based assignments, quality = 0.44, support = 3.29, residual support = 30.4: O HN VAL 47 - HA VAL 47 2.78 +/- 0.06 98.820% * 96.3266% (0.44 3.29 30.43) = 99.992% kept QE PHE 34 - HA VAL 47 9.68 +/- 2.55 0.690% * 0.6231% (0.47 0.02 0.02) = 0.005% HZ PHE 34 - HA VAL 47 10.98 +/- 2.89 0.262% * 0.6231% (0.47 0.02 0.02) = 0.002% QD PHE 34 - HA VAL 47 10.49 +/- 2.48 0.141% * 0.6231% (0.47 0.02 0.02) = 0.001% HZ2 TRP 51 - HA VAL 47 13.09 +/- 3.78 0.050% * 0.6231% (0.47 0.02 0.29) = 0.000% HE21 GLN 16 - HA VAL 47 12.36 +/- 2.54 0.034% * 0.6407% (0.48 0.02 0.02) = 0.000% HN ARG+ 84 - HA VAL 47 22.12 +/- 4.77 0.002% * 0.5405% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2653 (7.05, 0.91, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2654 (6.89, 0.91, 26.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2655 (5.57, 0.90, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2656 (4.71, 0.91, 26.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2657 (3.09, 3.08, 67.42 ppm): 1 diagonal assignment: HA VAL 47 - HA VAL 47 (0.52) kept Peak 2661 (1.42, 0.91, 25.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2662 (1.20, 0.91, 26.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2664 (0.89, 3.08, 67.43 ppm): 16 chemical-shift based assignments, quality = 0.435, support = 3.64, residual support = 30.4: O QG2 VAL 47 - HA VAL 47 2.52 +/- 0.40 51.570% * 56.7588% (0.48 3.75 30.43) = 60.206% kept O QG1 VAL 47 - HA VAL 47 2.58 +/- 0.39 48.165% * 40.1676% (0.37 3.47 30.43) = 39.793% kept QD1 LEU 67 - HA VAL 47 8.70 +/- 2.55 0.218% * 0.2046% (0.32 0.02 0.02) = 0.001% HG13 ILE 68 - HA VAL 47 12.57 +/- 2.52 0.026% * 0.1775% (0.28 0.02 0.02) = 0.000% QG1 VAL 40 - HA VAL 47 10.99 +/- 1.54 0.008% * 0.2926% (0.46 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 47 12.75 +/- 2.00 0.004% * 0.1775% (0.28 0.02 0.02) = 0.000% QG2 ILE 100 - HA VAL 47 15.96 +/- 3.59 0.003% * 0.1041% (0.16 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 47 16.55 +/- 2.92 0.001% * 0.2449% (0.39 0.02 0.02) = 0.000% QD1 ILE 100 - HA VAL 47 16.51 +/- 3.16 0.001% * 0.2343% (0.37 0.02 0.02) = 0.000% QD1 LEU 90 - HA VAL 47 17.00 +/- 4.19 0.002% * 0.0938% (0.15 0.02 0.02) = 0.000% QG1 VAL 80 - HA VAL 47 19.31 +/- 3.71 0.000% * 0.3343% (0.53 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 47 23.12 +/- 5.11 0.000% * 0.1910% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA VAL 47 22.72 +/- 3.91 0.000% * 0.1775% (0.28 0.02 0.02) = 0.000% QG1 VAL 122 - HA VAL 47 42.87 +/-11.83 0.000% * 0.3343% (0.53 0.02 0.02) = 0.000% QG2 VAL 122 - HA VAL 47 42.62 +/-11.95 0.000% * 0.2046% (0.32 0.02 0.02) = 0.000% QG2 VAL 125 - HA VAL 47 47.35 +/-13.42 0.000% * 0.3025% (0.48 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2665 (0.11, 3.08, 67.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2666 (0.11, 0.91, 26.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2667 (8.82, 0.45, 25.58 ppm): 3 chemical-shift based assignments, quality = 0.875, support = 0.02, residual support = 0.02: HN ASN 57 - QD2 LEU 74 9.46 +/- 1.92 69.306% * 32.5948% (0.87 0.02 0.02) = 68.664% kept HN LYS+ 60 - QD2 LEU 74 12.57 +/- 2.07 19.273% * 33.2533% (0.88 0.02 0.02) = 19.480% kept HN LYS+ 32 - QD2 LEU 74 14.35 +/- 2.13 11.422% * 34.1519% (0.91 0.02 0.02) = 11.857% kept Distance limit 5.50 A violated in 19 structures by 3.36 A, eliminated. Peak unassigned. Peak 2668 (8.47, 0.45, 25.58 ppm): 6 chemical-shift based assignments, quality = 0.544, support = 5.01, residual support = 94.8: HN LEU 74 - QD2 LEU 74 2.86 +/- 0.93 87.408% * 82.8189% (0.55 5.10 96.96) = 97.751% kept HN GLU- 18 - QD2 LEU 74 5.99 +/- 1.68 10.720% * 15.4514% (0.47 1.10 0.27) = 2.237% kept HN GLY 92 - QD2 LEU 74 7.96 +/- 1.96 1.723% * 0.5064% (0.85 0.02 0.02) = 0.012% HN GLU- 107 - QD2 LEU 74 11.18 +/- 2.16 0.105% * 0.5342% (0.90 0.02 0.02) = 0.001% HN GLU- 10 - QD2 LEU 74 14.90 +/- 2.19 0.038% * 0.1826% (0.31 0.02 0.02) = 0.000% HN LYS+ 113 - QD2 LEU 74 20.94 +/- 3.45 0.006% * 0.5064% (0.85 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 2669 (7.99, 1.62, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2670 (7.98, 0.48, 25.65 ppm): 5 chemical-shift based assignments, quality = 0.226, support = 3.1, residual support = 101.5: HE22 GLN 16 - QD2 LEU 74 4.50 +/- 1.08 99.492% * 98.6830% (0.23 3.10 101.50) = 99.998% kept HN LEU 43 - QD2 LEU 74 15.18 +/- 2.04 0.210% * 0.6865% (0.24 0.02 0.02) = 0.001% HN SER 27 - QD2 LEU 74 17.96 +/- 3.65 0.254% * 0.1205% (0.04 0.02 0.02) = 0.000% HN LYS+ 111 - QD2 LEU 74 18.28 +/- 2.62 0.044% * 0.1205% (0.04 0.02 0.02) = 0.000% HN MET 126 - QD2 LEU 74 45.46 +/- 8.81 0.001% * 0.3895% (0.14 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.04 A, kept. Peak 2671 (4.99, 0.45, 25.51 ppm): 2 chemical-shift based assignments, quality = 0.903, support = 0.656, residual support = 9.71: HA ILE 68 - QD2 LEU 74 5.11 +/- 0.96 99.821% * 98.2914% (0.90 0.66 9.71) = 99.997% kept HA PHE 34 - QD2 LEU 74 15.44 +/- 1.82 0.179% * 1.7086% (0.51 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 3 structures by 0.19 A, kept. Peak 2672 (3.72, 0.47, 25.58 ppm): 5 chemical-shift based assignments, quality = 0.491, support = 3.04, residual support = 445.0: HD3 PRO 52 - QD2 LEU 74 2.96 +/- 0.91 71.754% * 98.1240% (0.49 3.05 445.64) = 99.861% kept HD3 PRO 104 - QD2 LEU 74 4.93 +/- 2.07 22.991% * 0.2484% (0.19 0.02 0.02) = 0.081% HA ILE 48 - QD2 LEU 74 8.31 +/- 2.19 5.241% * 0.7788% (0.59 0.02 0.02) = 0.058% HA LEU 43 - QD2 LEU 74 14.01 +/- 1.69 0.012% * 0.4881% (0.37 0.02 0.02) = 0.000% HB2 HIS+ 4 - QD2 LEU 74 20.20 +/- 3.02 0.001% * 0.3608% (0.28 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 2673 (3.45, 0.48, 25.58 ppm): 10 chemical-shift based assignments, quality = 0.327, support = 3.05, residual support = 445.4: HD3 PRO 52 - QD2 LEU 74 2.96 +/- 0.91 83.192% * 96.8693% (0.33 3.05 445.64) = 99.948% kept HB2 SER 69 - QD2 LEU 74 6.87 +/- 1.87 10.131% * 0.2524% (0.13 0.02 1.80) = 0.032% HA ILE 48 - QD2 LEU 74 8.31 +/- 2.19 4.973% * 0.1525% (0.08 0.02 0.02) = 0.009% HA VAL 62 - QD2 LEU 74 10.74 +/- 2.91 0.601% * 0.5139% (0.26 0.02 0.02) = 0.004% HA1 GLY 71 - QD2 LEU 74 8.90 +/- 1.51 0.636% * 0.4350% (0.22 0.02 0.02) = 0.003% HA VAL 80 - QD2 LEU 74 8.94 +/- 1.71 0.324% * 0.6665% (0.34 0.02 0.02) = 0.003% HB THR 79 - QD2 LEU 74 11.24 +/- 1.71 0.119% * 0.2764% (0.14 0.02 0.02) = 0.000% HD3 PRO 31 - QD2 LEU 74 14.67 +/- 2.59 0.012% * 0.4078% (0.21 0.02 0.02) = 0.000% HB3 PRO 31 - QD2 LEU 74 15.65 +/- 2.66 0.010% * 0.2764% (0.14 0.02 0.02) = 0.000% HA THR 39 - QD2 LEU 74 18.38 +/- 2.24 0.003% * 0.1497% (0.08 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 2674 (2.11, 0.48, 25.60 ppm): 14 chemical-shift based assignments, quality = 0.128, support = 3.0, residual support = 399.1: HD3 PRO 52 - QD2 LEU 74 2.96 +/- 0.91 91.387% * 33.8759% (0.11 3.05 445.64) = 89.421% kept HB3 GLU- 75 - QD2 LEU 74 5.92 +/- 1.05 5.763% * 63.3941% (0.25 2.56 5.31) = 10.553% kept HG3 GLU- 56 - QD2 LEU 74 10.03 +/- 2.22 1.305% * 0.5151% (0.26 0.02 0.02) = 0.019% HB VAL 47 - QD2 LEU 74 10.95 +/- 2.43 0.565% * 0.1604% (0.08 0.02 0.02) = 0.003% HG3 GLN 102 - QD2 LEU 74 9.46 +/- 1.92 0.529% * 0.0910% (0.05 0.02 0.02) = 0.001% HB VAL 65 - QD2 LEU 74 11.63 +/- 1.81 0.103% * 0.3362% (0.17 0.02 0.02) = 0.001% HA1 GLY 58 - QD2 LEU 74 10.17 +/- 1.63 0.224% * 0.1050% (0.05 0.02 0.02) = 0.001% HB3 LEU 43 - QD2 LEU 74 15.32 +/- 1.97 0.029% * 0.5094% (0.26 0.02 0.02) = 0.000% HB VAL 87 - QD2 LEU 74 16.72 +/- 2.24 0.021% * 0.3152% (0.16 0.02 0.02) = 0.000% HB2 ASP- 28 - QD2 LEU 74 14.29 +/- 2.39 0.036% * 0.1604% (0.08 0.02 0.02) = 0.000% HB2 LEU 43 - QD2 LEU 74 14.91 +/- 1.93 0.027% * 0.1445% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD2 LEU 74 16.64 +/- 2.57 0.007% * 0.1296% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD2 LEU 74 17.82 +/- 2.77 0.004% * 0.1028% (0.05 0.02 0.02) = 0.000% HB VAL 125 - QD2 LEU 74 44.07 +/- 9.10 0.000% * 0.1604% (0.08 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 2675 (1.63, 0.91, 25.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2676 (1.64, 0.48, 25.61 ppm): 14 chemical-shift based assignments, quality = 0.0579, support = 2.9, residual support = 420.8: HD3 PRO 52 - QD2 LEU 74 2.96 +/- 0.91 74.681% * 58.6094% (0.05 3.05 445.64) = 94.400% kept HD3 LYS+ 66 - QD2 LEU 74 6.20 +/- 2.19 10.911% * 15.6462% (0.08 0.55 0.02) = 3.682% kept HG12 ILE 101 - QD2 LEU 74 5.93 +/- 1.84 7.069% * 12.0746% (0.21 0.17 3.34) = 1.841% kept HG2 LYS+ 66 - QD2 LEU 74 6.12 +/- 1.98 6.095% * 0.3489% (0.05 0.02 0.02) = 0.046% HG3 LYS+ 78 - QD2 LEU 74 10.80 +/- 2.39 0.570% * 0.7713% (0.11 0.02 0.02) = 0.009% HB3 MET 97 - QD2 LEU 74 9.37 +/- 1.55 0.190% * 1.7281% (0.24 0.02 0.02) = 0.007% HB2 LEU 67 - QD2 LEU 74 8.75 +/- 1.19 0.185% * 1.4628% (0.21 0.02 2.05) = 0.006% HB ILE 100 - QD2 LEU 74 10.80 +/- 1.52 0.182% * 1.3715% (0.19 0.02 0.02) = 0.005% HG3 ARG+ 84 - QD2 LEU 74 10.90 +/- 1.58 0.097% * 1.1897% (0.17 0.02 0.02) = 0.002% HB3 ARG+ 22 - QD2 LEU 74 16.16 +/- 1.99 0.010% * 1.8888% (0.27 0.02 0.02) = 0.000% HB2 HIS+ 8 - QD2 LEU 74 16.74 +/- 3.11 0.006% * 1.1897% (0.17 0.02 0.02) = 0.000% HG LEU 23 - QD2 LEU 74 18.21 +/- 2.04 0.004% * 1.6420% (0.23 0.02 0.02) = 0.000% HD2 LYS+ 120 - QD2 LEU 74 35.65 +/- 7.20 0.000% * 1.7281% (0.24 0.02 0.02) = 0.000% HB3 MET 126 - QD2 LEU 74 47.35 +/- 8.81 0.000% * 0.3489% (0.05 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2677 (1.46, 0.47, 25.55 ppm): 7 chemical-shift based assignments, quality = 0.146, support = 3.79, residual support = 97.0: O T HG LEU 74 - QD2 LEU 74 2.10 +/- 0.01 99.517% * 97.0512% (0.15 10.00 3.79 96.96) = 99.998% kept T HB3 LEU 67 - QD2 LEU 74 7.90 +/- 1.07 0.060% * 2.4044% (0.36 10.00 0.02 2.05) = 0.002% HG3 LYS+ 55 - QD2 LEU 74 7.67 +/- 1.67 0.310% * 0.0826% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 70 - QD2 LEU 74 7.53 +/- 1.33 0.096% * 0.0655% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 90 - QD2 LEU 74 11.35 +/- 2.67 0.011% * 0.1742% (0.26 1.00 0.02 0.02) = 0.000% HB3 LYS+ 60 - QD2 LEU 74 13.69 +/- 2.71 0.005% * 0.1484% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD2 LEU 74 22.79 +/- 4.41 0.000% * 0.0737% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 2679 (1.19, 0.47, 25.61 ppm): 7 chemical-shift based assignments, quality = 0.501, support = 3.63, residual support = 95.6: O HG LEU 74 - QD2 LEU 74 2.10 +/- 0.01 69.012% * 41.7021% (0.53 3.79 96.96) = 80.450% kept O HB2 LEU 74 - QD2 LEU 74 2.54 +/- 0.42 29.277% * 21.9575% (0.36 2.96 96.96) = 17.970% kept HB ILE 68 - QD2 LEU 74 4.80 +/- 0.81 1.571% * 35.9654% (0.55 3.14 9.71) = 1.580% kept HB3 LYS+ 66 - QD2 LEU 74 7.50 +/- 1.76 0.116% * 0.1577% (0.38 0.02 0.02) = 0.001% QG2 THR 106 - QD2 LEU 74 9.56 +/- 1.87 0.021% * 0.1208% (0.29 0.02 0.02) = 0.000% HG3 PRO 59 - QD2 LEU 74 11.80 +/- 2.05 0.004% * 0.0511% (0.12 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 74 19.94 +/- 3.02 0.000% * 0.0454% (0.11 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 2682 (0.91, 1.62, 25.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2683 (0.89, 0.48, 25.57 ppm): 16 chemical-shift based assignments, quality = 0.189, support = 3.71, residual support = 90.1: O HG LEU 74 - QD2 LEU 74 2.10 +/- 0.01 87.440% * 51.4375% (0.19 3.79 96.96) = 92.192% kept HG13 ILE 68 - QD2 LEU 74 4.51 +/- 1.28 8.689% * 43.6584% (0.21 2.82 9.71) = 7.776% kept QG2 VAL 105 - QD2 LEU 74 8.38 +/- 2.18 3.637% * 0.4087% (0.28 0.02 0.02) = 0.030% QG1 VAL 47 - QD2 LEU 74 9.36 +/- 2.06 0.053% * 0.3901% (0.27 0.02 0.02) = 0.000% QG1 VAL 80 - QD2 LEU 74 9.05 +/- 1.88 0.033% * 0.5104% (0.35 0.02 0.02) = 0.000% QD1 LEU 67 - QD2 LEU 74 7.61 +/- 0.71 0.047% * 0.3506% (0.24 0.02 2.05) = 0.000% QG2 VAL 47 - QD2 LEU 74 9.50 +/- 1.74 0.022% * 0.4264% (0.29 0.02 0.02) = 0.000% QD1 ILE 100 - QD2 LEU 74 9.54 +/- 1.29 0.017% * 0.3408% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 78 - QD2 LEU 74 10.49 +/- 2.19 0.015% * 0.3096% (0.21 0.02 0.02) = 0.000% QD1 LEU 90 - QD2 LEU 74 9.30 +/- 1.98 0.025% * 0.1136% (0.08 0.02 0.02) = 0.000% QG2 ILE 100 - QD2 LEU 74 9.33 +/- 1.25 0.017% * 0.1273% (0.09 0.02 0.02) = 0.000% QG2 VAL 87 - QD2 LEU 74 13.96 +/- 1.86 0.002% * 0.3302% (0.23 0.02 0.02) = 0.000% QG1 VAL 40 - QD2 LEU 74 15.15 +/- 2.31 0.001% * 0.4087% (0.28 0.02 0.02) = 0.000% QG1 VAL 122 - QD2 LEU 74 32.79 +/- 6.57 0.000% * 0.4926% (0.34 0.02 0.02) = 0.000% QG2 VAL 122 - QD2 LEU 74 32.63 +/- 6.74 0.000% * 0.2686% (0.19 0.02 0.02) = 0.000% QG2 VAL 125 - QD2 LEU 74 36.93 +/- 8.19 0.000% * 0.4264% (0.29 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2686 (0.56, 0.83, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.853, support = 0.626, residual support = 0.549: QD1 ILE 101 - QD2 LEU 17 4.50 +/- 1.81 73.219% * 74.9999% (0.92 0.62 0.55) = 89.817% kept HG13 ILE 101 - QD2 LEU 17 5.77 +/- 2.52 25.975% * 23.9582% (0.26 0.71 0.55) = 10.178% kept QD1 LEU 23 - QD2 LEU 17 13.82 +/- 1.92 0.699% * 0.3760% (0.14 0.02 0.02) = 0.004% QD1 ILE 101 - HG2 LYS+ 117 28.84 +/- 5.43 0.023% * 0.2578% (0.10 0.02 0.02) = 0.000% QD1 ILE 101 - HG3 LYS+ 117 28.60 +/- 5.62 0.028% * 0.2069% (0.08 0.02 0.02) = 0.000% QD1 LEU 23 - HG2 LYS+ 117 34.17 +/-10.98 0.018% * 0.0399% (0.02 0.02 0.02) = 0.000% HG13 ILE 101 - HG2 LYS+ 117 34.11 +/- 6.19 0.010% * 0.0718% (0.03 0.02 0.02) = 0.000% HG13 ILE 101 - HG3 LYS+ 117 33.84 +/- 6.34 0.012% * 0.0576% (0.02 0.02 0.02) = 0.000% QD1 LEU 23 - HG3 LYS+ 117 34.15 +/-11.07 0.016% * 0.0320% (0.01 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 5 structures by 0.40 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2687 (0.48, 1.62, 25.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2688 (0.47, 0.46, 25.58 ppm): 1 diagonal assignment: QD2 LEU 74 - QD2 LEU 74 (0.38) kept Peak 2689 (0.43, 0.83, 25.70 ppm): 6 chemical-shift based assignments, quality = 0.41, support = 0.962, residual support = 16.3: QD2 LEU 74 - QD2 LEU 17 3.96 +/- 1.05 83.787% * 97.0671% (0.41 0.97 16.32) = 99.630% kept QG2 ILE 68 - QD2 LEU 17 6.87 +/- 1.59 16.210% * 1.8609% (0.38 0.02 0.64) = 0.370% QD2 LEU 74 - HG2 LYS+ 117 30.26 +/- 4.56 0.001% * 0.3006% (0.06 0.02 0.02) = 0.000% QD2 LEU 74 - HG3 LYS+ 117 30.06 +/- 4.82 0.001% * 0.2562% (0.05 0.02 0.02) = 0.000% QG2 ILE 68 - HG2 LYS+ 117 32.96 +/- 5.80 0.000% * 0.2782% (0.06 0.02 0.02) = 0.000% QG2 ILE 68 - HG3 LYS+ 117 32.78 +/- 5.87 0.000% * 0.2370% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.05 A, kept. Peak 2691 (-0.06, 0.47, 25.59 ppm): 1 chemical-shift based assignment, quality = 0.442, support = 3.14, residual support = 97.0: O T QD1 LEU 74 - QD2 LEU 74 2.04 +/- 0.06 100.000% *100.0000% (0.44 10.00 3.14 96.96) = 100.000% kept Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2692 (-0.11, 1.62, 25.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2693 (8.60, 0.89, 25.32 ppm): 8 chemical-shift based assignments, quality = 0.0637, support = 1.43, residual support = 6.55: HN VAL 73 - QD1 LEU 17 5.01 +/- 0.77 73.106% * 84.7017% (0.06 1.45 6.62) = 98.968% kept HN VAL 80 - QD1 LEU 90 11.57 +/- 4.22 13.137% * 2.3014% (0.13 0.02 0.02) = 0.483% HN LYS+ 20 - QD1 LEU 17 8.50 +/- 1.32 6.166% * 2.3608% (0.13 0.02 0.02) = 0.233% HN LYS+ 20 - QD1 LEU 90 17.10 +/- 4.49 3.782% * 3.4871% (0.19 0.02 0.02) = 0.211% HN VAL 73 - QD1 LEU 90 11.46 +/- 2.97 2.709% * 1.7316% (0.10 0.02 0.02) = 0.075% HN VAL 80 - QD1 LEU 17 11.06 +/- 1.43 0.818% * 1.5581% (0.09 0.02 0.02) = 0.020% HN THR 39 - QD1 LEU 90 22.82 +/- 4.55 0.215% * 2.3014% (0.13 0.02 0.02) = 0.008% HN THR 39 - QD1 LEU 17 17.31 +/- 2.44 0.067% * 1.5581% (0.09 0.02 0.02) = 0.002% Distance limit 5.09 A violated in 2 structures by 0.27 A, kept. Peak 2694 (7.84, 1.40, 25.25 ppm): 10 chemical-shift based assignments, quality = 0.125, support = 0.0199, residual support = 0.0199: HE22 GLN 16 - HG3 LYS+ 55 11.06 +/- 1.74 31.930% * 3.1704% (0.04 0.02 0.02) = 30.994% kept HN LYS+ 63 - HG3 LYS+ 55 12.24 +/- 2.00 22.588% * 3.0500% (0.04 0.02 0.02) = 21.094% kept HD22 ASN 89 - HG3 LYS+ 108 27.14 +/- 6.93 1.801% * 23.9321% (0.33 0.02 0.02) = 13.197% kept HE22 GLN 16 - HG3 LYS+ 108 18.64 +/- 2.17 1.649% * 23.4276% (0.32 0.02 0.02) = 11.831% kept HE21 GLN 16 - HG3 LYS+ 55 10.66 +/- 1.41 36.185% * 1.0053% (0.01 0.02 0.02) = 11.138% kept HE21 GLN 16 - HG3 LYS+ 108 18.51 +/- 2.46 1.730% * 7.4289% (0.10 0.02 0.02) = 3.935% kept HN LYS+ 63 - HG3 LYS+ 108 26.55 +/- 5.76 0.565% * 22.5384% (0.31 0.02 0.02) = 3.897% kept HD22 ASN 89 - HG3 LYS+ 55 20.96 +/- 4.82 2.664% * 3.2387% (0.04 0.02 0.02) = 2.642% kept HN THR 38 - HG3 LYS+ 108 32.58 +/- 7.94 0.308% * 10.7534% (0.15 0.02 0.02) = 1.013% kept HN THR 38 - HG3 LYS+ 55 23.75 +/- 3.74 0.581% * 1.4552% (0.02 0.02 0.02) = 0.259% Distance limit 5.50 A violated in 20 structures by 3.40 A, eliminated. Peak unassigned. Peak 2695 (4.04, 0.90, 25.23 ppm): 12 chemical-shift based assignments, quality = 0.0938, support = 4.5, residual support = 42.2: T HD3 PRO 52 - QD1 LEU 17 4.02 +/- 0.73 67.484% * 92.5036% (0.09 10.00 4.51 42.31) = 99.668% kept T HB3 SER 77 - QD1 LEU 17 7.07 +/- 2.82 18.493% * 0.9182% (0.09 10.00 0.02 0.02) = 0.271% HB3 SER 85 - QD1 LEU 90 7.26 +/- 2.73 11.433% * 0.2220% (0.23 1.00 0.02 0.02) = 0.041% T HA LYS+ 44 - QD1 LEU 17 12.34 +/- 2.84 0.329% * 1.4804% (0.15 10.00 0.02 0.02) = 0.008% T HD3 PRO 52 - QD1 LEU 90 12.28 +/- 2.17 0.263% * 1.3799% (0.14 10.00 0.02 0.02) = 0.006% T HA LYS+ 44 - QD1 LEU 90 17.89 +/- 4.37 0.125% * 2.2084% (0.22 10.00 0.02 0.02) = 0.004% HB3 SER 77 - QD1 LEU 90 12.20 +/- 3.03 0.392% * 0.1370% (0.14 1.00 0.02 0.02) = 0.001% HB2 SER 49 - QD1 LEU 17 9.09 +/- 1.74 1.285% * 0.0402% (0.04 1.00 0.02 0.02) = 0.001% HB3 SER 85 - QD1 LEU 17 12.90 +/- 2.30 0.092% * 0.1488% (0.15 1.00 0.02 0.02) = 0.000% T HB THR 38 - QD1 LEU 17 18.19 +/- 2.65 0.009% * 0.7846% (0.08 10.00 0.02 0.02) = 0.000% HB2 SER 49 - QD1 LEU 90 15.12 +/- 4.03 0.089% * 0.0600% (0.06 1.00 0.02 0.02) = 0.000% HB THR 38 - QD1 LEU 90 23.88 +/- 4.49 0.005% * 0.1170% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 2696 (3.58, 1.94, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.631, support = 1.93, residual support = 16.1: O HD2 PRO 31 - HG3 PRO 31 2.81 +/- 0.17 99.983% * 82.3578% (0.63 1.00 1.93 16.08) = 99.999% kept T HD2 PRO 104 - HG3 PRO 31 19.32 +/- 4.57 0.004% * 9.0080% (0.67 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG3 PRO 31 17.22 +/- 2.80 0.004% * 7.9665% (0.59 10.00 0.02 0.02) = 0.000% HA ILE 48 - HG3 PRO 31 17.22 +/- 4.36 0.010% * 0.6678% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 2697 (3.49, 1.77, 25.40 ppm): 14 chemical-shift based assignments, quality = 0.159, support = 3.15, residual support = 15.7: O T HD3 PRO 31 - HG2 PRO 31 2.85 +/- 0.18 40.933% * 50.5314% (0.13 10.00 3.22 16.08) = 72.464% kept O HB3 PRO 31 - HG2 PRO 31 2.69 +/- 0.31 56.621% * 12.6676% (0.21 1.00 2.97 16.08) = 25.128% kept HA1 GLY 30 - HG2 PRO 31 4.76 +/- 0.40 2.183% * 31.4351% (0.57 1.00 2.78 1.59) = 2.405% kept T HD3 PRO 31 - HG2 LYS+ 108 24.95 +/- 8.26 0.146% * 0.4548% (0.11 10.00 0.02 0.02) = 0.002% HA1 GLY 30 - HG2 LYS+ 108 24.31 +/- 7.80 0.059% * 0.2038% (0.51 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG2 PRO 31 16.91 +/- 3.23 0.002% * 2.1061% (0.53 10.00 0.02 0.02) = 0.000% HB3 SER 69 - HG2 PRO 31 17.32 +/- 5.08 0.018% * 0.2036% (0.51 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG2 LYS+ 108 18.29 +/- 2.05 0.001% * 1.8957% (0.48 10.00 0.02 0.02) = 0.000% HB3 PRO 31 - HG2 LYS+ 108 26.42 +/- 8.39 0.012% * 0.0767% (0.19 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - HG2 PRO 31 20.13 +/- 5.85 0.015% * 0.0449% (0.11 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG2 PRO 31 16.89 +/- 4.19 0.005% * 0.0824% (0.21 1.00 0.02 0.02) = 0.000% HB3 SER 69 - HG2 LYS+ 108 20.99 +/- 4.18 0.002% * 0.1832% (0.46 1.00 0.02 0.02) = 0.000% HA1 GLY 71 - HG2 LYS+ 108 21.06 +/- 5.15 0.002% * 0.0404% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 48 - HG2 LYS+ 108 22.49 +/- 3.31 0.000% * 0.0742% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 2698 (2.27, 0.90, 25.33 ppm): 12 chemical-shift based assignments, quality = 0.0747, support = 4.5, residual support = 42.2: T HD3 PRO 52 - QD1 LEU 17 4.02 +/- 0.73 82.317% * 96.0956% (0.07 10.00 4.51 42.31) = 99.689% kept HB VAL 80 - QD1 LEU 90 11.52 +/- 4.53 12.124% * 1.9610% (0.09 1.00 0.32 0.02) = 0.300% T HD3 PRO 52 - QD1 LEU 90 12.28 +/- 2.17 0.532% * 1.1508% (0.09 10.00 0.02 0.02) = 0.008% HG2 GLU- 56 - QD1 LEU 90 15.02 +/- 5.59 2.083% * 0.0476% (0.04 1.00 0.02 0.02) = 0.001% HB2 PRO 86 - QD1 LEU 90 9.57 +/- 1.79 1.257% * 0.0375% (0.03 1.00 0.02 0.02) = 0.001% HB VAL 80 - QD1 LEU 17 10.86 +/- 1.55 0.345% * 0.1012% (0.08 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 LEU 17 12.06 +/- 1.59 0.284% * 0.0801% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 56 - QD1 LEU 17 11.70 +/- 2.35 0.541% * 0.0398% (0.03 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 LEU 90 15.59 +/- 3.60 0.143% * 0.0959% (0.07 1.00 0.02 0.02) = 0.000% T HB2 PRO 86 - QD1 LEU 17 16.71 +/- 2.47 0.043% * 0.3129% (0.02 10.00 0.02 0.02) = 0.000% HG3 GLU- 10 - QD1 LEU 17 12.84 +/- 2.40 0.213% * 0.0354% (0.03 1.00 0.02 0.02) = 0.000% HG3 GLU- 10 - QD1 LEU 90 19.24 +/- 5.17 0.117% * 0.0423% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.03 A, kept. Peak 2699 (1.95, 1.94, 25.25 ppm): 1 diagonal assignment: HG3 PRO 31 - HG3 PRO 31 (0.33) kept Peak 2700 (1.95, 1.77, 25.39 ppm): 24 chemical-shift based assignments, quality = 0.503, support = 2.96, residual support = 16.1: O HG3 PRO 31 - HG2 PRO 31 1.75 +/- 0.00 99.930% * 75.5338% (0.50 1.00 2.96 16.08) = 100.000% kept HB3 GLU- 109 - HG2 LYS+ 108 7.06 +/- 0.99 0.044% * 0.5390% (0.53 1.00 0.02 9.12) = 0.000% HG3 PRO 31 - HG2 LYS+ 108 25.93 +/- 8.83 0.011% * 0.5110% (0.50 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HG2 LYS+ 108 18.78 +/- 3.79 0.000% * 4.7592% (0.47 10.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 LYS+ 108 11.75 +/- 2.43 0.003% * 0.2554% (0.25 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HG2 PRO 31 21.39 +/- 4.97 0.000% * 4.7580% (0.47 10.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HG2 PRO 31 25.89 +/- 8.48 0.001% * 0.5388% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 29 - HG2 PRO 31 9.10 +/- 0.78 0.006% * 0.0998% (0.10 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG2 PRO 31 16.91 +/- 3.23 0.000% * 1.8578% (0.18 10.00 0.02 0.02) = 0.000% HB VAL 13 - HG2 PRO 31 17.15 +/- 4.57 0.001% * 0.5646% (0.56 1.00 0.02 0.02) = 0.000% T HB2 PRO 116 - HG2 LYS+ 108 21.55 +/- 4.10 0.000% * 2.1384% (0.21 10.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HG2 LYS+ 108 16.83 +/- 4.87 0.001% * 0.3686% (0.36 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HG2 LYS+ 108 13.66 +/- 2.00 0.001% * 0.2773% (0.27 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HG2 LYS+ 108 19.64 +/- 3.97 0.000% * 0.5685% (0.56 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG2 LYS+ 108 18.29 +/- 2.05 0.000% * 1.8583% (0.18 10.00 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 PRO 31 29.54 +/-11.22 0.001% * 0.2554% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 13 - HG2 LYS+ 108 19.57 +/- 4.73 0.000% * 0.5647% (0.56 1.00 0.02 0.02) = 0.000% HG3 PRO 104 - HG2 PRO 31 18.99 +/- 4.52 0.000% * 0.2773% (0.27 1.00 0.02 0.02) = 0.000% T HB2 PRO 116 - HG2 PRO 31 35.22 +/-12.32 0.000% * 2.1379% (0.21 10.00 0.02 0.02) = 0.000% HB ILE 29 - HG2 LYS+ 108 25.19 +/- 7.84 0.000% * 0.0998% (0.10 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HG2 PRO 31 21.04 +/- 4.30 0.000% * 0.3685% (0.36 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HG2 PRO 31 34.10 +/-11.98 0.000% * 0.5684% (0.56 1.00 0.02 0.02) = 0.000% HB VAL 122 - HG2 PRO 31 48.52 +/-15.43 0.000% * 0.5497% (0.54 1.00 0.02 0.02) = 0.000% HB VAL 122 - HG2 LYS+ 108 37.61 +/- 6.32 0.000% * 0.5499% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2701 (1.78, 1.77, 25.44 ppm): 2 diagonal assignments: HG2 PRO 31 - HG2 PRO 31 (0.53) kept HG2 LYS+ 108 - HG2 LYS+ 108 (0.40) kept Peak 2702 (1.72, 0.82, 25.52 ppm): 12 chemical-shift based assignments, quality = 0.358, support = 3.57, residual support = 54.0: T HD3 PRO 52 - QD2 LEU 17 4.77 +/- 1.45 37.430% * 61.0074% (0.14 10.00 4.30 42.31) = 59.280% kept HB2 GLN 16 - QD2 LEU 17 4.71 +/- 1.29 41.944% * 37.0795% (0.68 1.00 2.52 71.67) = 40.375% kept HB3 GLU- 50 - QD2 LEU 17 7.14 +/- 2.27 10.559% * 0.9763% (0.45 1.00 0.10 0.02) = 0.268% HB ILE 48 - QD2 LEU 17 9.51 +/- 3.33 10.065% * 0.2972% (0.69 1.00 0.02 0.02) = 0.078% T HD3 PRO 52 - HG2 LYS+ 117 36.81 +/- 6.51 0.000% * 0.1620% (0.04 10.00 0.02 0.02) = 0.000% HB ILE 48 - HG2 LYS+ 117 40.44 +/- 8.78 0.000% * 0.0789% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 16 - HG2 LYS+ 117 35.92 +/- 7.82 0.000% * 0.0781% (0.18 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG3 LYS+ 117 36.55 +/- 6.76 0.000% * 0.1177% (0.03 10.00 0.02 0.02) = 0.000% HB2 GLN 16 - HG3 LYS+ 117 35.64 +/- 7.95 0.000% * 0.0567% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 48 - HG3 LYS+ 117 40.24 +/- 8.99 0.000% * 0.0573% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLU- 50 - HG2 LYS+ 117 38.41 +/- 8.91 0.000% * 0.0515% (0.12 1.00 0.02 0.02) = 0.000% HB3 GLU- 50 - HG3 LYS+ 117 38.16 +/- 9.10 0.000% * 0.0374% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 1 structures by 0.09 A, kept. Peak 2705 (0.73, 3.44, 66.58 ppm): 12 chemical-shift based assignments, quality = 0.439, support = 0.737, residual support = 18.8: QG2 ILE 48 - HA VAL 62 4.72 +/- 1.21 65.122% * 73.2184% (0.43 0.75 19.14) = 98.215% kept HG3 LYS+ 66 - HA VAL 62 7.13 +/- 2.42 22.732% * 3.3505% (0.75 0.02 0.02) = 1.569% kept HG3 LYS+ 44 - HA VAL 62 9.34 +/- 2.65 6.010% * 0.6189% (0.14 0.02 0.02) = 0.077% HG2 PRO 59 - HA VAL 62 8.95 +/- 2.13 4.704% * 0.6189% (0.14 0.02 0.02) = 0.060% QD1 ILE 68 - HA VAL 62 10.65 +/- 1.88 0.545% * 4.0113% (0.89 0.02 0.02) = 0.045% QG2 VAL 40 - HA VAL 62 13.46 +/- 2.29 0.195% * 3.7029% (0.82 0.02 0.02) = 0.015% QG2 ILE 101 - HA VAL 62 13.31 +/- 2.73 0.375% * 1.5055% (0.34 0.02 0.02) = 0.012% HG LEU 74 - HA VAL 62 13.30 +/- 2.76 0.253% * 0.6778% (0.15 0.02 0.02) = 0.004% QD1 LEU 9 - HA VAL 62 22.06 +/- 5.22 0.028% * 3.7945% (0.84 0.02 0.02) = 0.002% QD2 LEU 9 - HA VAL 62 22.19 +/- 4.47 0.017% * 4.0113% (0.89 0.02 0.02) = 0.001% HG2 LYS+ 120 - HA VAL 62 47.72 +/-13.08 0.012% * 3.8711% (0.86 0.02 0.02) = 0.001% HB2 LEU 9 - HA VAL 62 25.61 +/- 5.32 0.007% * 0.6189% (0.14 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 2706 (0.69, 1.77, 25.28 ppm): 18 chemical-shift based assignments, quality = 0.431, support = 0.0194, residual support = 0.0194: QD1 ILE 19 - HG2 PRO 31 9.24 +/- 2.92 36.800% * 4.6565% (0.34 0.02 0.02) = 36.947% kept HG12 ILE 19 - HG2 PRO 31 11.05 +/- 3.36 12.711% * 4.6877% (0.34 0.02 0.02) = 12.848% kept QD1 ILE 19 - HG2 LYS+ 108 18.14 +/- 4.63 4.894% * 11.7884% (0.86 0.02 0.02) = 12.440% kept QG2 VAL 94 - HG2 LYS+ 108 16.35 +/- 3.01 2.585% * 11.8937% (0.87 0.02 0.02) = 6.628% kept QG2 ILE 101 - HG2 LYS+ 108 13.42 +/- 2.95 7.818% * 3.6710% (0.27 0.02 0.02) = 6.188% kept QG2 VAL 94 - HG2 PRO 31 14.76 +/- 3.72 5.448% * 4.6981% (0.34 0.02 0.02) = 5.519% kept HG2 PRO 59 - HG2 PRO 31 22.52 +/- 6.11 5.385% * 2.8495% (0.21 0.02 0.02) = 3.309% kept HB2 LEU 9 - HG2 PRO 31 21.97 +/- 6.35 4.638% * 2.8495% (0.21 0.02 0.02) = 2.850% kept HB2 LEU 9 - HG2 LYS+ 108 23.30 +/- 7.93 1.665% * 7.2139% (0.53 0.02 0.02) = 2.589% kept HG12 ILE 19 - HG2 LYS+ 108 21.39 +/- 5.05 0.896% * 11.8673% (0.87 0.02 0.02) = 2.294% kept QG1 VAL 62 - HG2 PRO 31 16.41 +/- 4.43 3.306% * 3.0392% (0.22 0.02 0.02) = 2.167% kept QG2 ILE 48 - HG2 PRO 31 13.98 +/- 3.51 8.133% * 1.0460% (0.08 0.02 0.02) = 1.834% kept QG1 VAL 62 - HG2 LYS+ 108 20.86 +/- 4.63 0.890% * 7.6941% (0.56 0.02 0.02) = 1.476% kept HG LEU 67 - HG2 PRO 31 18.82 +/- 5.38 1.428% * 3.0392% (0.22 0.02 0.02) = 0.936% QG2 ILE 101 - HG2 PRO 31 15.12 +/- 3.24 1.985% * 1.4501% (0.11 0.02 0.02) = 0.621% HG2 PRO 59 - HG2 LYS+ 108 23.62 +/- 4.93 0.362% * 7.2139% (0.53 0.02 0.02) = 0.562% QG2 ILE 48 - HG2 LYS+ 108 18.69 +/- 3.63 0.881% * 2.6479% (0.19 0.02 0.02) = 0.503% HG LEU 67 - HG2 LYS+ 108 24.33 +/- 3.09 0.175% * 7.6941% (0.56 0.02 0.02) = 0.291% Distance limit 5.50 A violated in 16 structures by 1.91 A, eliminated. Peak unassigned. Peak 2708 (8.96, 1.03, 24.99 ppm): 5 chemical-shift based assignments, quality = 0.0263, support = 3.36, residual support = 14.4: HN PHE 21 - HG2 LYS+ 20 3.64 +/- 0.84 86.307% * 60.5471% (0.03 3.54 15.66) = 91.856% kept HN ARG+ 22 - HG2 LYS+ 20 5.53 +/- 1.12 12.643% * 36.5684% (0.04 1.33 0.27) = 8.127% kept HN LEU 17 - HG2 LYS+ 20 10.71 +/- 2.18 0.515% * 1.2183% (0.09 0.02 0.02) = 0.011% HN THR 96 - HG2 LYS+ 20 15.04 +/- 4.53 0.414% * 0.4613% (0.03 0.02 0.02) = 0.003% HN MET 97 - HG2 LYS+ 20 14.81 +/- 4.31 0.122% * 1.2049% (0.09 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2709 (8.83, 1.46, 25.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2711 (8.32, 1.46, 24.97 ppm): 7 chemical-shift based assignments, quality = 0.0181, support = 3.78, residual support = 9.11: HN GLU- 109 - HG3 LYS+ 108 4.51 +/- 0.87 97.442% * 88.1365% (0.02 3.78 9.12) = 99.944% kept HN GLY 114 - HG3 LYS+ 108 15.76 +/- 3.60 0.633% * 2.9600% (0.12 0.02 0.02) = 0.022% HN ASN 76 - HG3 LYS+ 108 15.99 +/- 4.71 0.435% * 3.0198% (0.12 0.02 0.02) = 0.015% HN VAL 99 - HG3 LYS+ 108 17.94 +/- 4.49 0.367% * 2.5224% (0.10 0.02 0.02) = 0.011% HN LEU 9 - HG3 LYS+ 108 23.44 +/- 9.50 1.038% * 0.5976% (0.02 0.02 0.02) = 0.007% HN ALA 91 - HG3 LYS+ 108 24.54 +/- 5.95 0.061% * 0.9321% (0.04 0.02 0.02) = 0.001% HN GLU- 50 - HG3 LYS+ 108 21.52 +/- 3.71 0.024% * 1.8316% (0.07 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2712 (4.79, 0.90, 24.99 ppm): 12 chemical-shift based assignments, quality = 0.0428, support = 3.76, residual support = 32.8: HD3 PRO 52 - QD1 LEU 17 4.02 +/- 0.73 81.026% * 33.3455% (0.02 4.51 42.31) = 76.743% kept HA ASN 15 - QD1 LEU 17 6.53 +/- 1.53 13.771% * 59.2517% (0.12 1.28 1.38) = 23.177% kept HA ASN 15 - QD1 LEU 90 15.79 +/- 4.40 2.061% * 0.9700% (0.13 0.02 0.02) = 0.057% HA GLU- 107 - QD1 LEU 90 18.47 +/- 5.78 2.357% * 0.2697% (0.04 0.02 0.02) = 0.018% HA GLU- 107 - QD1 LEU 17 12.56 +/- 2.32 0.368% * 0.2568% (0.03 0.02 0.02) = 0.003% HD3 PRO 52 - QD1 LEU 90 12.28 +/- 2.17 0.386% * 0.1552% (0.02 0.02 0.02) = 0.002% HA LYS+ 113 - QD1 LEU 17 21.50 +/- 4.06 0.019% * 1.0298% (0.13 0.02 0.02) = 0.001% HA PRO 116 - QD1 LEU 17 26.40 +/- 5.10 0.004% * 0.9506% (0.12 0.02 0.02) = 0.000% HA ASP- 115 - QD1 LEU 17 25.60 +/- 4.19 0.004% * 0.8246% (0.11 0.02 0.02) = 0.000% HA LYS+ 113 - QD1 LEU 90 27.06 +/- 5.34 0.003% * 1.0816% (0.14 0.02 0.02) = 0.000% HA PRO 116 - QD1 LEU 90 31.41 +/- 6.46 0.001% * 0.9985% (0.13 0.02 0.02) = 0.000% HA ASP- 115 - QD1 LEU 90 30.69 +/- 5.61 0.001% * 0.8661% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2713 (4.52, 1.41, 25.08 ppm): 9 chemical-shift based assignments, quality = 0.501, support = 0.02, residual support = 0.02: HA LYS+ 78 - HG3 LYS+ 108 15.89 +/- 7.41 23.409% * 15.5847% (0.80 1.00 0.02 0.02) = 37.758% kept T HD3 PRO 52 - HG3 LYS+ 108 18.78 +/- 1.95 4.447% * 40.8433% (0.21 10.00 0.02 0.02) = 18.798% kept HA GLU- 10 - HG3 LYS+ 108 22.17 +/- 7.13 14.066% * 10.2855% (0.53 1.00 0.02 0.02) = 14.974% kept HA LYS+ 55 - HG3 LYS+ 108 19.23 +/- 3.77 9.997% * 7.7391% (0.40 1.00 0.02 0.02) = 8.007% kept HA SER 77 - HG3 LYS+ 108 15.16 +/- 6.25 22.418% * 2.7845% (0.14 1.00 0.02 0.02) = 6.461% kept HA LEU 17 - HG3 LYS+ 108 19.20 +/- 2.84 8.517% * 5.4235% (0.28 1.00 0.02 0.02) = 4.781% kept HA VAL 73 - HG3 LYS+ 108 17.98 +/- 3.91 7.731% * 4.6930% (0.24 1.00 0.02 0.02) = 3.755% kept HA THR 79 - HG3 LYS+ 108 17.72 +/- 6.21 7.077% * 4.9073% (0.25 1.00 0.02 0.02) = 3.594% kept HB THR 46 - HG3 LYS+ 108 26.52 +/- 5.64 2.339% * 7.7391% (0.40 1.00 0.02 0.02) = 1.873% kept Distance limit 5.50 A violated in 19 structures by 4.84 A, eliminated. Peak unassigned. Peak 2714 (4.50, 1.28, 25.06 ppm): 16 chemical-shift based assignments, quality = 0.0887, support = 2.35, residual support = 10.5: HD3 PRO 52 - QB ALA 103 5.84 +/- 0.83 26.425% * 34.7789% (0.04 1.00 4.06 20.60) = 48.356% kept HA LYS+ 55 - QB ALA 103 7.08 +/- 2.96 30.613% * 22.4912% (0.14 1.00 0.72 1.41) = 36.228% kept HA VAL 73 - QB ALA 103 6.58 +/- 1.82 23.365% * 11.1947% (0.06 1.00 0.88 0.56) = 13.763% kept HB THR 46 - HG2 LYS+ 32 10.78 +/- 3.57 5.296% * 3.7629% (0.87 1.00 0.02 0.02) = 1.049% kept HA LYS+ 55 - HG2 LYS+ 32 18.85 +/- 4.45 0.776% * 3.7629% (0.87 1.00 0.02 0.02) = 0.154% HA ASN 76 - QB ALA 103 8.93 +/- 2.41 7.030% * 0.3874% (0.09 1.00 0.02 0.02) = 0.143% HA SER 77 - QB ALA 103 8.17 +/- 1.94 4.454% * 0.5728% (0.13 1.00 0.02 0.02) = 0.134% T HD3 PRO 52 - HG2 LYS+ 32 15.16 +/- 2.79 0.228% * 10.2850% (0.24 10.00 0.02 0.02) = 0.124% HB THR 46 - QB ALA 103 13.32 +/- 2.65 1.065% * 0.6260% (0.14 1.00 0.02 0.02) = 0.035% HA LYS+ 78 - QB ALA 103 10.94 +/- 2.16 0.668% * 0.1776% (0.04 1.00 0.02 0.02) = 0.006% HA SER 77 - HG2 LYS+ 32 23.12 +/- 3.56 0.020% * 3.4428% (0.79 1.00 0.02 0.02) = 0.004% HA VAL 73 - HG2 LYS+ 32 17.71 +/- 2.83 0.041% * 1.5366% (0.35 1.00 0.02 0.02) = 0.003% HA ASN 76 - HG2 LYS+ 32 22.59 +/- 2.67 0.010% * 2.3284% (0.54 1.00 0.02 0.02) = 0.001% HA LYS+ 78 - HG2 LYS+ 32 25.84 +/- 4.09 0.007% * 1.0674% (0.25 1.00 0.02 0.02) = 0.000% HA CYS 123 - HG2 LYS+ 32 51.53 +/-14.08 0.001% * 3.0740% (0.71 1.00 0.02 0.02) = 0.000% HA CYS 123 - QB ALA 103 38.26 +/- 8.04 0.001% * 0.5114% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 2715 (4.35, 1.44, 25.03 ppm): 14 chemical-shift based assignments, quality = 0.438, support = 0.0198, residual support = 0.0198: HA VAL 73 - HG3 LYS+ 108 17.98 +/- 3.91 21.761% * 10.5066% (0.52 0.02 0.02) = 29.348% kept HB3 HIS+ 4 - HG3 LYS+ 108 25.80 +/-10.39 15.323% * 7.2875% (0.36 0.02 0.02) = 14.334% kept HA HIS+ 3 - HG3 LYS+ 108 26.73 +/-10.90 9.504% * 10.5152% (0.53 0.02 0.02) = 12.827% kept HA2 GLY 26 - HG3 LYS+ 108 28.18 +/- 8.92 7.297% * 8.4951% (0.42 0.02 0.02) = 7.957% kept HA1 GLY 26 - HG3 LYS+ 108 28.32 +/- 8.73 5.283% * 10.5855% (0.53 0.02 0.02) = 7.179% kept HA MET 1 - HG3 LYS+ 108 28.97 +/-11.16 4.545% * 10.2385% (0.51 0.02 0.02) = 5.973% kept HD3 PRO 52 - HG3 LYS+ 108 18.78 +/- 1.95 11.014% * 3.7650% (0.19 0.02 0.02) = 5.323% kept HA LYS+ 117 - HG3 LYS+ 108 24.36 +/- 3.96 4.096% * 9.5145% (0.48 0.02 0.02) = 5.002% kept HA VAL 94 - HG3 LYS+ 108 21.68 +/- 3.41 5.661% * 6.4347% (0.32 0.02 0.02) = 4.676% kept HA ASN 57 - HG3 LYS+ 108 22.29 +/- 5.69 9.998% * 2.9497% (0.15 0.02 0.02) = 3.786% kept HB THR 61 - HG3 LYS+ 108 26.62 +/- 5.86 1.621% * 7.2875% (0.36 0.02 0.02) = 1.517% kept HA LYS+ 60 - HG3 LYS+ 108 26.40 +/- 5.67 2.204% * 3.9817% (0.20 0.02 0.02) = 1.126% kept HA THR 38 - HG3 LYS+ 108 31.93 +/- 7.96 0.988% * 5.1640% (0.26 0.02 0.02) = 0.655% HA ALA 37 - HG3 LYS+ 108 33.17 +/- 8.36 0.705% * 3.2745% (0.16 0.02 0.02) = 0.296% Distance limit 5.18 A violated in 20 structures by 6.60 A, eliminated. Peak unassigned. Peak 2716 (4.36, 1.33, 25.04 ppm): 30 chemical-shift based assignments, quality = 0.301, support = 2.58, residual support = 10.8: HD3 PRO 52 - QB ALA 103 5.84 +/- 0.83 25.210% * 46.7114% (0.19 4.06 20.60) = 51.497% kept HA VAL 73 - QB ALA 103 6.58 +/- 1.82 25.914% * 28.6416% (0.54 0.88 0.56) = 32.456% kept HA TRP 51 - QB ALA 103 6.24 +/- 1.50 27.110% * 12.9806% (0.17 1.28 0.29) = 15.389% kept HA ASN 57 - QB ALA 103 10.60 +/- 3.30 6.576% * 1.4556% (0.29 0.08 0.02) = 0.419% HA1 GLY 26 - HG3 LYS+ 20 10.00 +/- 2.30 5.793% * 0.4130% (0.34 0.02 0.02) = 0.105% HA2 GLY 26 - HG3 LYS+ 20 9.85 +/- 2.05 3.933% * 0.4385% (0.36 0.02 0.02) = 0.075% HA VAL 94 - QB ALA 103 9.40 +/- 1.29 2.391% * 0.2236% (0.19 0.02 0.02) = 0.023% HB THR 61 - QB ALA 103 13.42 +/- 3.57 0.751% * 0.2695% (0.22 0.02 0.02) = 0.009% HA LYS+ 60 - QB ALA 103 13.69 +/- 2.81 0.334% * 0.4241% (0.35 0.02 0.02) = 0.006% HA VAL 94 - HG3 LYS+ 20 14.33 +/- 3.87 0.832% * 0.1526% (0.13 0.02 0.02) = 0.006% HA VAL 73 - HG3 LYS+ 20 14.93 +/- 2.91 0.117% * 0.4463% (0.37 0.02 0.02) = 0.002% HA TRP 51 - HG3 LYS+ 20 13.03 +/- 2.48 0.283% * 0.1381% (0.11 0.02 0.02) = 0.002% HA2 GLY 26 - QB ALA 103 18.88 +/- 4.62 0.057% * 0.6427% (0.53 0.02 0.02) = 0.002% HD3 PRO 52 - HG3 LYS+ 20 13.32 +/- 2.05 0.231% * 0.1568% (0.13 0.02 0.02) = 0.002% HA ASN 57 - HG3 LYS+ 20 21.04 +/- 4.53 0.135% * 0.2354% (0.20 0.02 0.02) = 0.001% HA1 GLY 26 - QB ALA 103 18.89 +/- 4.73 0.049% * 0.6052% (0.50 0.02 0.02) = 0.001% HA MET 1 - QB ALA 103 23.33 +/- 5.32 0.046% * 0.6427% (0.53 0.02 0.02) = 0.001% HB3 HIS+ 4 - QB ALA 103 20.45 +/- 3.99 0.030% * 0.6052% (0.50 0.02 0.02) = 0.001% HA THR 38 - HG3 LYS+ 20 18.45 +/- 3.58 0.049% * 0.3419% (0.28 0.02 0.02) = 0.001% HA THR 38 - QB ALA 103 19.47 +/- 2.77 0.025% * 0.5011% (0.42 0.02 0.02) = 0.001% HA HIS+ 3 - QB ALA 103 21.21 +/- 3.38 0.020% * 0.5477% (0.46 0.02 0.02) = 0.000% HB3 HIS+ 4 - HG3 LYS+ 20 23.51 +/- 6.12 0.023% * 0.4130% (0.34 0.02 0.02) = 0.000% HA ALA 37 - QB ALA 103 20.85 +/- 2.70 0.016% * 0.3712% (0.31 0.02 0.02) = 0.000% HA LYS+ 60 - HG3 LYS+ 20 22.94 +/- 4.21 0.019% * 0.2894% (0.24 0.02 0.02) = 0.000% HA LYS+ 117 - QB ALA 103 27.34 +/- 4.72 0.007% * 0.6557% (0.54 0.02 0.02) = 0.000% HA ALA 37 - HG3 LYS+ 20 20.31 +/- 2.88 0.018% * 0.2533% (0.21 0.02 0.02) = 0.000% HA HIS+ 3 - HG3 LYS+ 20 25.12 +/- 5.81 0.010% * 0.3737% (0.31 0.02 0.02) = 0.000% HB THR 61 - HG3 LYS+ 20 22.21 +/- 3.01 0.012% * 0.1839% (0.15 0.02 0.02) = 0.000% HA MET 1 - HG3 LYS+ 20 28.26 +/- 6.79 0.005% * 0.4385% (0.36 0.02 0.02) = 0.000% HA LYS+ 117 - HG3 LYS+ 20 35.97 +/- 9.73 0.002% * 0.4474% (0.37 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 1 structures by 0.07 A, kept. Peak 2717 (4.30, 0.91, 25.09 ppm): 26 chemical-shift based assignments, quality = 0.263, support = 3.92, residual support = 16.4: HA VAL 73 - QD1 LEU 17 3.78 +/- 1.38 54.476% * 60.6191% (0.31 3.70 6.62) = 72.596% kept HD3 PRO 52 - QD1 LEU 17 4.02 +/- 0.73 33.792% * 36.8348% (0.15 4.51 42.31) = 27.363% kept HA PRO 104 - QD1 LEU 17 7.45 +/- 2.14 2.354% * 0.3951% (0.37 0.02 0.02) = 0.020% HA PRO 52 - QD1 LEU 17 6.27 +/- 0.96 4.999% * 0.1161% (0.11 0.02 42.31) = 0.013% HA THR 106 - QD1 LEU 17 10.17 +/- 2.49 0.629% * 0.3033% (0.28 0.02 0.02) = 0.004% HA VAL 65 - HG3 LYS+ 63 7.93 +/- 1.28 2.840% * 0.0126% (0.01 0.02 0.02) = 0.001% HA LEU 90 - QD1 LEU 17 12.16 +/- 1.87 0.093% * 0.3745% (0.35 0.02 0.02) = 0.001% HA ALA 91 - QD1 LEU 17 10.34 +/- 2.02 0.262% * 0.1289% (0.12 0.02 0.02) = 0.001% HA ILE 29 - QD1 LEU 17 13.08 +/- 1.85 0.095% * 0.2869% (0.27 0.02 0.02) = 0.001% HA ARG+ 84 - QD1 LEU 17 11.46 +/- 1.84 0.076% * 0.0826% (0.08 0.02 0.02) = 0.000% HD3 PRO 59 - QD1 LEU 17 12.59 +/- 1.67 0.052% * 0.1161% (0.11 0.02 0.02) = 0.000% HA SER 85 - QD1 LEU 17 13.22 +/- 1.86 0.036% * 0.1161% (0.11 0.02 0.02) = 0.000% HA VAL 65 - QD1 LEU 17 12.71 +/- 1.35 0.038% * 0.0930% (0.09 0.02 0.02) = 0.000% HD3 PRO 59 - HG3 LYS+ 63 11.17 +/- 2.56 0.147% * 0.0157% (0.01 0.02 0.02) = 0.000% HA PRO 112 - QD1 LEU 17 19.54 +/- 3.69 0.006% * 0.1717% (0.16 0.02 0.02) = 0.000% HA LEU 90 - HG3 LYS+ 63 20.09 +/- 6.42 0.017% * 0.0506% (0.05 0.02 0.02) = 0.000% HA PRO 52 - HG3 LYS+ 63 13.66 +/- 2.17 0.039% * 0.0157% (0.01 0.02 0.02) = 0.000% HA PRO 104 - HG3 LYS+ 63 20.44 +/- 4.09 0.006% * 0.0534% (0.05 0.02 0.02) = 0.000% HA ALA 91 - HG3 LYS+ 63 18.45 +/- 5.81 0.018% * 0.0174% (0.02 0.02 0.02) = 0.000% HA VAL 73 - HG3 LYS+ 63 19.10 +/- 2.73 0.006% * 0.0443% (0.04 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 LYS+ 63 15.99 +/- 1.62 0.011% * 0.0221% (0.02 0.02 0.02) = 0.000% HA ILE 29 - HG3 LYS+ 63 23.46 +/- 4.91 0.002% * 0.0388% (0.04 0.02 0.02) = 0.000% HA THR 106 - HG3 LYS+ 63 23.87 +/- 4.69 0.001% * 0.0410% (0.04 0.02 0.02) = 0.000% HA SER 85 - HG3 LYS+ 63 25.37 +/- 4.94 0.002% * 0.0157% (0.01 0.02 0.02) = 0.000% HA PRO 112 - HG3 LYS+ 63 34.17 +/- 7.07 0.001% * 0.0232% (0.02 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 LYS+ 63 25.44 +/- 4.70 0.002% * 0.0112% (0.01 0.02 0.02) = 0.000% Distance limit 5.19 A violated in 0 structures by 0.00 A, kept. Peak 2718 (4.27, 1.43, 25.01 ppm): 18 chemical-shift based assignments, quality = 0.287, support = 3.24, residual support = 30.2: O HA LYS+ 108 - HG3 LYS+ 108 3.16 +/- 0.56 98.614% * 86.2554% (0.29 3.24 30.21) = 99.992% kept HA THR 106 - HG3 LYS+ 108 7.66 +/- 0.95 1.156% * 0.4885% (0.26 0.02 0.97) = 0.007% HA2 GLY 114 - HG3 LYS+ 108 16.75 +/- 3.72 0.032% * 0.8628% (0.47 0.02 0.02) = 0.000% HA HIS+ 8 - HG3 LYS+ 108 23.82 +/-10.46 0.102% * 0.1608% (0.09 0.02 0.02) = 0.000% HA GLU- 75 - HG3 LYS+ 108 17.23 +/- 4.07 0.013% * 1.1646% (0.63 0.02 0.02) = 0.000% HA HIS+ 4 - HG3 LYS+ 108 25.35 +/-10.26 0.016% * 0.7207% (0.39 0.02 0.02) = 0.000% HD3 PRO 59 - HG3 LYS+ 108 22.86 +/- 5.39 0.008% * 1.0306% (0.56 0.02 0.02) = 0.000% HA SER 85 - HG3 LYS+ 108 23.99 +/- 6.48 0.007% * 1.0306% (0.56 0.02 0.02) = 0.000% HA GLU- 18 - HG3 LYS+ 108 20.66 +/- 4.72 0.007% * 1.0656% (0.57 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 LYS+ 108 21.96 +/- 6.08 0.005% * 1.1239% (0.61 0.02 0.02) = 0.000% HA VAL 73 - HG3 LYS+ 108 17.98 +/- 3.91 0.008% * 0.7099% (0.38 0.02 0.02) = 0.000% HA PRO 59 - HG3 LYS+ 108 24.23 +/- 5.98 0.010% * 0.4885% (0.26 0.02 0.02) = 0.000% HA GLU- 56 - HG3 LYS+ 108 20.40 +/- 4.72 0.005% * 0.9924% (0.53 0.02 0.02) = 0.000% HA PRO 52 - HG3 LYS+ 108 19.23 +/- 2.75 0.004% * 1.0306% (0.56 0.02 0.02) = 0.000% HA ALA 91 - HG3 LYS+ 108 24.46 +/- 5.04 0.002% * 0.9924% (0.53 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 LYS+ 108 18.78 +/- 1.95 0.004% * 0.4895% (0.26 0.02 0.02) = 0.000% HA LEU 90 - HG3 LYS+ 108 25.09 +/- 6.68 0.005% * 0.2963% (0.16 0.02 0.02) = 0.000% HA VAL 65 - HG3 LYS+ 108 25.95 +/- 5.43 0.001% * 1.0968% (0.59 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 2719 (3.44, 3.44, 66.51 ppm): 1 diagonal assignment: HA VAL 62 - HA VAL 62 (0.96) kept Peak 2720 (3.45, 0.89, 25.09 ppm): 20 chemical-shift based assignments, quality = 0.115, support = 4.5, residual support = 42.1: T HD3 PRO 52 - QD1 LEU 17 4.02 +/- 0.73 59.093% * 91.2305% (0.12 10.00 4.51 42.31) = 99.582% kept HA VAL 80 - QD1 LEU 90 10.96 +/- 3.87 5.091% * 3.7669% (0.29 1.00 0.32 0.02) = 0.354% T HD3 PRO 52 - QD1 LEU 90 12.28 +/- 2.17 0.424% * 2.2030% (0.28 10.00 0.02 0.02) = 0.017% T HA VAL 80 - QD1 LEU 17 9.67 +/- 1.60 0.699% * 0.9637% (0.12 10.00 0.02 0.02) = 0.012% HB2 SER 69 - QD1 LEU 17 6.67 +/- 2.79 19.251% * 0.0329% (0.04 1.00 0.02 0.02) = 0.012% HA1 GLY 71 - QD1 LEU 90 12.52 +/- 3.86 2.732% * 0.1602% (0.20 1.00 0.02 0.02) = 0.008% HB THR 79 - QD1 LEU 90 12.03 +/- 4.08 3.648% * 0.0875% (0.11 1.00 0.02 0.02) = 0.006% HA1 GLY 71 - QD1 LEU 17 8.30 +/- 1.23 2.262% * 0.0663% (0.08 1.00 0.02 0.02) = 0.003% HA ILE 48 - QD1 LEU 17 9.16 +/- 2.23 5.312% * 0.0222% (0.03 1.00 0.02 0.02) = 0.002% T HA VAL 62 - QD1 LEU 17 12.57 +/- 2.49 0.108% * 0.7014% (0.09 10.00 0.02 0.02) = 0.001% HB2 SER 69 - QD1 LEU 90 12.67 +/- 3.13 0.561% * 0.0796% (0.10 1.00 0.02 0.02) = 0.001% HD3 PRO 31 - QD1 LEU 17 12.87 +/- 2.21 0.258% * 0.0625% (0.08 1.00 0.02 0.02) = 0.000% HA VAL 62 - QD1 LEU 90 15.84 +/- 4.01 0.050% * 0.1694% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 31 - QD1 LEU 90 20.59 +/- 5.25 0.050% * 0.1509% (0.19 1.00 0.02 0.02) = 0.000% HB THR 79 - QD1 LEU 17 11.81 +/- 1.98 0.208% * 0.0363% (0.05 1.00 0.02 0.02) = 0.000% HA ILE 48 - QD1 LEU 90 14.92 +/- 3.77 0.105% * 0.0536% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - QD1 LEU 17 14.01 +/- 2.10 0.101% * 0.0433% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 31 - QD1 LEU 90 21.55 +/- 5.07 0.026% * 0.1046% (0.13 1.00 0.02 0.02) = 0.000% HA THR 39 - QD1 LEU 90 23.10 +/- 4.91 0.010% * 0.0462% (0.06 1.00 0.02 0.02) = 0.000% HA THR 39 - QD1 LEU 17 17.74 +/- 2.26 0.011% * 0.0191% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.01 A, kept. Peak 2721 (2.96, 1.42, 25.07 ppm): 8 chemical-shift based assignments, quality = 0.69, support = 0.02, residual support = 0.02: T HD3 PRO 52 - HG3 LYS+ 108 18.78 +/- 1.95 6.906% * 79.5660% (0.84 10.00 0.02 0.02) = 73.179% kept HB3 ASN 76 - HG3 LYS+ 108 15.52 +/- 5.37 41.509% * 1.2726% (0.13 1.00 0.02 0.02) = 7.035% kept HE3 LYS+ 113 - HG3 LYS+ 108 16.05 +/- 3.94 23.842% * 2.0566% (0.22 1.00 0.02 0.02) = 6.530% kept HA1 GLY 58 - HG3 LYS+ 108 22.40 +/- 5.20 5.986% * 4.7253% (0.50 1.00 0.02 0.02) = 3.767% kept HG3 GLU- 18 - HG3 LYS+ 108 21.05 +/- 4.83 9.812% * 2.8133% (0.30 1.00 0.02 0.02) = 3.676% kept HE2 LYS+ 66 - HG3 LYS+ 108 21.94 +/- 4.55 6.720% * 3.3907% (0.36 1.00 0.02 0.02) = 3.035% kept HB2 PHE 21 - HG3 LYS+ 108 25.79 +/- 6.96 4.497% * 4.3393% (0.46 1.00 0.02 0.02) = 2.599% kept HE2 LYS+ 117 - HG3 LYS+ 108 26.87 +/- 4.07 0.729% * 1.8362% (0.19 1.00 0.02 0.02) = 0.178% Distance limit 5.17 A violated in 20 structures by 5.95 A, eliminated. Peak unassigned. Peak 2722 (2.92, 1.34, 25.00 ppm): 10 chemical-shift based assignments, quality = 0.323, support = 4.06, residual support = 20.6: HD3 PRO 52 - QB ALA 103 5.84 +/- 0.83 79.731% * 96.7149% (0.32 4.06 20.60) = 99.918% kept HA1 GLY 58 - QB ALA 103 9.74 +/- 3.04 14.873% * 0.3206% (0.22 0.02 0.02) = 0.062% HD3 PRO 52 - HG3 LYS+ 20 13.32 +/- 2.05 1.021% * 0.4813% (0.33 0.02 0.02) = 0.006% HG3 MET 97 - QB ALA 103 12.84 +/- 1.10 0.811% * 0.4981% (0.34 0.02 0.02) = 0.005% HG3 MET 97 - HG3 LYS+ 20 16.20 +/- 4.86 0.515% * 0.5039% (0.34 0.02 0.02) = 0.003% HE3 LYS+ 60 - QB ALA 103 15.26 +/- 2.21 0.286% * 0.4981% (0.34 0.02 0.02) = 0.002% HB2 HIS+ 98 - QB ALA 103 12.06 +/- 1.60 1.506% * 0.0770% (0.05 0.02 0.02) = 0.002% HB2 HIS+ 98 - HG3 LYS+ 20 16.47 +/- 4.89 1.054% * 0.0779% (0.05 0.02 0.02) = 0.001% HE3 LYS+ 60 - HG3 LYS+ 20 23.77 +/- 5.05 0.083% * 0.5039% (0.34 0.02 0.02) = 0.001% HA1 GLY 58 - HG3 LYS+ 20 19.68 +/- 3.30 0.120% * 0.3243% (0.22 0.02 0.02) = 0.001% Distance limit 5.47 A violated in 7 structures by 0.51 A, kept. Peak 2723 (2.90, 1.29, 24.93 ppm): 10 chemical-shift based assignments, quality = 0.323, support = 4.06, residual support = 20.6: HD3 PRO 52 - QB ALA 103 5.84 +/- 0.83 79.738% * 95.6556% (0.32 4.06 20.60) = 99.898% kept HA1 GLY 58 - QB ALA 103 9.74 +/- 3.04 12.448% * 0.3397% (0.23 0.02 0.02) = 0.055% HG3 MET 97 - HG2 LYS+ 32 17.39 +/- 6.15 3.276% * 0.3630% (0.25 0.02 0.02) = 0.016% HD3 PRO 52 - HG2 LYS+ 32 15.16 +/- 2.79 0.888% * 0.9146% (0.63 0.02 0.02) = 0.011% HB2 HIS+ 98 - QB ALA 103 12.06 +/- 1.60 1.479% * 0.4157% (0.29 0.02 0.02) = 0.008% HB2 HIS+ 98 - HG2 LYS+ 32 18.70 +/- 5.52 0.444% * 0.8078% (0.56 0.02 0.02) = 0.005% HE3 LYS+ 60 - HG2 LYS+ 32 22.67 +/- 5.49 0.471% * 0.4336% (0.30 0.02 0.02) = 0.003% HG3 MET 97 - QB ALA 103 12.84 +/- 1.10 0.771% * 0.1868% (0.13 0.02 0.02) = 0.002% HA1 GLY 58 - HG2 LYS+ 32 19.07 +/- 4.01 0.215% * 0.6601% (0.45 0.02 0.02) = 0.002% HE3 LYS+ 60 - QB ALA 103 15.26 +/- 2.21 0.270% * 0.2231% (0.15 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 6 structures by 0.49 A, kept. Peak 2727 (2.06, 3.43, 66.46 ppm): 15 chemical-shift based assignments, quality = 0.342, support = 3.02, residual support = 37.7: O T HB VAL 62 - HA VAL 62 2.48 +/- 0.20 97.579% * 97.5521% (0.34 10.00 3.02 37.74) = 99.998% kept HA1 GLY 58 - HA VAL 62 6.70 +/- 2.25 2.077% * 0.0381% (0.13 1.00 0.02 1.61) = 0.001% HB2 GLU- 45 - HA VAL 62 9.80 +/- 2.53 0.287% * 0.1681% (0.59 1.00 0.02 0.02) = 0.001% T HD3 PRO 52 - HA VAL 62 11.88 +/- 1.93 0.014% * 1.0225% (0.36 10.00 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA VAL 62 12.34 +/- 2.20 0.030% * 0.2459% (0.86 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA VAL 62 17.90 +/- 4.06 0.004% * 0.2205% (0.77 1.00 0.02 0.02) = 0.000% HB2 LEU 43 - HA VAL 62 13.76 +/- 2.03 0.007% * 0.0514% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HA VAL 62 23.63 +/- 4.48 0.000% * 0.1577% (0.55 1.00 0.02 0.02) = 0.000% HB3 LYS+ 120 - HA VAL 62 47.31 +/-12.66 0.000% * 0.1681% (0.59 1.00 0.02 0.02) = 0.000% HB3 GLU- 107 - HA VAL 62 23.13 +/- 4.98 0.001% * 0.0352% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 62 25.56 +/- 5.11 0.000% * 0.1069% (0.37 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 62 28.09 +/- 5.97 0.000% * 0.0579% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 62 28.52 +/- 5.98 0.000% * 0.0579% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 62 29.18 +/- 6.36 0.000% * 0.0723% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 62 57.99 +/-14.98 0.000% * 0.0455% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 2739 (1.67, 1.43, 24.98 ppm): 12 chemical-shift based assignments, quality = 0.342, support = 0.02, residual support = 0.02: HB2 HIS+ 8 - HG3 LYS+ 108 23.93 +/-11.03 26.360% * 5.3452% (0.26 1.00 0.02 0.02) = 18.531% kept HD3 LYS+ 55 - HG3 LYS+ 108 17.91 +/- 4.49 15.410% * 8.4861% (0.41 1.00 0.02 0.02) = 17.199% kept T HD3 PRO 52 - HG3 LYS+ 108 18.78 +/- 1.95 5.054% * 18.6639% (0.09 10.00 0.02 0.02) = 12.405% kept HB VAL 99 - HG3 LYS+ 108 18.63 +/- 4.74 10.570% * 8.4861% (0.41 1.00 0.02 0.02) = 11.797% kept HB3 GLU- 18 - HG3 LYS+ 108 20.85 +/- 5.08 6.680% * 10.1372% (0.49 1.00 0.02 0.02) = 8.906% kept HB2 GLU- 18 - HG3 LYS+ 108 20.43 +/- 4.69 6.355% * 10.1597% (0.49 1.00 0.02 0.02) = 8.491% kept HD3 LYS+ 66 - HG3 LYS+ 108 20.91 +/- 4.43 6.787% * 8.4861% (0.41 1.00 0.02 0.02) = 7.574% kept HG3 ARG+ 84 - HG3 LYS+ 108 20.85 +/- 5.74 9.344% * 5.3452% (0.26 1.00 0.02 0.02) = 6.569% kept HG2 LYS+ 66 - HG3 LYS+ 108 21.73 +/- 4.02 4.115% * 9.6107% (0.47 1.00 0.02 0.02) = 5.201% kept HB3 ARG+ 22 - HG3 LYS+ 108 25.83 +/- 7.76 6.816% * 2.5333% (0.12 1.00 0.02 0.02) = 2.271% kept HB3 MET 97 - HG3 LYS+ 108 21.77 +/- 3.76 2.485% * 3.1358% (0.15 1.00 0.02 0.02) = 1.025% kept HB3 MET 126 - HG3 LYS+ 108 48.37 +/- 7.29 0.025% * 9.6107% (0.47 1.00 0.02 0.02) = 0.032% Distance limit 2.88 A violated in 20 structures by 7.74 A, eliminated. Peak unassigned. Peak 2763 (1.43, 1.43, 24.98 ppm): 1 diagonal assignment: HG3 LYS+ 108 - HG3 LYS+ 108 (0.52) kept Peak 2776 (1.15, 1.46, 25.00 ppm): 8 chemical-shift based assignments, quality = 0.0856, support = 0.0195, residual support = 0.714: QG2 THR 106 - HG3 LYS+ 108 6.36 +/- 1.65 79.653% * 11.2206% (0.08 0.02 0.97) = 73.236% kept HD3 LYS+ 111 - HG3 LYS+ 108 10.34 +/- 2.74 17.430% * 17.0773% (0.12 0.02 0.02) = 24.391% kept HG3 LYS+ 32 - HG3 LYS+ 108 26.05 +/- 7.64 1.024% * 8.0042% (0.06 0.02 0.02) = 0.672% HG LEU 74 - HG3 LYS+ 108 18.01 +/- 2.20 0.362% * 21.1514% (0.15 0.02 0.02) = 0.627% HB2 LEU 74 - HG3 LYS+ 108 17.08 +/- 2.92 0.664% * 8.7678% (0.06 0.02 0.02) = 0.477% QB ALA 33 - HG3 LYS+ 108 24.13 +/- 6.87 0.630% * 7.2748% (0.05 0.02 0.02) = 0.375% HG3 PRO 59 - HG3 LYS+ 108 24.23 +/- 5.47 0.078% * 18.4996% (0.13 0.02 0.02) = 0.118% HB3 LYS+ 66 - HG3 LYS+ 108 22.71 +/- 4.29 0.159% * 8.0042% (0.06 0.02 0.02) = 0.104% Distance limit 3.84 A violated in 16 structures by 2.09 A, eliminated. Peak unassigned. Peak 2783 (1.04, 1.03, 24.97 ppm): 2 chemical-shift based assignments, quality = 0.058, support = 0.02, residual support = 0.02: HG LEU 74 - HG2 LYS+ 20 13.90 +/- 2.38 66.446% * 69.0631% (0.06 0.02 0.02) = 81.552% kept HG13 ILE 100 - HG2 LYS+ 20 16.54 +/- 4.57 33.554% * 30.9369% (0.03 0.02 0.02) = 18.448% kept Distance limit 3.30 A violated in 20 structures by 8.87 A, eliminated. Peak unassigned. Peak 2798 (0.87, 0.86, 25.07 ppm): 3 diagonal assignments: QD1 LEU 90 - QD1 LEU 90 (0.94) kept HG3 LYS+ 117 - HG3 LYS+ 117 (0.25) kept HG2 LYS+ 117 - HG2 LYS+ 117 (0.16) kept Peak 2813 (0.42, 3.44, 66.50 ppm): 2 chemical-shift based assignments, quality = 0.428, support = 4.19, residual support = 19.1: T QD1 ILE 48 - HA VAL 62 4.01 +/- 1.00 85.290% * 93.0233% (0.43 10.00 4.23 19.14) = 98.723% kept HG12 ILE 48 - HA VAL 62 6.05 +/- 1.45 14.710% * 6.9767% (0.43 1.00 1.50 19.14) = 1.277% kept Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 2824 (8.52, 0.93, 24.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2826 (4.59, 1.48, 24.80 ppm): 5 chemical-shift based assignments, quality = 0.151, support = 2.3, residual support = 19.1: O HA LYS+ 72 - HG3 LYS+ 72 3.15 +/- 0.69 97.052% * 41.2086% (0.15 1.00 2.36 19.88) = 95.976% kept T HD3 PRO 52 - HG3 LYS+ 72 9.47 +/- 2.33 2.926% * 57.2918% (0.06 10.00 0.82 0.02) = 4.024% kept HA ASP- 25 - HG3 LYS+ 72 26.70 +/- 5.94 0.016% * 0.6115% (0.27 1.00 0.02 0.02) = 0.000% HA LEU 9 - HG3 LYS+ 72 20.94 +/- 3.71 0.002% * 0.6115% (0.27 1.00 0.02 0.02) = 0.000% HA HIS+ 6 - HG3 LYS+ 72 23.97 +/- 5.26 0.003% * 0.2766% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 2827 (4.54, 0.93, 24.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2828 (4.48, 1.13, 24.84 ppm): 14 chemical-shift based assignments, quality = 0.52, support = 2.24, residual support = 17.5: O HA LYS+ 32 - HG3 LYS+ 32 3.38 +/- 0.70 98.262% * 90.3788% (0.52 1.00 2.24 17.46) = 99.994% kept HB THR 46 - HG3 LYS+ 32 10.68 +/- 3.62 1.380% * 0.1944% (0.13 1.00 0.02 0.02) = 0.003% T HD3 PRO 52 - HG3 LYS+ 32 15.29 +/- 2.78 0.026% * 3.1233% (0.20 10.00 0.02 0.02) = 0.001% HA GLU- 50 - HG3 LYS+ 32 13.21 +/- 3.72 0.167% * 0.3786% (0.24 1.00 0.02 0.02) = 0.001% HA ALA 103 - HG3 LYS+ 32 18.82 +/- 5.24 0.048% * 0.8482% (0.55 1.00 0.02 0.02) = 0.000% HA ILE 100 - HG3 LYS+ 32 19.32 +/- 3.92 0.035% * 0.6283% (0.41 1.00 0.02 0.02) = 0.000% HA VAL 99 - HG3 LYS+ 32 18.84 +/- 4.39 0.034% * 0.2471% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 101 - HG3 LYS+ 32 18.19 +/- 3.80 0.013% * 0.5839% (0.38 1.00 0.02 0.02) = 0.000% HA VAL 73 - HG3 LYS+ 32 17.84 +/- 2.55 0.012% * 0.6031% (0.39 1.00 0.02 0.02) = 0.000% HA LYS+ 55 - HG3 LYS+ 32 18.96 +/- 4.39 0.018% * 0.1944% (0.13 1.00 0.02 0.02) = 0.000% HA ASN 76 - HG3 LYS+ 32 22.77 +/- 2.64 0.002% * 0.8887% (0.57 1.00 0.02 0.02) = 0.000% HA SER 77 - HG3 LYS+ 32 23.23 +/- 3.56 0.003% * 0.5402% (0.35 1.00 0.02 0.02) = 0.000% HA PRO 86 - HG3 LYS+ 32 28.92 +/- 5.06 0.001% * 0.7180% (0.46 1.00 0.02 0.02) = 0.000% HA CYS 123 - HG3 LYS+ 32 51.43 +/-14.21 0.000% * 0.6731% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2829 (3.13, 1.50, 24.80 ppm): 18 chemical-shift based assignments, quality = 0.504, support = 1.27, residual support = 19.5: O T HE3 LYS+ 72 - HG3 LYS+ 72 3.12 +/- 0.63 95.223% * 58.6035% (0.50 10.00 1.28 19.88) = 98.315% kept T HD3 PRO 52 - HG3 LYS+ 72 9.47 +/- 2.33 2.528% * 37.7967% (0.51 10.00 0.82 0.02) = 1.683% kept HD2 ARG+ 53 - HG3 LYS+ 72 12.83 +/- 3.54 1.815% * 0.0315% (0.17 1.00 0.02 0.02) = 0.001% T HE3 LYS+ 81 - HG3 LYS+ 72 17.47 +/- 4.48 0.022% * 0.9216% (0.51 10.00 0.02 0.02) = 0.000% T HE3 LYS+ 108 - HG3 LYS+ 72 20.00 +/- 5.46 0.012% * 0.9054% (0.50 10.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - HG LEU 9 16.18 +/- 6.83 0.267% * 0.0290% (0.16 1.00 0.02 0.02) = 0.000% HB3 HIS+ 98 - HG3 LYS+ 72 15.08 +/- 3.68 0.069% * 0.0560% (0.31 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG LEU 9 19.54 +/- 2.98 0.004% * 0.4771% (0.26 10.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 72 16.55 +/- 3.49 0.025% * 0.0247% (0.14 1.00 0.02 0.02) = 0.000% HE3 LYS+ 108 - HG LEU 9 24.91 +/- 8.62 0.008% * 0.0469% (0.26 1.00 0.02 0.02) = 0.000% HE3 LYS+ 117 - HG LEU 9 38.29 +/-14.72 0.007% * 0.0469% (0.26 1.00 0.02 0.02) = 0.000% HE3 LYS+ 72 - HG LEU 9 22.12 +/- 5.09 0.004% * 0.0474% (0.26 1.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - HG LEU 9 21.00 +/- 4.96 0.007% * 0.0163% (0.09 1.00 0.02 0.02) = 0.000% HD3 PRO 35 - HG3 LYS+ 72 21.98 +/- 4.63 0.005% * 0.0206% (0.11 1.00 0.02 0.02) = 0.000% T HE3 LYS+ 117 - HG3 LYS+ 72 37.56 +/- 5.75 0.000% * 0.9054% (0.50 10.00 0.02 0.02) = 0.000% HE3 LYS+ 81 - HG LEU 9 26.52 +/- 5.93 0.001% * 0.0477% (0.26 1.00 0.02 0.02) = 0.000% HD3 PRO 35 - HG LEU 9 25.47 +/- 7.69 0.003% * 0.0106% (0.06 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HG LEU 9 25.95 +/- 5.04 0.001% * 0.0128% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2830 (2.81, 1.12, 24.83 ppm): 11 chemical-shift based assignments, quality = 0.642, support = 1.06, residual support = 17.5: O HE3 LYS+ 32 - HG3 LYS+ 32 3.31 +/- 0.60 99.883% * 89.4435% (0.64 1.06 17.46) = 99.998% kept HD3 PRO 52 - HG3 LYS+ 32 15.29 +/- 2.78 0.055% * 1.6048% (0.61 0.02 0.02) = 0.001% HA2 GLY 58 - HG3 LYS+ 32 19.50 +/- 4.36 0.014% * 1.5415% (0.59 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 32 19.16 +/- 4.01 0.014% * 1.5266% (0.58 0.02 0.02) = 0.000% HB3 ASN 57 - HG3 LYS+ 32 22.07 +/- 5.32 0.022% * 0.3956% (0.15 0.02 0.02) = 0.000% HB2 LEU 90 - HG3 LYS+ 32 23.75 +/- 5.36 0.006% * 1.2904% (0.49 0.02 0.02) = 0.000% HE3 LYS+ 111 - HG3 LYS+ 32 30.22 +/-10.03 0.002% * 1.7771% (0.68 0.02 0.02) = 0.000% HB3 ASN 89 - HG3 LYS+ 32 24.29 +/- 5.35 0.003% * 0.6670% (0.25 0.02 0.02) = 0.000% HB3 ASN 119 - HG3 LYS+ 32 42.48 +/-13.25 0.000% * 1.0061% (0.38 0.02 0.02) = 0.000% HB3 HIS+ 3 - HG3 LYS+ 32 27.86 +/- 6.56 0.001% * 0.3517% (0.13 0.02 0.02) = 0.000% HB2 ASN 119 - HG3 LYS+ 32 42.52 +/-13.22 0.000% * 0.3956% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2834 (1.57, 1.28, 24.86 ppm): 24 chemical-shift based assignments, quality = 0.33, support = 2.29, residual support = 17.2: O HB3 LYS+ 32 - HG2 LYS+ 32 2.77 +/- 0.21 38.766% * 51.8608% (0.41 1.00 2.39 17.46) = 72.139% kept O HD3 LYS+ 32 - HG2 LYS+ 32 2.63 +/- 0.27 51.922% * 14.0043% (0.12 1.00 2.11 17.46) = 26.091% kept HG LEU 17 - QB ALA 103 5.92 +/- 1.87 2.234% * 18.2554% (0.26 1.00 1.31 0.32) = 1.463% kept HD3 PRO 52 - QB ALA 103 5.84 +/- 0.83 0.510% * 8.7420% (0.04 1.00 4.06 20.60) = 0.160% HB ILE 19 - HG2 LYS+ 32 7.10 +/- 2.55 5.936% * 0.6488% (0.61 1.00 0.02 0.02) = 0.138% HB2 PRO 31 - HG2 LYS+ 32 6.87 +/- 0.76 0.198% * 0.6589% (0.62 1.00 0.02 6.53) = 0.005% HG13 ILE 29 - HG2 LYS+ 32 8.36 +/- 2.55 0.319% * 0.2523% (0.24 1.00 0.02 0.02) = 0.003% HB ILE 19 - QB ALA 103 11.21 +/- 3.68 0.068% * 0.2852% (0.27 1.00 0.02 0.02) = 0.001% T HD3 PRO 52 - HG2 LYS+ 32 15.16 +/- 2.79 0.005% * 0.9784% (0.09 10.00 0.02 0.02) = 0.000% HG LEU 17 - HG2 LYS+ 32 14.69 +/- 2.37 0.003% * 0.6359% (0.60 1.00 0.02 0.02) = 0.000% HB2 PRO 31 - QB ALA 103 15.50 +/- 3.94 0.004% * 0.2897% (0.27 1.00 0.02 0.02) = 0.000% HB3 LYS+ 32 - QB ALA 103 14.93 +/- 3.54 0.005% * 0.1912% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - QB ALA 103 14.13 +/- 2.46 0.003% * 0.2897% (0.27 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - QB ALA 103 15.07 +/- 2.98 0.006% * 0.1438% (0.13 1.00 0.02 0.02) = 0.000% QG2 THR 24 - HG2 LYS+ 32 14.34 +/- 2.22 0.004% * 0.1869% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - QB ALA 103 14.06 +/- 2.22 0.003% * 0.2650% (0.25 1.00 0.02 0.02) = 0.000% HG13 ILE 29 - QB ALA 103 16.05 +/- 4.25 0.004% * 0.1109% (0.10 1.00 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG2 LYS+ 32 21.64 +/- 5.20 0.001% * 0.6029% (0.56 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - QB ALA 103 16.89 +/- 3.18 0.003% * 0.1438% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG2 LYS+ 32 21.78 +/- 4.51 0.000% * 0.6589% (0.62 1.00 0.02 0.02) = 0.000% HD3 LYS+ 32 - QB ALA 103 14.74 +/- 3.44 0.004% * 0.0585% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 90 - HG2 LYS+ 32 23.25 +/- 5.49 0.001% * 0.3272% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - HG2 LYS+ 32 22.50 +/- 5.38 0.000% * 0.3272% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 24 - QB ALA 103 18.53 +/- 3.85 0.001% * 0.0822% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2839 (1.27, 1.13, 24.80 ppm): 6 chemical-shift based assignments, quality = 0.623, support = 4.32, residual support = 17.5: O HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 99.897% * 95.5143% (0.62 1.00 4.32 17.46) = 100.000% kept QG2 THR 46 - HG3 LYS+ 32 9.50 +/- 3.79 0.101% * 0.0892% (0.13 1.00 0.02 0.02) = 0.000% T HG LEU 74 - HG3 LYS+ 32 16.23 +/- 2.74 0.000% * 3.5392% (0.50 10.00 0.02 0.02) = 0.000% HB2 LYS+ 55 - HG3 LYS+ 32 19.07 +/- 4.87 0.001% * 0.1691% (0.24 1.00 0.02 0.02) = 0.000% HB3 LEU 74 - HG3 LYS+ 32 17.44 +/- 3.07 0.000% * 0.3273% (0.46 1.00 0.02 0.02) = 0.000% HB2 LYS+ 81 - HG3 LYS+ 32 27.61 +/- 3.13 0.000% * 0.3609% (0.51 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2840 (1.13, 1.13, 24.80 ppm): 1 diagonal assignment: HG3 LYS+ 32 - HG3 LYS+ 32 (0.63) kept Peak 2843 (8.73, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2844 (6.75, 0.90, 24.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2845 (3.45, 0.89, 24.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2846 (2.49, 0.90, 24.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2847 (1.48, 3.43, 65.83 ppm): 12 chemical-shift based assignments, quality = 0.171, support = 2.08, residual support = 6.97: HB3 LEU 67 - HA ILE 48 6.84 +/- 2.64 21.912% * 49.5884% (0.12 3.19 11.97) = 49.565% kept QB ALA 70 - HB2 SER 69 5.26 +/- 0.45 30.868% * 32.0236% (0.23 1.06 2.24) = 45.090% kept HB3 LEU 67 - HB2 SER 69 7.31 +/- 1.12 6.451% * 11.8871% (0.20 0.46 0.02) = 3.498% kept HG LEU 74 - HB2 SER 69 7.79 +/- 1.72 5.950% * 4.5298% (0.06 0.57 1.80) = 1.229% kept HG3 PRO 52 - HB2 SER 69 7.26 +/- 2.05 10.043% * 1.0293% (0.10 0.08 5.25) = 0.472% HB2 LYS+ 72 - HB2 SER 69 6.88 +/- 2.63 20.301% * 0.1123% (0.04 0.02 0.02) = 0.104% QB ALA 70 - HA ILE 48 11.97 +/- 2.72 1.478% * 0.3669% (0.14 0.02 0.02) = 0.025% HG3 PRO 52 - HA ILE 48 9.55 +/- 1.78 1.653% * 0.1594% (0.06 0.02 1.15) = 0.012% HG LEU 74 - HA ILE 48 10.00 +/- 2.29 0.971% * 0.0959% (0.04 0.02 0.02) = 0.004% HB2 LYS+ 72 - HA ILE 48 14.18 +/- 3.30 0.248% * 0.0679% (0.03 0.02 0.02) = 0.001% HD3 LYS+ 108 - HB2 SER 69 21.92 +/- 4.78 0.120% * 0.0868% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA ILE 48 23.08 +/- 3.31 0.006% * 0.0525% (0.02 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 2848 (1.42, 0.87, 24.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2851 (0.72, 3.43, 65.93 ppm): 12 chemical-shift based assignments, quality = 0.145, support = 6.03, residual support = 97.3: O QG2 ILE 48 - HA ILE 48 2.69 +/- 0.36 91.982% * 97.4763% (0.15 6.03 97.30) = 99.978% kept QD1 ILE 68 - HA ILE 48 8.44 +/- 2.26 4.932% * 0.2985% (0.13 0.02 0.02) = 0.016% HG2 PRO 59 - HA ILE 48 10.16 +/- 4.17 1.590% * 0.1671% (0.08 0.02 0.02) = 0.003% HG LEU 67 - HA ILE 48 7.67 +/- 2.65 0.704% * 0.1532% (0.07 0.02 11.97) = 0.001% HG3 LYS+ 66 - HA ILE 48 8.02 +/- 1.75 0.300% * 0.1671% (0.08 0.02 0.20) = 0.001% QG2 ILE 101 - HA ILE 48 10.45 +/- 2.58 0.129% * 0.2849% (0.13 0.02 0.02) = 0.000% HG LEU 74 - HA ILE 48 10.00 +/- 2.29 0.331% * 0.0575% (0.03 0.02 0.02) = 0.000% QG2 VAL 40 - HA ILE 48 12.60 +/- 1.69 0.018% * 0.3597% (0.16 0.02 0.02) = 0.000% QD1 LEU 9 - HA ILE 48 19.56 +/- 4.65 0.007% * 0.2261% (0.10 0.02 0.02) = 0.000% QD2 LEU 9 - HA ILE 48 19.64 +/- 4.07 0.004% * 0.2985% (0.13 0.02 0.02) = 0.000% HB2 LEU 9 - HA ILE 48 22.51 +/- 4.73 0.003% * 0.1671% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 120 - HA ILE 48 45.56 +/-12.12 0.000% * 0.3441% (0.15 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 2852 (9.38, 4.09, 65.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2853 (4.98, 3.54, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2854 (4.44, 4.09, 65.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2855 (4.25, 4.10, 65.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2856 (4.09, 4.09, 65.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2857 (3.62, 3.63, 65.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2858 (3.54, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2859 (3.55, 3.54, 65.47 ppm): 3 chemical-shift based assignments, quality = 0.125, support = 0.0199, residual support = 4.35: HD3 PRO 52 - HB3 SER 69 8.22 +/- 1.07 73.358% * 55.4827% (0.13 0.02 5.25) = 82.857% kept HA ILE 48 - HB3 SER 69 11.38 +/- 2.71 22.257% * 36.1977% (0.09 0.02 0.02) = 16.401% kept HD2 PRO 31 - HB3 SER 69 16.68 +/- 4.73 4.385% * 8.3196% (0.02 0.02 0.02) = 0.743% Distance limit 4.02 A violated in 20 structures by 3.64 A, eliminated. Peak unassigned. Peak 2860 (1.55, 4.09, 65.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2865 (9.32, 0.29, 23.82 ppm): 1 chemical-shift based assignment, quality = 0.286, support = 0.02, residual support = 0.02: HN ILE 29 - QD2 LEU 23 7.82 +/- 1.39 100.000% *100.0000% (0.29 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 17 structures by 2.33 A, eliminated. Peak unassigned. Peak 2866 (4.79, 0.29, 23.83 ppm): 7 chemical-shift based assignments, quality = 0.537, support = 0.02, residual support = 0.02: HA ASN 15 - QD2 LEU 23 15.70 +/- 2.71 39.181% * 18.8382% (0.62 0.02 0.02) = 59.411% kept HA GLU- 107 - QD2 LEU 23 22.21 +/- 6.65 16.264% * 12.2953% (0.41 0.02 0.02) = 16.097% kept HA MET 97 - QD2 LEU 23 19.07 +/- 5.16 23.083% * 4.2315% (0.14 0.02 0.02) = 7.862% kept HA LYS+ 113 - QD2 LEU 23 28.40 +/- 8.55 3.225% * 25.3162% (0.83 0.02 0.02) = 6.572% kept HD3 PRO 52 - QD2 LEU 23 18.48 +/- 1.71 14.127% * 3.8778% (0.13 0.02 0.02) = 4.410% kept HA ASP- 115 - QD2 LEU 23 30.95 +/- 9.86 2.705% * 15.5266% (0.51 0.02 0.02) = 3.380% kept HA PRO 116 - QD2 LEU 23 31.78 +/- 9.86 1.415% * 19.9144% (0.66 0.02 0.02) = 2.268% kept Distance limit 5.50 A violated in 20 structures by 6.93 A, eliminated. Peak unassigned. Peak 2867 (4.78, 0.84, 23.68 ppm): 6 chemical-shift based assignments, quality = 0.305, support = 0.02, residual support = 0.02: HA ASN 15 - QD2 LEU 90 16.33 +/- 4.13 25.521% * 23.9457% (0.40 0.02 0.02) = 65.722% kept HD3 PRO 52 - QD2 LEU 90 13.26 +/- 2.09 63.705% * 3.4930% (0.06 0.02 0.02) = 23.931% kept HA LYS+ 113 - QD2 LEU 90 28.04 +/- 5.31 1.547% * 22.1538% (0.37 0.02 0.02) = 3.686% kept HA VAL 40 - QD2 LEU 90 22.43 +/- 4.70 7.658% * 3.2479% (0.05 0.02 0.02) = 2.675% kept HA PRO 116 - QD2 LEU 90 32.33 +/- 6.24 0.860% * 23.9989% (0.40 0.02 0.02) = 2.220% kept HA ASP- 115 - QD2 LEU 90 31.64 +/- 5.48 0.709% * 23.1606% (0.38 0.02 0.02) = 1.765% kept Distance limit 5.50 A violated in 19 structures by 6.27 A, eliminated. Peak unassigned. Peak 2868 (4.27, 4.28, 64.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2870 (1.91, 0.29, 23.82 ppm): 14 chemical-shift based assignments, quality = 0.858, support = 2.29, residual support = 15.9: O HB2 LEU 23 - QD2 LEU 23 3.01 +/- 0.33 98.753% * 92.9231% (0.86 2.29 15.90) = 99.992% kept HB ILE 29 - QD2 LEU 23 6.99 +/- 1.34 1.181% * 0.6038% (0.64 0.02 0.02) = 0.008% HB3 PRO 35 - QD2 LEU 23 15.02 +/- 3.43 0.031% * 0.7342% (0.78 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD2 LEU 23 21.90 +/- 5.29 0.009% * 0.8770% (0.93 0.02 0.02) = 0.000% HG2 PRO 112 - QD2 LEU 23 27.17 +/- 9.05 0.008% * 0.2998% (0.32 0.02 0.02) = 0.000% HB3 GLU- 56 - QD2 LEU 23 22.55 +/- 4.05 0.003% * 0.8315% (0.88 0.02 0.02) = 0.000% HB3 GLN 102 - QD2 LEU 23 20.81 +/- 4.57 0.003% * 0.8114% (0.86 0.02 0.02) = 0.000% HB3 GLU- 54 - QD2 LEU 23 21.19 +/- 3.07 0.002% * 0.7883% (0.83 0.02 0.02) = 0.000% HB3 GLN 16 - QD2 LEU 23 17.10 +/- 2.52 0.004% * 0.1957% (0.21 0.02 0.02) = 0.000% HD3 PRO 52 - QD2 LEU 23 18.48 +/- 1.71 0.002% * 0.2656% (0.28 0.02 0.02) = 0.000% HB2 GLU- 75 - QD2 LEU 23 21.32 +/- 3.38 0.003% * 0.1740% (0.18 0.02 0.02) = 0.000% HB3 MET 118 - QD2 LEU 23 35.34 +/-10.84 0.000% * 0.6717% (0.71 0.02 0.02) = 0.000% HB2 PRO 116 - QD2 LEU 23 31.94 +/-10.11 0.001% * 0.3614% (0.38 0.02 0.02) = 0.000% HB3 CYS 123 - QD2 LEU 23 43.99 +/-12.59 0.000% * 0.4625% (0.49 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 2874 (1.63, 0.29, 23.82 ppm): 13 chemical-shift based assignments, quality = 0.836, support = 1.84, residual support = 15.9: O HG LEU 23 - QD2 LEU 23 2.11 +/- 0.02 99.430% * 92.8057% (0.84 1.84 15.90) = 99.996% kept HB3 ARG+ 22 - QD2 LEU 23 5.84 +/- 1.01 0.557% * 0.7267% (0.60 0.02 5.85) = 0.004% HG3 LYS+ 78 - QD2 LEU 23 24.98 +/- 6.32 0.006% * 0.5910% (0.49 0.02 0.02) = 0.000% HB3 MET 97 - QD2 LEU 23 18.53 +/- 5.09 0.001% * 0.6360% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD2 LEU 23 24.79 +/- 8.20 0.002% * 0.2223% (0.18 0.02 0.02) = 0.000% HB2 LEU 67 - QD2 LEU 23 20.08 +/- 4.23 0.000% * 0.9383% (0.78 0.02 0.02) = 0.000% HB ILE 100 - QD2 LEU 23 20.78 +/- 4.35 0.000% * 0.8995% (0.75 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD2 LEU 23 24.94 +/- 8.21 0.001% * 0.2501% (0.21 0.02 0.02) = 0.000% HG12 ILE 101 - QD2 LEU 23 19.22 +/- 2.62 0.000% * 0.9383% (0.78 0.02 0.02) = 0.000% HB2 HIS+ 8 - QD2 LEU 23 21.53 +/- 4.99 0.000% * 0.3832% (0.32 0.02 0.02) = 0.000% HG3 ARG+ 84 - QD2 LEU 23 24.59 +/- 5.21 0.000% * 0.3832% (0.32 0.02 0.02) = 0.000% HD3 PRO 52 - QD2 LEU 23 18.48 +/- 1.71 0.000% * 0.1888% (0.16 0.02 0.02) = 0.000% HD2 LYS+ 120 - QD2 LEU 23 39.50 +/-12.26 0.000% * 1.0370% (0.86 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 2887 (0.85, 0.84, 23.59 ppm): 15 chemical-shift based assignments, quality = 0.144, support = 1.15, residual support = 9.25: O QD1 LEU 90 - QD2 LEU 90 2.05 +/- 0.06 96.011% * 38.7015% (0.14 1.00 1.17 9.38) = 98.627% kept T QG2 VAL 13 - QD2 LEU 90 13.75 +/- 4.57 3.531% * 13.4910% (0.29 10.00 0.02 0.02) = 1.264% kept T QD1 ILE 29 - QD2 LEU 90 18.74 +/- 5.15 0.254% * 9.8839% (0.21 10.00 0.02 0.02) = 0.067% T QG1 VAL 13 - QD2 LEU 90 13.07 +/- 4.13 0.177% * 8.2558% (0.18 10.00 0.02 0.02) = 0.039% T QG1 VAL 94 - QD2 LEU 90 9.67 +/- 1.66 0.017% * 4.6430% (0.10 10.00 0.02 0.02) = 0.002% T HG LEU 74 - QD2 LEU 90 12.44 +/- 1.92 0.003% * 5.5958% (0.12 10.00 0.02 0.02) = 0.001% T QD1 ILE 100 - QD2 LEU 90 17.45 +/- 2.70 0.001% * 13.5566% (0.29 10.00 0.02 0.02) = 0.000% QD2 LEU 17 - QD2 LEU 90 11.73 +/- 2.56 0.005% * 0.2384% (0.05 1.00 0.02 0.02) = 0.000% HB ILE 101 - QD2 LEU 90 16.46 +/- 2.59 0.001% * 1.1807% (0.25 1.00 0.02 0.02) = 0.000% QG2 ILE 100 - QD2 LEU 90 17.03 +/- 2.81 0.001% * 0.6102% (0.13 1.00 0.02 0.02) = 0.000% HG2 LYS+ 113 - QD2 LEU 90 28.61 +/- 5.63 0.000% * 0.5596% (0.12 1.00 0.02 0.02) = 0.000% HG3 LYS+ 113 - QD2 LEU 90 28.31 +/- 5.62 0.000% * 0.3394% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 117 - QD2 LEU 90 35.07 +/- 6.82 0.000% * 1.3136% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 117 - QD2 LEU 90 35.34 +/- 6.63 0.000% * 1.3611% (0.29 1.00 0.02 0.02) = 0.000% QG2 VAL 122 - QD2 LEU 90 36.20 +/- 8.60 0.000% * 0.2694% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2896 (0.82, 0.81, 23.64 ppm): 1 diagonal assignment: QD2 LEU 90 - QD2 LEU 90 (0.76) kept Peak 2926 (0.29, 0.29, 23.82 ppm): 1 diagonal assignment: QD2 LEU 23 - QD2 LEU 23 (0.94) kept Peak 2939 (8.60, 4.00, 64.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2940 (7.87, 4.01, 64.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2941 (4.30, 0.85, 23.55 ppm): 22 chemical-shift based assignments, quality = 0.2, support = 1.38, residual support = 9.63: HA LEU 90 - QD2 LEU 90 3.18 +/- 0.68 86.251% * 63.5186% (0.21 1.34 9.38) = 96.255% kept HA ALA 91 - QD2 LEU 90 5.44 +/- 0.90 7.266% * 28.9841% (0.05 2.37 16.25) = 3.700% kept HA SER 85 - QD2 LEU 90 7.92 +/- 2.74 4.917% * 0.2167% (0.05 0.02 0.02) = 0.019% HA ILE 29 - QD2 LEU 90 21.36 +/- 5.82 0.615% * 1.0335% (0.22 0.02 0.02) = 0.011% HA PRO 104 - QD2 LEU 90 15.36 +/- 4.71 0.360% * 1.2346% (0.27 0.02 0.02) = 0.008% HA THR 106 - QD2 LEU 90 17.71 +/- 5.69 0.383% * 0.7005% (0.15 0.02 0.02) = 0.005% HA VAL 73 - QD2 LEU 90 11.88 +/- 2.73 0.107% * 0.9973% (0.22 0.02 0.02) = 0.002% HD3 PRO 52 - QD2 LEU 90 13.26 +/- 2.09 0.038% * 0.4803% (0.10 0.02 0.02) = 0.000% HA PRO 52 - QD2 LEU 90 13.74 +/- 3.21 0.048% * 0.2167% (0.05 0.02 0.02) = 0.000% HD3 PRO 59 - QD2 LEU 90 17.17 +/- 3.74 0.010% * 0.2167% (0.05 0.02 0.02) = 0.000% HA PRO 112 - QD2 LEU 90 26.03 +/- 5.18 0.001% * 0.7005% (0.15 0.02 0.02) = 0.000% HA PRO 112 - QG1 VAL 122 24.81 +/- 3.90 0.001% * 0.1705% (0.04 0.02 0.02) = 0.000% HA PRO 104 - QG1 VAL 122 36.66 +/- 7.44 0.000% * 0.3005% (0.07 0.02 0.02) = 0.000% HA THR 106 - QG1 VAL 122 33.80 +/- 6.21 0.000% * 0.1705% (0.04 0.02 0.02) = 0.000% HA ILE 29 - QG1 VAL 122 40.46 +/-12.17 0.000% * 0.2515% (0.05 0.02 0.02) = 0.000% HA LEU 90 - QG1 VAL 122 43.62 +/- 9.76 0.000% * 0.2302% (0.05 0.02 0.02) = 0.000% HA VAL 73 - QG1 VAL 122 39.59 +/- 7.48 0.000% * 0.2427% (0.05 0.02 0.02) = 0.000% HD3 PRO 52 - QG1 VAL 122 39.86 +/- 8.66 0.000% * 0.1169% (0.03 0.02 0.02) = 0.000% HD3 PRO 59 - QG1 VAL 122 41.13 +/-10.81 0.000% * 0.0527% (0.01 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 122 39.86 +/- 9.27 0.000% * 0.0527% (0.01 0.02 0.02) = 0.000% HA SER 85 - QG1 VAL 122 41.77 +/-10.04 0.000% * 0.0527% (0.01 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 122 43.43 +/- 9.00 0.000% * 0.0596% (0.01 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 2942 (4.02, 4.01, 64.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2943 (3.84, 3.84, 64.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2946 (1.41, 4.00, 64.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2963 (9.37, 1.54, 23.11 ppm): 1 chemical-shift based assignment, quality = 0.743, support = 3.36, residual support = 8.86: HN THR 24 - QG2 THR 24 2.62 +/- 0.68 100.000% *100.0000% (0.74 3.36 8.86) = 100.000% kept Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 2964 (9.26, 1.00, 23.14 ppm): 2 chemical-shift based assignments, quality = 0.502, support = 3.68, residual support = 10.6: HN ILE 100 - QG1 VAL 99 3.60 +/- 0.53 99.983% * 99.7133% (0.50 3.68 10.55) = 100.000% kept HN LEU 23 - QG1 VAL 99 17.65 +/- 2.93 0.017% * 0.2867% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2965 (9.27, 0.95, 23.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2966 (9.09, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2967 (8.96, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2968 (8.31, 0.95, 23.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2969 (8.30, 3.84, 64.57 ppm): 8 chemical-shift based assignments, quality = 0.0455, support = 0.728, residual support = 0.707: HN ASN 89 - HB2 SER 85 6.09 +/- 1.48 76.784% * 67.3468% (0.04 0.75 0.73) = 97.050% kept HN ALA 91 - HB2 SER 85 8.39 +/- 2.36 21.362% * 7.0597% (0.17 0.02 0.02) = 2.830% kept HN ASN 76 - HB2 SER 85 14.28 +/- 1.90 1.397% * 2.9610% (0.07 0.02 0.02) = 0.078% HN VAL 99 - HB2 SER 85 20.11 +/- 2.61 0.146% * 5.5042% (0.13 0.02 0.02) = 0.015% HN ASP- 28 - HB2 SER 85 27.06 +/- 8.21 0.178% * 4.3684% (0.10 0.02 0.02) = 0.015% HN LEU 9 - HB2 SER 85 25.68 +/- 5.91 0.066% * 6.4593% (0.15 0.02 0.02) = 0.008% HN HIS+ 8 - HB2 SER 85 26.80 +/- 6.17 0.048% * 4.0776% (0.10 0.02 0.02) = 0.004% HN GLY 114 - HB2 SER 85 33.80 +/- 7.66 0.020% * 2.2230% (0.05 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 6 structures by 0.63 A, kept. Not enough quality. Peak unassigned. Peak 2970 (8.29, 3.71, 64.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2971 (6.90, 0.95, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2972 (4.80, 1.54, 23.11 ppm): 7 chemical-shift based assignments, quality = 0.509, support = 0.02, residual support = 0.02: HA GLU- 107 - QG2 THR 24 23.99 +/- 7.58 19.735% * 30.9513% (0.78 0.02 0.02) = 39.923% kept HA MET 97 - QG2 THR 24 21.57 +/- 5.72 21.446% * 17.3682% (0.43 0.02 0.02) = 24.345% kept HA ASN 15 - QG2 THR 24 18.26 +/- 2.70 34.753% * 9.9208% (0.25 0.02 0.02) = 22.535% kept HA LYS+ 113 - QG2 THR 24 29.86 +/- 9.16 3.797% * 18.7729% (0.47 0.02 0.02) = 4.659% kept HD3 PRO 52 - QG2 THR 24 21.29 +/- 2.63 12.510% * 4.9123% (0.12 0.02 0.02) = 4.016% kept HA PRO 116 - QG2 THR 24 33.00 +/-10.64 3.643% * 11.0131% (0.28 0.02 0.02) = 2.622% kept HA ASP- 115 - QG2 THR 24 32.14 +/-10.50 4.116% * 7.0614% (0.18 0.02 0.02) = 1.899% kept Distance limit 5.50 A violated in 20 structures by 8.81 A, eliminated. Peak unassigned. Peak 2973 (4.72, 1.01, 23.11 ppm): 7 chemical-shift based assignments, quality = 0.203, support = 0.159, residual support = 0.0199: HD3 PRO 52 - QG1 VAL 99 6.77 +/- 1.06 88.997% * 30.8184% (0.17 0.17 0.02) = 93.995% kept HA PRO 31 - QG1 VAL 99 14.34 +/- 2.71 2.810% * 21.6117% (0.97 0.02 0.02) = 2.081% kept HA2 GLY 30 - QG1 VAL 99 13.33 +/- 2.36 3.384% * 17.6549% (0.80 0.02 0.02) = 2.047% kept HA HIS+ 7 - QG1 VAL 99 15.41 +/- 4.47 3.070% * 15.1451% (0.68 0.02 0.02) = 1.593% kept HA HIS+ 5 - QG1 VAL 99 17.67 +/- 4.41 1.147% * 4.9087% (0.22 0.02 0.02) = 0.193% HA VAL 40 - QG1 VAL 99 18.55 +/- 3.80 0.546% * 4.3633% (0.20 0.02 0.02) = 0.082% HA MET 118 - QG1 VAL 99 29.63 +/- 6.87 0.047% * 5.4978% (0.25 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 15 structures by 1.15 A, eliminated. Peak unassigned. Peak 2974 (4.72, 0.95, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2975 (4.44, 1.54, 23.11 ppm): 14 chemical-shift based assignments, quality = 0.778, support = 1.2, residual support = 8.86: O HB THR 24 - QG2 THR 24 2.16 +/- 0.01 99.994% * 85.4592% (0.78 1.00 1.20 8.86) = 100.000% kept HA LYS+ 32 - QG2 THR 24 14.97 +/- 2.13 0.003% * 0.4745% (0.26 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QG2 THR 24 21.29 +/- 2.63 0.000% * 5.1467% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 99 - QG2 THR 24 21.89 +/- 5.51 0.001% * 1.3665% (0.75 1.00 0.02 0.02) = 0.000% HA VAL 73 - QG2 THR 24 22.22 +/- 3.62 0.000% * 1.2917% (0.71 1.00 0.02 0.02) = 0.000% HA ILE 100 - QG2 THR 24 22.12 +/- 5.34 0.001% * 0.7016% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 101 - QG2 THR 24 21.74 +/- 4.70 0.000% * 0.7651% (0.42 1.00 0.02 0.02) = 0.000% HA GLU- 50 - QG2 THR 24 20.57 +/- 3.31 0.000% * 1.1040% (0.60 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - QG2 THR 24 27.69 +/- 8.66 0.000% * 1.3665% (0.75 1.00 0.02 0.02) = 0.000% HA PRO 86 - QG2 THR 24 28.49 +/- 7.68 0.000% * 0.5821% (0.32 1.00 0.02 0.02) = 0.000% HA HIS+ 14 - QG2 THR 24 19.07 +/- 2.39 0.000% * 0.2633% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 103 - QG2 THR 24 22.75 +/- 5.46 0.000% * 0.4255% (0.23 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QG2 THR 24 24.03 +/- 3.55 0.000% * 0.5267% (0.29 1.00 0.02 0.02) = 0.000% HA CYS 121 - QG2 THR 24 41.43 +/-12.78 0.000% * 0.5267% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 2976 (4.38, 3.85, 64.58 ppm): 14 chemical-shift based assignments, quality = 0.176, support = 0.738, residual support = 0.878: HA SER 88 - HB2 SER 85 5.80 +/- 0.93 96.235% * 71.2555% (0.18 0.74 0.88) = 99.854% kept HA VAL 73 - HB2 SER 85 13.74 +/- 2.47 2.105% * 3.1644% (0.29 0.02 0.02) = 0.097% HA TRP 51 - HB2 SER 85 17.64 +/- 3.18 0.401% * 2.9356% (0.27 0.02 0.02) = 0.017% HD3 PRO 52 - HB2 SER 85 16.56 +/- 2.53 0.505% * 1.0814% (0.10 0.02 0.02) = 0.008% HA ASN 57 - HB2 SER 85 22.95 +/- 5.08 0.161% * 3.1801% (0.29 0.02 0.02) = 0.007% HA2 GLY 26 - HB2 SER 85 29.46 +/- 8.70 0.166% * 2.0572% (0.19 0.02 0.02) = 0.005% HB3 HIS+ 4 - HB2 SER 85 29.33 +/- 7.74 0.089% * 2.4303% (0.22 0.02 0.02) = 0.003% HA LYS+ 60 - HB2 SER 85 25.83 +/- 5.47 0.069% * 3.1171% (0.28 0.02 0.02) = 0.003% HA1 GLY 26 - HB2 SER 85 29.50 +/- 9.00 0.126% * 0.9815% (0.09 0.02 0.02) = 0.002% HA MET 1 - HB2 SER 85 32.27 +/- 9.25 0.076% * 1.3074% (0.12 0.02 0.02) = 0.001% HA ALA 37 - HB2 SER 85 32.01 +/- 5.00 0.010% * 3.1730% (0.29 0.02 0.02) = 0.000% HA THR 38 - HB2 SER 85 30.97 +/- 3.78 0.010% * 2.9356% (0.27 0.02 0.02) = 0.000% HA HIS+ 3 - HB2 SER 85 30.26 +/- 7.30 0.038% * 0.7080% (0.06 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 SER 85 39.92 +/- 8.78 0.008% * 1.6731% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.53 A, kept. Not enough quality. Peak unassigned. Peak 2977 (4.37, 3.72, 64.56 ppm): 14 chemical-shift based assignments, quality = 0.0595, support = 2.5, residual support = 7.51: HA2 GLY 26 - HB3 SER 27 5.76 +/- 0.50 41.911% * 68.4520% (0.07 2.80 7.51) = 65.849% kept HA1 GLY 26 - HB3 SER 27 5.46 +/- 0.52 57.102% * 26.0491% (0.04 1.91 7.51) = 34.141% kept HA SER 88 - HB3 SER 27 29.64 +/- 9.33 0.322% * 0.2735% (0.04 0.02 0.02) = 0.002% HA ALA 37 - HB3 SER 27 23.78 +/- 5.29 0.117% * 0.5979% (0.09 0.02 0.02) = 0.002% HA THR 38 - HB3 SER 27 21.98 +/- 4.86 0.110% * 0.6046% (0.09 0.02 0.02) = 0.002% HA VAL 73 - HB3 SER 27 20.89 +/- 4.52 0.088% * 0.6089% (0.09 0.02 0.02) = 0.001% HB3 HIS+ 4 - HB3 SER 27 24.88 +/- 7.85 0.087% * 0.5470% (0.08 0.02 0.02) = 0.001% HA TRP 51 - HB3 SER 27 19.53 +/- 3.93 0.063% * 0.4884% (0.07 0.02 0.02) = 0.001% HA ASN 57 - HB3 SER 27 26.80 +/- 6.76 0.040% * 0.5887% (0.08 0.02 0.02) = 0.001% HA LYS+ 117 - HB3 SER 27 36.69 +/-13.91 0.046% * 0.4190% (0.06 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 27 27.90 +/- 7.15 0.026% * 0.6086% (0.09 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 SER 27 19.83 +/- 3.79 0.055% * 0.2089% (0.03 0.02 0.02) = 0.000% HA HIS+ 3 - HB3 SER 27 26.76 +/- 7.41 0.023% * 0.2081% (0.03 0.02 0.02) = 0.000% HA MET 1 - HB3 SER 27 29.87 +/- 7.91 0.010% * 0.3453% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2978 (4.29, 0.94, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2979 (4.20, 0.73, 23.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2980 (4.07, 4.07, 64.54 ppm): 1 diagonal assignment: HB3 SER 85 - HB3 SER 85 (0.04) kept Peak 2981 (4.09, 1.54, 23.11 ppm): 8 chemical-shift based assignments, quality = 0.582, support = 0.02, residual support = 0.02: T HD3 PRO 52 - QG2 THR 24 21.29 +/- 2.63 9.816% * 57.0851% (0.50 10.00 0.02 0.02) = 49.191% kept HA ALA 70 - QG2 THR 24 22.19 +/- 4.59 12.169% * 10.7172% (0.94 1.00 0.02 0.02) = 11.449% kept HA VAL 105 - QG2 THR 24 22.49 +/- 6.39 14.753% * 8.5816% (0.76 1.00 0.02 0.02) = 11.115% kept HA THR 46 - QG2 THR 24 19.94 +/- 4.14 20.838% * 5.6385% (0.50 1.00 0.02 0.02) = 10.315% kept HA LYS+ 44 - QG2 THR 24 20.41 +/- 3.19 15.428% * 7.4789% (0.66 1.00 0.02 0.02) = 10.130% kept HB THR 106 - QG2 THR 24 23.49 +/- 7.34 14.592% * 3.3078% (0.29 1.00 0.02 0.02) = 4.237% kept HA LYS+ 63 - QG2 THR 24 26.14 +/- 3.67 4.543% * 4.8048% (0.42 1.00 0.02 0.02) = 1.916% kept HA ARG+ 53 - QG2 THR 24 23.41 +/- 3.61 7.860% * 2.3860% (0.21 1.00 0.02 0.02) = 1.646% kept Distance limit 4.84 A violated in 20 structures by 8.87 A, eliminated. Peak unassigned. Peak 2982 (4.02, 3.86, 64.56 ppm): 7 chemical-shift based assignments, quality = 0.0846, support = 1.0, residual support = 7.55: O HB3 SER 85 - HB2 SER 85 1.75 +/- 0.00 99.999% * 28.1308% (0.08 1.00 1.00 7.55) = 99.999% kept T HB3 SER 77 - HB2 SER 85 14.05 +/- 2.21 0.001% * 22.3195% (0.34 10.00 0.02 0.02) = 0.001% T HD3 PRO 52 - HB2 SER 85 16.56 +/- 2.53 0.000% * 16.7581% (0.25 10.00 0.02 0.02) = 0.000% T HA LYS+ 44 - HB2 SER 85 24.77 +/- 4.78 0.000% * 27.5615% (0.41 10.00 0.02 0.02) = 0.000% HB3 HIS+ 5 - HB2 SER 85 30.55 +/- 7.91 0.000% * 1.1688% (0.18 1.00 0.02 0.02) = 0.000% HB THR 38 - HB2 SER 85 31.55 +/- 3.78 0.000% * 2.7867% (0.42 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 85 30.97 +/- 4.08 0.000% * 1.2746% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 2983 (3.73, 3.72, 64.54 ppm): 1 diagonal assignment: HB3 SER 27 - HB3 SER 27 (0.02) kept Peak 2984 (3.52, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2985 (3.46, 0.95, 23.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2986 (2.96, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2987 (2.75, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2988 (2.18, 1.01, 23.12 ppm): 12 chemical-shift based assignments, quality = 0.738, support = 1.33, residual support = 2.82: HG3 GLN 16 - QG1 VAL 99 5.26 +/- 2.71 40.966% * 48.7127% (0.64 1.56 2.84) = 67.062% kept HG2 GLN 16 - QG1 VAL 99 5.40 +/- 2.42 22.586% * 42.1984% (0.97 0.89 2.84) = 32.029% kept HD3 PRO 52 - QG1 VAL 99 6.77 +/- 1.06 4.308% * 3.8715% (0.47 0.17 0.02) = 0.560% HB3 GLU- 75 - QG1 VAL 99 7.44 +/- 3.35 27.746% * 0.2918% (0.30 0.02 0.02) = 0.272% HG3 GLU- 54 - QG1 VAL 99 9.50 +/- 2.86 2.050% * 0.3628% (0.37 0.02 0.02) = 0.025% HG2 GLN 102 - QG1 VAL 99 8.61 +/- 0.76 0.843% * 0.8386% (0.86 0.02 0.02) = 0.024% HG2 PRO 104 - QG1 VAL 99 9.53 +/- 1.74 1.006% * 0.3974% (0.41 0.02 0.02) = 0.013% HB3 PRO 104 - QG1 VAL 99 10.94 +/- 1.40 0.316% * 0.9582% (0.98 0.02 0.02) = 0.010% HB2 ASP- 82 - QG1 VAL 99 13.43 +/- 3.29 0.096% * 0.8670% (0.88 0.02 0.02) = 0.003% HA1 GLY 58 - QG1 VAL 99 13.74 +/- 2.39 0.078% * 0.2910% (0.30 0.02 0.02) = 0.001% HB2 LYS+ 113 - QG1 VAL 99 21.21 +/- 5.73 0.005% * 0.5086% (0.52 0.02 0.02) = 0.000% HG2 MET 126 - QG1 VAL 99 47.36 +/- 9.14 0.000% * 0.7020% (0.72 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 5 structures by 0.78 A, kept. Peak 2989 (2.19, 0.95, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2991 (2.01, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2996 (1.67, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2997 (1.59, 1.02, 23.13 ppm): 12 chemical-shift based assignments, quality = 0.524, support = 0.942, residual support = 1.81: HB3 LEU 17 - QG1 VAL 99 6.89 +/- 1.23 27.515% * 65.9336% (0.67 0.93 1.86) = 68.456% kept HG LEU 17 - QG1 VAL 99 6.65 +/- 0.87 32.331% * 23.4978% (0.21 1.06 1.86) = 28.667% kept HD3 PRO 52 - QG1 VAL 99 6.77 +/- 1.06 29.600% * 2.2788% (0.13 0.17 0.02) = 2.545% kept HB ILE 19 - QG1 VAL 99 10.27 +/- 2.44 4.542% * 0.4944% (0.23 0.02 0.02) = 0.085% HG3 LYS+ 110 - QG1 VAL 99 17.07 +/- 4.65 1.807% * 1.1503% (0.54 0.02 0.02) = 0.078% HD3 LYS+ 32 - QG1 VAL 99 14.39 +/- 3.53 0.772% * 1.5947% (0.75 0.02 0.02) = 0.046% HB3 LYS+ 32 - QG1 VAL 99 14.29 +/- 2.59 0.616% * 1.6414% (0.78 0.02 0.02) = 0.038% HB2 PRO 31 - QG1 VAL 99 14.64 +/- 3.17 0.968% * 0.9355% (0.44 0.02 0.02) = 0.034% HG2 LYS+ 110 - QG1 VAL 99 17.19 +/- 4.48 0.738% * 1.0785% (0.51 0.02 0.02) = 0.030% HG3 LYS+ 78 - QG1 VAL 99 14.59 +/- 3.14 0.779% * 0.4944% (0.23 0.02 0.02) = 0.015% HG3 LYS+ 60 - QG1 VAL 99 17.22 +/- 3.20 0.176% * 0.5488% (0.26 0.02 0.02) = 0.004% HD3 LYS+ 60 - QG1 VAL 99 17.00 +/- 3.10 0.156% * 0.3519% (0.17 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 2999 (1.55, 1.54, 23.11 ppm): 1 diagonal assignment: QG2 THR 24 - QG2 THR 24 (0.93) kept Peak 3002 (1.58, 1.02, 23.15 ppm): 13 chemical-shift based assignments, quality = 0.399, support = 0.992, residual support = 1.81: HG LEU 17 - QG1 VAL 99 6.65 +/- 0.87 32.215% * 55.8459% (0.46 1.06 1.86) = 64.757% kept HB3 LEU 17 - QG1 VAL 99 6.89 +/- 1.23 27.359% * 33.0751% (0.31 0.93 1.86) = 32.571% kept HD3 PRO 52 - QG1 VAL 99 6.77 +/- 1.06 29.447% * 2.1741% (0.11 0.17 0.02) = 2.304% kept HB ILE 19 - QG1 VAL 99 10.27 +/- 2.44 4.521% * 1.1239% (0.49 0.02 0.02) = 0.183% HB2 PRO 31 - QG1 VAL 99 14.64 +/- 3.17 0.960% * 1.5581% (0.67 0.02 0.02) = 0.054% HB3 LYS+ 32 - QG1 VAL 99 14.29 +/- 2.59 0.609% * 1.6766% (0.73 0.02 0.02) = 0.037% HG3 LYS+ 110 - QG1 VAL 99 17.07 +/- 4.65 1.785% * 0.4830% (0.21 0.02 0.02) = 0.031% HD3 LYS+ 32 - QG1 VAL 99 14.39 +/- 3.53 0.763% * 0.9140% (0.40 0.02 0.02) = 0.025% HB3 LEU 9 - QG1 VAL 99 13.70 +/- 4.02 1.115% * 0.3043% (0.13 0.02 0.02) = 0.012% HG2 LYS+ 110 - QG1 VAL 99 17.19 +/- 4.48 0.727% * 0.4332% (0.19 0.02 0.02) = 0.011% HG3 LYS+ 60 - QG1 VAL 99 17.22 +/- 3.20 0.173% * 1.1934% (0.52 0.02 0.02) = 0.007% HD3 LYS+ 60 - QG1 VAL 99 17.00 +/- 3.10 0.154% * 0.9140% (0.40 0.02 0.02) = 0.005% HB3 LEU 90 - QG1 VAL 99 16.57 +/- 2.32 0.174% * 0.3043% (0.13 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 3004 (1.46, 0.73, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3015 (1.00, 1.01, 23.12 ppm): 1 diagonal assignment: QG1 VAL 99 - QG1 VAL 99 (0.88) kept Peak 3016 (0.95, 0.95, 23.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3018 (0.88, 0.11, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3020 (0.74, 1.01, 23.14 ppm): 10 chemical-shift based assignments, quality = 0.167, support = 1.49, residual support = 5.85: QG2 ILE 101 - QG1 VAL 99 2.77 +/- 1.14 95.753% * 68.5638% (0.17 1.49 5.86) = 99.824% kept QD1 ILE 68 - QG1 VAL 99 8.17 +/- 1.86 0.824% * 4.7009% (0.86 0.02 0.02) = 0.059% QD2 LEU 9 - QG1 VAL 99 11.70 +/- 3.71 0.510% * 4.7009% (0.86 0.02 0.02) = 0.036% QD1 LEU 9 - QG1 VAL 99 11.80 +/- 3.20 0.384% * 5.1953% (0.95 0.02 0.02) = 0.030% HG LEU 74 - QG1 VAL 99 7.24 +/- 0.88 1.458% * 0.9427% (0.17 0.02 0.02) = 0.021% QG2 ILE 48 - QG1 VAL 99 9.57 +/- 2.24 0.805% * 1.3070% (0.24 0.02 0.02) = 0.016% HG3 LYS+ 66 - QG1 VAL 99 11.89 +/- 1.42 0.082% * 5.1953% (0.95 0.02 0.02) = 0.007% QG2 VAL 40 - QG1 VAL 99 16.29 +/- 3.72 0.084% * 3.6005% (0.65 0.02 0.02) = 0.005% HG3 LYS+ 44 - QG1 VAL 99 15.05 +/- 3.72 0.098% * 1.7880% (0.33 0.02 0.02) = 0.003% HG2 LYS+ 120 - QG1 VAL 99 34.42 +/- 7.67 0.000% * 4.0058% (0.73 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.02 A, kept. Peak 3021 (0.74, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3023 (0.59, 0.58, 23.10 ppm): 1 diagonal assignment: QD1 LEU 23 - QD1 LEU 23 (0.72) kept Peak 3024 (0.58, 1.01, 23.13 ppm): 2 chemical-shift based assignments, quality = 0.428, support = 1.87, residual support = 5.86: T QD1 ILE 101 - QG1 VAL 99 2.87 +/- 0.93 99.990% * 99.8176% (0.43 10.00 1.87 5.86) = 100.000% kept QD1 LEU 23 - QG1 VAL 99 15.71 +/- 2.43 0.010% * 0.1824% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 3025 (0.57, 0.73, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3026 (0.12, 1.01, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3027 (0.11, 0.95, 23.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3028 (0.11, 0.73, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3029 (0.11, 0.11, 23.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3030 (-0.01, -0.02, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3040 (2.49, 5.29, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3045 (7.01, 5.32, 62.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3049 (0.92, 5.26, 62.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3050 (4.16, 5.35, 62.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3051 (4.15, 5.44, 62.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3052 (4.13, 5.42, 62.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3053 (4.03, 5.31, 62.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3054 (2.69, 5.30, 62.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3055 (4.17, 5.26, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3056 (0.93, 5.78, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3057 (0.93, 5.67, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3058 (0.93, 5.64, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3059 (0.92, 5.50, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3060 (0.92, 5.26, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3061 (4.32, 5.51, 61.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3062 (4.33, 5.34, 61.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3063 (4.32, 5.37, 61.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3064 (4.32, 5.26, 61.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3065 (2.06, 5.30, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3066 (3.63, 5.31, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3067 (1.34, 5.35, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3068 (5.37, 5.36, 60.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3069 (4.73, 5.37, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3070 (4.49, 5.37, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3071 (1.37, 5.29, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3072 (1.10, 5.36, 60.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3073 (8.58, 5.35, 59.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3074 (5.78, 5.26, 59.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3075 (6.70, 5.31, 59.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3110 (8.96, 5.27, 55.99 ppm): 5 chemical-shift based assignments, quality = 0.331, support = 1.74, residual support = 8.86: O HN ARG+ 22 - HA PHE 21 2.25 +/- 0.03 82.925% * 39.9333% (0.35 1.42 4.12) = 76.907% kept O HN PHE 21 - HA PHE 21 2.93 +/- 0.01 17.062% * 58.2792% (0.26 2.80 24.68) = 23.093% kept HN MET 97 - HA PHE 21 16.10 +/- 4.78 0.007% * 0.6948% (0.44 0.02 0.02) = 0.000% HN LEU 17 - HA PHE 21 13.21 +/- 1.56 0.003% * 0.5881% (0.37 0.02 0.02) = 0.000% HN THR 96 - HA PHE 21 16.58 +/- 4.44 0.003% * 0.5045% (0.32 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 3111 (5.28, 5.27, 56.01 ppm): 1 diagonal assignment: HA PHE 21 - HA PHE 21 (0.19) kept Peak 3121 (0.93, 5.27, 55.83 ppm): 14 chemical-shift based assignments, quality = 0.122, support = 1.38, residual support = 17.2: QG2 ILE 29 - HA PHE 21 4.14 +/- 0.67 65.443% * 31.8046% (0.11 1.03 17.23) = 51.005% kept HG12 ILE 29 - HA PHE 21 5.30 +/- 1.56 32.205% * 62.0313% (0.13 1.75 17.23) = 48.954% kept QG1 VAL 105 - HA PHE 21 16.03 +/- 5.21 1.323% * 0.8487% (0.16 0.02 0.02) = 0.028% QG2 VAL 99 - HA PHE 21 14.80 +/- 3.86 0.550% * 0.5842% (0.11 0.02 0.02) = 0.008% QD1 LEU 17 - HA PHE 21 11.97 +/- 1.63 0.161% * 0.8505% (0.16 0.02 0.02) = 0.003% QG2 VAL 62 - HA PHE 21 17.03 +/- 3.97 0.070% * 0.6811% (0.13 0.02 0.02) = 0.001% QG2 VAL 73 - HA PHE 21 14.71 +/- 2.63 0.068% * 0.5502% (0.10 0.02 0.02) = 0.001% QD1 ILE 100 - HA PHE 21 16.60 +/- 4.29 0.112% * 0.1432% (0.03 0.02 0.02) = 0.000% HG LEU 74 - HA PHE 21 16.28 +/- 1.69 0.020% * 0.5600% (0.10 0.02 0.02) = 0.000% HG12 ILE 68 - HA PHE 21 17.81 +/- 2.97 0.015% * 0.6176% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA PHE 21 22.88 +/- 4.23 0.006% * 0.5159% (0.09 0.02 0.02) = 0.000% HG13 ILE 68 - HA PHE 21 16.81 +/- 2.92 0.022% * 0.1312% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA PHE 21 24.89 +/- 5.38 0.007% * 0.1312% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 120 - HA PHE 21 45.36 +/-13.70 0.000% * 0.5502% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3146 (9.55, 5.29, 55.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3147 (9.31, 5.98, 53.57 ppm): 2 chemical-shift based assignments, quality = 0.65, support = 3.82, residual support = 14.4: O HN ILE 29 - HA ASP- 28 2.37 +/- 0.10 98.575% * 99.7667% (0.65 3.82 14.37) = 99.997% kept HN LEU 23 - HA ASP- 28 6.11 +/- 1.69 1.425% * 0.2333% (0.29 0.02 0.02) = 0.003% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 3148 (5.98, 5.98, 53.57 ppm): 1 diagonal assignment: HA ASP- 28 - HA ASP- 28 (0.84) kept Peak 3149 (5.20, 5.97, 53.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3165 (2.38, 5.97, 53.61 ppm): 4 chemical-shift based assignments, quality = 0.696, support = 2.87, residual support = 29.4: O T HB3 ASP- 28 - HA ASP- 28 2.67 +/- 0.26 99.982% * 99.8064% (0.70 10.00 2.87 29.37) = 100.000% kept HG2 GLU- 18 - HA ASP- 28 12.21 +/- 1.44 0.014% * 0.0526% (0.37 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA ASP- 28 17.39 +/- 2.30 0.002% * 0.0674% (0.47 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 28 23.43 +/- 4.73 0.001% * 0.0736% (0.51 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3166 (2.14, 5.98, 53.56 ppm): 10 chemical-shift based assignments, quality = 0.928, support = 3.0, residual support = 29.4: O T HB2 ASP- 28 - HA ASP- 28 2.65 +/- 0.31 99.889% * 99.5143% (0.93 10.00 3.00 29.37) = 100.000% kept HG3 GLN 102 - HA ASP- 28 19.76 +/- 6.24 0.040% * 0.0984% (0.92 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA ASP- 28 23.74 +/- 6.64 0.020% * 0.0839% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA ASP- 28 19.84 +/- 4.96 0.010% * 0.0759% (0.71 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HA ASP- 28 18.07 +/- 5.09 0.032% * 0.0224% (0.21 1.00 0.02 0.02) = 0.000% HB VAL 47 - HA ASP- 28 18.85 +/- 3.65 0.002% * 0.0995% (0.93 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA ASP- 28 17.39 +/- 2.30 0.003% * 0.0447% (0.42 1.00 0.02 0.02) = 0.000% HB3 LEU 43 - HA ASP- 28 18.01 +/- 3.32 0.003% * 0.0176% (0.16 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 28 23.43 +/- 4.73 0.001% * 0.0235% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLU- 56 - HA ASP- 28 24.48 +/- 4.76 0.001% * 0.0199% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3167 (8.88, 5.57, 52.75 ppm): 3 chemical-shift based assignments, quality = 0.371, support = 4.47, residual support = 35.6: O HN ILE 68 - HA LEU 67 2.31 +/- 0.15 99.998% * 99.0437% (0.37 4.47 35.60) = 100.000% kept HN ASP- 36 - HA LEU 67 20.19 +/- 5.07 0.001% * 0.7818% (0.65 0.02 0.02) = 0.000% HN GLN 102 - HA LEU 67 15.22 +/- 1.21 0.001% * 0.1744% (0.15 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 3168 (5.57, 5.57, 52.76 ppm): 1 diagonal assignment: HA LEU 67 - HA LEU 67 (0.25) kept Peak 3173 (1.21, 5.56, 52.82 ppm): 3 chemical-shift based assignments, quality = 0.301, support = 3.89, residual support = 35.2: HB ILE 68 - HA LEU 67 4.57 +/- 0.27 98.226% * 57.3526% (0.30 3.93 35.60) = 98.700% kept HG LEU 74 - HA LEU 67 9.22 +/- 0.96 1.771% * 41.9114% (0.73 1.16 2.05) = 1.300% kept HD2 LYS+ 111 - HA LEU 67 29.82 +/- 4.40 0.003% * 0.7361% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3174 (0.91, 5.57, 52.81 ppm): 17 chemical-shift based assignments, quality = 0.645, support = 3.28, residual support = 24.2: QD1 LEU 67 - HA LEU 67 2.86 +/- 0.70 94.695% * 43.9518% (0.65 3.29 24.02) = 98.393% kept HG13 ILE 68 - HA LEU 67 6.43 +/- 0.17 1.482% * 43.4842% (0.68 3.08 35.60) = 1.523% kept HG LEU 74 - HA LEU 67 9.22 +/- 0.96 0.292% * 10.2372% (0.42 1.16 2.05) = 0.071% QG2 VAL 73 - HA LEU 67 10.02 +/- 2.54 1.407% * 0.2389% (0.58 0.02 0.02) = 0.008% QG1 VAL 47 - HA LEU 67 9.11 +/- 2.03 0.306% * 0.2492% (0.60 0.02 0.02) = 0.002% QD1 LEU 17 - HA LEU 67 8.92 +/- 1.58 0.445% * 0.0830% (0.20 0.02 0.02) = 0.001% QG1 VAL 105 - HA LEU 67 14.07 +/- 2.72 0.487% * 0.0744% (0.18 0.02 0.02) = 0.001% QG2 VAL 47 - HA LEU 67 9.08 +/- 2.57 0.724% * 0.0460% (0.11 0.02 0.02) = 0.001% QG2 VAL 105 - HA LEU 67 15.24 +/- 2.84 0.061% * 0.2389% (0.58 0.02 0.02) = 0.000% QG2 VAL 87 - HA LEU 67 19.25 +/- 3.25 0.021% * 0.2754% (0.66 0.02 0.02) = 0.000% QG1 VAL 80 - HA LEU 67 16.59 +/- 3.50 0.047% * 0.1227% (0.30 0.02 0.02) = 0.000% QG2 VAL 99 - HA LEU 67 14.17 +/- 1.89 0.023% * 0.2280% (0.55 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA LEU 67 18.68 +/- 3.10 0.005% * 0.2822% (0.68 0.02 0.02) = 0.000% QD1 ILE 100 - HA LEU 67 17.04 +/- 1.54 0.006% * 0.1202% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 120 - HA LEU 67 47.34 +/-12.04 0.000% * 0.2389% (0.58 0.02 0.02) = 0.000% QG1 VAL 122 - HA LEU 67 43.17 +/-10.16 0.000% * 0.0830% (0.20 0.02 0.02) = 0.000% QG2 VAL 125 - HA LEU 67 47.84 +/-12.02 0.000% * 0.0460% (0.11 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 3178 (-0.10, 5.28, 51.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3182 (9.54, 5.30, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3183 (8.71, 5.26, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3184 (6.10, 5.31, 48.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3187 (8.35, 5.29, 48.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3188 (6.79, 5.33, 48.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3189 (6.79, 5.26, 48.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3190 (1.32, 5.26, 48.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3191 (1.59, 5.30, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3192 (1.21, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3193 (0.78, 5.28, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3194 (0.01, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3195 (8.83, 5.31, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3196 (5.54, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3197 (2.97, 5.32, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3198 (6.87, 5.30, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3199 (4.70, 5.29, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3200 (3.30, 5.32, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3201 (0.89, 5.29, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3202 (8.72, 5.32, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3203 (9.28, 5.30, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3204 (7.82, 5.29, 42.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3216 (8.27, 5.30, 41.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3220 (6.60, 5.30, 39.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3221 (7.72, 5.34, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3222 (6.25, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3229 (1.99, 5.29, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3231 (4.85, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3244 (7.02, 5.34, 34.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3249 (8.28, 5.33, 72.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3250 (4.93, 5.30, 71.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3260 (9.49, 5.29, 29.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3273 (4.73, 5.29, 27.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3274 (9.50, 5.33, 26.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3298 (0.82, 0.82, 21.27 ppm): 2 diagonal assignments: QG1 VAL 94 - QG1 VAL 94 (0.46) kept QG2 VAL 13 - QG2 VAL 13 (0.05) kept Peak 3299 (0.70, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3300 (0.91, 0.91, 20.89 ppm): 2 diagonal assignments: QG2 VAL 87 - QG2 VAL 87 (0.65) kept QG2 VAL 105 - QG2 VAL 105 (0.40) kept Peak 3301 (0.84, 0.83, 20.87 ppm): 1 diagonal assignment: QG2 VAL 13 - QG2 VAL 13 (0.72) kept Peak 3302 (1.38, 1.37, 18.84 ppm): 1 diagonal assignment: QB ALA 91 - QB ALA 91 (0.63) kept Peak 3303 (0.86, 0.86, 17.88 ppm): 1 diagonal assignment: QG2 ILE 100 - QG2 ILE 100 (0.72) kept Peak 3304 (2.06, 0.71, 17.86 ppm): 28 chemical-shift based assignments, quality = 0.426, support = 2.31, residual support = 9.31: HG3 ARG+ 53 - QG2 ILE 101 4.56 +/- 2.06 45.169% * 13.3692% (0.57 1.00 1.99 2.25) = 39.547% kept T HD3 PRO 52 - QG2 ILE 101 5.19 +/- 1.07 10.187% * 54.1246% (0.23 10.00 3.00 22.38) = 36.107% kept HB3 GLU- 75 - QG2 ILE 101 6.18 +/- 3.14 31.243% * 10.9810% (0.51 1.00 1.85 1.50) = 22.468% kept T HD3 PRO 52 - HG3 LYS+ 66 7.44 +/- 0.94 1.362% * 20.4383% (0.13 10.00 1.32 0.17) = 1.823% kept T HA1 GLY 58 - HG3 LYS+ 66 7.12 +/- 1.77 4.369% * 0.1166% (0.05 10.00 0.02 0.02) = 0.033% HB3 GLU- 75 - HG3 LYS+ 66 12.88 +/- 3.08 2.204% * 0.0679% (0.29 1.00 0.02 0.02) = 0.010% HB VAL 62 - HG3 LYS+ 66 6.98 +/- 1.86 3.670% * 0.0242% (0.10 1.00 0.02 0.02) = 0.006% HG3 ARG+ 53 - HG3 LYS+ 66 8.97 +/- 2.08 0.909% * 0.0769% (0.33 1.00 0.02 0.02) = 0.005% HB2 GLU- 45 - QG2 ILE 101 14.31 +/- 2.43 0.104% * 0.0776% (0.33 1.00 0.02 0.02) = 0.001% HB3 GLU- 10 - QG2 ILE 101 12.12 +/- 2.97 0.106% * 0.0721% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 45 - HG3 LYS+ 66 11.88 +/- 2.34 0.138% * 0.0444% (0.19 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - QG2 ILE 101 15.43 +/- 3.55 0.159% * 0.0381% (0.16 1.00 0.02 0.02) = 0.000% HB VAL 62 - QG2 ILE 101 12.79 +/- 2.71 0.121% * 0.0423% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - QG2 ILE 101 16.49 +/- 4.25 0.067% * 0.0468% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - QG2 ILE 101 15.79 +/- 3.62 0.074% * 0.0240% (0.10 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 ILE 101 11.98 +/- 2.28 0.070% * 0.0204% (0.09 1.00 0.02 0.02) = 0.000% HB2 LEU 43 - QG2 ILE 101 16.60 +/- 2.72 0.012% * 0.0342% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 43 - HG3 LYS+ 66 15.78 +/- 2.40 0.019% * 0.0196% (0.08 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - QG2 ILE 101 18.92 +/- 2.61 0.003% * 0.0468% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HG3 LYS+ 66 20.63 +/- 3.19 0.004% * 0.0413% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 86 - HG3 LYS+ 66 20.75 +/- 3.66 0.004% * 0.0268% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - HG3 LYS+ 66 24.47 +/- 5.46 0.002% * 0.0218% (0.09 1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HG3 LYS+ 66 25.67 +/- 5.49 0.001% * 0.0268% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 LYS+ 66 24.95 +/- 5.44 0.002% * 0.0137% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 120 - QG2 ILE 101 33.42 +/- 6.79 0.000% * 0.0996% (0.42 1.00 0.02 0.02) = 0.000% HB3 LYS+ 120 - HG3 LYS+ 66 45.08 +/-10.56 0.000% * 0.0570% (0.24 1.00 0.02 0.02) = 0.000% HB VAL 125 - QG2 ILE 101 42.54 +/- 9.53 0.000% * 0.0305% (0.13 1.00 0.02 0.02) = 0.000% HB VAL 125 - HG3 LYS+ 66 56.08 +/-12.96 0.000% * 0.0175% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.01 A, kept. Peak 3305 (9.31, 0.95, 17.31 ppm): 4 chemical-shift based assignments, quality = 0.855, support = 5.47, residual support = 71.8: HN ILE 29 - QG2 ILE 29 2.77 +/- 0.72 65.014% * 54.3373% (0.92 5.25 71.79) = 73.833% kept HN ILE 29 - HG12 ILE 29 3.84 +/- 0.95 27.525% * 45.4596% (0.67 6.08 71.79) = 26.152% kept HN LEU 23 - QG2 ILE 29 5.70 +/- 1.22 3.685% * 0.1180% (0.53 0.02 0.02) = 0.009% HN LEU 23 - HG12 ILE 29 6.59 +/- 1.90 3.776% * 0.0852% (0.38 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3306 (0.91, 3.93, 56.31 ppm): 17 chemical-shift based assignments, quality = 0.113, support = 0.953, residual support = 2.8: QG1 VAL 47 - HA LYS+ 44 2.69 +/- 0.74 98.258% * 78.2307% (0.11 0.95 2.80) = 99.973% kept QD1 LEU 67 - HA LYS+ 44 9.14 +/- 3.08 0.465% * 1.8260% (0.13 0.02 0.02) = 0.011% QG2 VAL 99 - HA LYS+ 44 15.81 +/- 4.33 0.157% * 2.1428% (0.15 0.02 0.02) = 0.004% QD1 LEU 17 - HA LYS+ 44 12.34 +/- 2.84 0.332% * 0.9823% (0.07 0.02 0.02) = 0.004% QG2 VAL 73 - HA LYS+ 44 14.74 +/- 2.87 0.067% * 2.2057% (0.15 0.02 0.02) = 0.002% QG1 VAL 105 - HA LYS+ 44 17.19 +/- 3.22 0.160% * 0.8968% (0.06 0.02 0.02) = 0.002% QG2 VAL 62 - HA LYS+ 44 8.75 +/- 1.87 0.439% * 0.3234% (0.02 0.02 0.02) = 0.002% QG2 VAL 105 - HA LYS+ 44 18.30 +/- 3.38 0.037% * 1.5457% (0.11 0.02 0.02) = 0.001% HG LEU 74 - HA LYS+ 44 14.71 +/- 2.73 0.036% * 1.4354% (0.10 0.02 0.02) = 0.001% HG13 ILE 68 - HA LYS+ 44 14.08 +/- 2.15 0.015% * 1.9958% (0.14 0.02 0.02) = 0.000% HG12 ILE 29 - HA LYS+ 44 16.75 +/- 3.46 0.018% * 0.3687% (0.03 0.02 0.02) = 0.000% QD1 ILE 100 - HA LYS+ 44 18.73 +/- 3.55 0.008% * 0.8494% (0.06 0.02 0.02) = 0.000% QG1 VAL 80 - HA LYS+ 44 20.88 +/- 4.35 0.006% * 0.6643% (0.05 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 44 24.16 +/- 5.11 0.002% * 1.9132% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA LYS+ 44 24.82 +/- 3.87 0.001% * 1.9958% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 120 - HA LYS+ 44 48.23 +/-14.67 0.000% * 2.2057% (0.15 0.02 0.02) = 0.000% QG1 VAL 122 - HA LYS+ 44 43.87 +/-12.49 0.000% * 0.4184% (0.03 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 3307 (2.37, 3.93, 56.31 ppm): 6 chemical-shift based assignments, quality = 0.107, support = 0.02, residual support = 0.02: T HD3 PRO 52 - HA LYS+ 44 13.33 +/- 2.22 9.473% * 68.5755% (0.10 10.00 0.02 0.02) = 52.663% kept HG2 GLU- 18 - HA LYS+ 44 13.45 +/- 4.16 23.015% * 10.5659% (0.16 1.00 0.02 0.02) = 19.714% kept HA1 GLY 58 - HA LYS+ 44 12.23 +/- 3.64 29.620% * 7.3086% (0.11 1.00 0.02 0.02) = 17.550% kept HG3 GLU- 50 - HA LYS+ 44 10.90 +/- 1.88 34.483% * 3.1055% (0.05 1.00 0.02 0.02) = 8.682% kept HB3 ASP- 28 - HA LYS+ 44 17.38 +/- 3.65 3.191% * 5.0076% (0.07 1.00 0.02 0.02) = 1.295% kept HB2 CYS 121 - HA LYS+ 44 49.46 +/-13.91 0.220% * 5.4368% (0.08 1.00 0.02 0.02) = 0.097% Distance limit 5.50 A violated in 18 structures by 3.11 A, eliminated. Peak unassigned. Peak 3308 (4.00, 0.69, 14.32 ppm): 24 chemical-shift based assignments, quality = 0.0909, support = 2.89, residual support = 37.8: T HD3 PRO 52 - QD1 ILE 68 4.81 +/- 1.25 47.600% * 50.4143% (0.08 10.00 3.03 39.80) = 95.022% kept T HD3 PRO 52 - QD1 ILE 19 8.77 +/- 1.37 1.907% * 38.6118% (0.37 10.00 0.31 0.02) = 2.915% kept HB THR 95 - QD1 ILE 19 9.61 +/- 4.05 12.559% * 3.2479% (0.51 1.00 0.19 0.02) = 1.615% kept HA LYS+ 44 - QD1 ILE 19 10.84 +/- 2.96 3.786% * 1.8957% (0.61 1.00 0.09 0.02) = 0.284% HA1 GLY 92 - QD1 ILE 68 7.46 +/- 2.15 13.544% * 0.0695% (0.10 1.00 0.02 0.02) = 0.037% T HA LYS+ 44 - QD1 ILE 68 11.91 +/- 2.21 1.076% * 0.8297% (0.12 10.00 0.02 0.02) = 0.035% HB3 SER 77 - QD1 ILE 68 8.95 +/- 2.73 7.855% * 0.0792% (0.12 1.00 0.02 0.02) = 0.025% HB THR 95 - QD1 ILE 68 7.86 +/- 2.41 8.482% * 0.0695% (0.10 1.00 0.02 0.02) = 0.023% HA1 GLY 92 - QD1 ILE 19 12.44 +/- 3.12 1.497% * 0.3408% (0.51 1.00 0.02 0.02) = 0.020% HB3 SER 77 - QD1 ILE 19 13.90 +/- 3.14 0.812% * 0.3885% (0.58 1.00 0.02 0.02) = 0.012% T HA LYS+ 44 - HG2 LYS+ 120 47.83 +/-14.16 0.083% * 1.4150% (0.21 10.00 0.02 0.02) = 0.005% HB THR 39 - QD1 ILE 19 13.74 +/- 2.24 0.178% * 0.3999% (0.60 1.00 0.02 0.02) = 0.003% HB THR 39 - HG2 LYS+ 120 51.18 +/-16.21 0.196% * 0.1391% (0.21 1.00 0.02 0.02) = 0.001% HB THR 38 - QD1 ILE 19 13.00 +/- 2.29 0.234% * 0.1017% (0.15 1.00 0.02 0.02) = 0.001% HB3 HIS+ 5 - QD1 ILE 19 20.56 +/- 4.08 0.013% * 0.4044% (0.61 1.00 0.02 0.02) = 0.000% HB THR 39 - QD1 ILE 68 17.36 +/- 3.04 0.058% * 0.0816% (0.12 1.00 0.02 0.02) = 0.000% HB3 HIS+ 5 - QD1 ILE 68 21.95 +/- 4.13 0.046% * 0.0825% (0.12 1.00 0.02 0.02) = 0.000% HB3 HIS+ 5 - HG2 LYS+ 120 47.74 +/-16.84 0.010% * 0.1407% (0.21 1.00 0.02 0.02) = 0.000% HB THR 38 - QD1 ILE 68 18.20 +/- 3.80 0.047% * 0.0208% (0.03 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HG2 LYS+ 120 42.87 +/- 9.40 0.001% * 0.8598% (0.13 10.00 0.02 0.02) = 0.000% HB THR 38 - HG2 LYS+ 120 51.22 +/-15.93 0.016% * 0.0354% (0.05 1.00 0.02 0.02) = 0.000% HB3 SER 77 - HG2 LYS+ 120 41.43 +/- 8.64 0.000% * 0.1351% (0.20 1.00 0.02 0.02) = 0.000% HB THR 95 - HG2 LYS+ 120 45.94 +/- 9.07 0.000% * 0.1185% (0.18 1.00 0.02 0.02) = 0.000% HA1 GLY 92 - HG2 LYS+ 120 46.55 +/- 9.94 0.000% * 0.1185% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.06 A, kept. Peak 3309 (0.69, 0.69, 14.32 ppm): 1 diagonal assignment: QD1 ILE 19 - QD1 ILE 19 (0.60) kept Peak 3310 (2.94, 0.80, 12.73 ppm): 8 chemical-shift based assignments, quality = 0.329, support = 0.0198, residual support = 0.0198: HD3 PRO 52 - QD1 ILE 100 11.22 +/- 1.22 46.543% * 11.4908% (0.37 0.02 0.02) = 53.408% kept HG3 MET 97 - QD1 ILE 100 11.43 +/- 1.41 42.428% * 8.2381% (0.26 0.02 0.02) = 34.905% kept HA1 GLY 58 - QD1 ILE 100 16.79 +/- 3.10 5.780% * 7.3598% (0.23 0.02 0.02) = 4.248% kept HG3 MET 97 - HG3 LYS+ 111 25.89 +/- 6.08 1.629% * 15.7359% (0.50 0.02 0.02) = 2.561% kept HD3 PRO 52 - HG3 LYS+ 111 23.57 +/- 3.94 1.146% * 21.9487% (0.70 0.02 0.02) = 2.512% kept HE3 LYS+ 60 - QD1 ILE 100 21.02 +/- 3.86 1.628% * 7.2742% (0.23 0.02 0.02) = 1.183% kept HA1 GLY 58 - HG3 LYS+ 111 27.45 +/- 5.93 0.700% * 14.0580% (0.45 0.02 0.02) = 0.983% HE3 LYS+ 60 - HG3 LYS+ 111 33.34 +/- 6.74 0.144% * 13.8946% (0.44 0.02 0.02) = 0.200% Distance limit 5.50 A violated in 20 structures by 4.21 A, eliminated. Peak unassigned. Peak 3311 (0.83, 3.28, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3312 (0.84, 1.88, 50.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3313 (1.97, 3.61, 50.61 ppm): 9 chemical-shift based assignments, quality = 0.335, support = 1.43, residual support = 6.12: O HG3 PRO 104 - HD2 PRO 104 2.53 +/- 0.28 99.542% * 90.9767% (0.33 1.00 1.43 6.12) = 99.998% kept HD3 PRO 52 - HD2 PRO 104 7.84 +/- 1.28 0.177% * 0.4315% (0.11 1.00 0.02 5.38) = 0.001% HB3 LYS+ 55 - HD2 PRO 104 10.40 +/- 3.74 0.224% * 0.3204% (0.08 1.00 0.02 0.02) = 0.001% HB VAL 13 - HD2 PRO 104 12.32 +/- 2.73 0.026% * 0.8313% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 104 11.81 +/- 2.04 0.024% * 0.7794% (0.20 1.00 0.02 0.02) = 0.000% T HG3 PRO 31 - HD2 PRO 104 19.32 +/- 4.57 0.002% * 3.9662% (0.10 10.00 0.02 0.02) = 0.000% HB3 GLU- 109 - HD2 PRO 104 14.98 +/- 2.25 0.005% * 0.9820% (0.26 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HD2 PRO 104 27.52 +/- 4.93 0.000% * 0.7794% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 122 - HD2 PRO 104 43.85 +/- 8.91 0.000% * 0.9331% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 3314 (3.60, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3315 (2.22, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3316 (2.23, 1.75, 47.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3317 (2.80, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3318 (0.73, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3319 (0.55, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3320 (0.74, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3321 (0.55, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3322 (1.77, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3323 (0.46, 1.47, 46.84 ppm): 3 chemical-shift based assignments, quality = 0.743, support = 2.2, residual support = 30.1: QG2 ILE 68 - HB3 LEU 67 4.80 +/- 0.61 91.371% * 28.0212% (0.75 1.00 2.51 35.60) = 83.597% kept T QD2 LEU 74 - HB3 LEU 67 7.90 +/- 1.07 6.992% * 71.8075% (0.72 10.00 0.66 2.05) = 16.394% kept QD2 LEU 43 - HB3 LEU 67 12.30 +/- 3.41 1.636% * 0.1713% (0.57 1.00 0.02 0.42) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3324 (0.46, 1.21, 46.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3325 (5.58, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3326 (5.58, 1.47, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3327 (1.39, 2.13, 45.41 ppm): 10 chemical-shift based assignments, quality = 0.333, support = 2.51, residual support = 10.4: HB2 LYS+ 20 - HB2 ASP- 28 6.43 +/- 1.17 26.915% * 42.9728% (0.36 2.91 10.40) = 36.602% kept HD3 LYS+ 20 - HB2 ASP- 28 6.03 +/- 1.25 41.945% * 27.3594% (0.36 1.85 10.40) = 36.317% kept HB3 LYS+ 20 - HB2 ASP- 28 6.28 +/- 1.13 29.997% * 28.5218% (0.25 2.85 10.40) = 27.076% kept QG2 THR 38 - HB2 ASP- 28 15.63 +/- 2.88 0.484% * 0.1124% (0.14 0.02 0.02) = 0.002% QG2 THR 39 - HB2 ASP- 28 17.87 +/- 2.94 0.119% * 0.2752% (0.34 0.02 0.02) = 0.001% QB ALA 42 - HB2 ASP- 28 16.35 +/- 2.68 0.190% * 0.1355% (0.17 0.02 0.02) = 0.001% HG LEU 74 - HB2 ASP- 28 16.77 +/- 2.66 0.119% * 0.1513% (0.19 0.02 0.02) = 0.001% QB ALA 37 - HB2 ASP- 28 18.48 +/- 3.10 0.113% * 0.1124% (0.14 0.02 0.02) = 0.000% QB ALA 91 - HB2 ASP- 28 18.20 +/- 4.43 0.111% * 0.0734% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 120 - HB2 ASP- 28 42.67 +/-13.25 0.006% * 0.2858% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 3328 (1.02, 2.13, 45.41 ppm): 4 chemical-shift based assignments, quality = 0.23, support = 2.7, residual support = 10.4: HG2 LYS+ 20 - HB2 ASP- 28 5.00 +/- 0.81 99.020% * 96.6063% (0.23 2.70 10.40) = 99.989% kept QG1 VAL 99 - HB2 ASP- 28 14.54 +/- 2.86 0.600% * 1.0549% (0.34 0.02 0.02) = 0.007% HG13 ILE 100 - HB2 ASP- 28 18.77 +/- 5.30 0.231% * 1.2379% (0.40 0.02 0.02) = 0.003% HG LEU 74 - HB2 ASP- 28 16.77 +/- 2.66 0.148% * 1.1010% (0.35 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3329 (1.39, 2.38, 45.41 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 2.52, residual support = 10.4: HB2 LYS+ 20 - HB3 ASP- 28 6.12 +/- 1.32 27.542% * 42.8776% (0.36 2.90 10.40) = 37.106% kept HD3 LYS+ 20 - HB3 ASP- 28 5.84 +/- 1.33 40.144% * 27.6398% (0.36 1.87 10.40) = 34.864% kept HB3 LYS+ 20 - HB3 ASP- 28 5.97 +/- 1.42 31.479% * 28.3353% (0.25 2.83 10.40) = 28.026% kept QG2 THR 38 - HB3 ASP- 28 15.39 +/- 2.79 0.340% * 0.1125% (0.14 0.02 0.02) = 0.001% QG2 THR 39 - HB3 ASP- 28 17.63 +/- 3.00 0.092% * 0.2755% (0.34 0.02 0.02) = 0.001% QB ALA 42 - HB3 ASP- 28 16.10 +/- 2.86 0.173% * 0.1356% (0.17 0.02 0.02) = 0.001% HG LEU 74 - HB3 ASP- 28 16.52 +/- 2.96 0.088% * 0.1515% (0.19 0.02 0.02) = 0.000% QB ALA 37 - HB3 ASP- 28 18.29 +/- 2.91 0.087% * 0.1125% (0.14 0.02 0.02) = 0.000% QB ALA 91 - HB3 ASP- 28 18.16 +/- 4.48 0.051% * 0.0734% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 120 - HB3 ASP- 28 42.48 +/-13.37 0.006% * 0.2861% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3330 (1.02, 2.38, 45.41 ppm): 4 chemical-shift based assignments, quality = 0.138, support = 2.7, residual support = 10.4: HG2 LYS+ 20 - HB3 ASP- 28 4.76 +/- 0.93 98.918% * 94.9132% (0.14 2.70 10.40) = 99.983% kept QG1 VAL 99 - HB3 ASP- 28 14.26 +/- 2.70 0.789% * 1.2484% (0.25 0.02 0.02) = 0.010% HG13 ILE 100 - HB3 ASP- 28 18.52 +/- 4.89 0.180% * 2.0176% (0.40 0.02 0.02) = 0.004% HG LEU 74 - HB3 ASP- 28 16.52 +/- 2.96 0.114% * 1.8208% (0.36 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3331 (0.68, 3.46, 45.57 ppm): 9 chemical-shift based assignments, quality = 0.497, support = 0.0197, residual support = 0.0197: QG2 VAL 94 - HA1 GLY 71 7.89 +/- 1.96 55.998% * 17.6355% (0.54 0.02 0.02) = 69.180% kept QD1 ILE 19 - HA1 GLY 71 12.87 +/- 3.49 9.772% * 17.0195% (0.52 0.02 0.02) = 11.651% kept HG12 ILE 19 - HA1 GLY 71 14.75 +/- 4.00 5.513% * 17.8326% (0.54 0.02 0.02) = 6.887% kept HG LEU 67 - HA1 GLY 71 12.57 +/- 2.22 7.797% * 9.4659% (0.29 0.02 0.02) = 5.171% kept QG2 ILE 101 - HA1 GLY 71 11.05 +/- 2.89 13.346% * 4.0056% (0.12 0.02 0.02) = 3.745% kept QG1 VAL 62 - HA1 GLY 71 15.18 +/- 2.56 1.889% * 13.7498% (0.42 0.02 0.02) = 1.819% kept QG2 ILE 48 - HA1 GLY 71 12.73 +/- 2.10 4.631% * 2.7760% (0.08 0.02 0.02) = 0.901% HG2 PRO 59 - HA1 GLY 71 18.61 +/- 3.83 0.648% * 8.7575% (0.27 0.02 0.02) = 0.397% HB2 LEU 9 - HA1 GLY 71 20.94 +/- 4.71 0.406% * 8.7575% (0.27 0.02 0.02) = 0.249% Distance limit 5.50 A violated in 14 structures by 1.44 A, eliminated. Peak unassigned. Peak 3332 (3.53, 3.53, 45.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3333 (1.60, 1.16, 41.76 ppm): 14 chemical-shift based assignments, quality = 0.0566, support = 4.13, residual support = 38.1: T HD3 PRO 52 - HB ILE 68 4.92 +/- 0.50 61.458% * 61.8592% (0.05 10.00 4.21 39.80) = 91.063% kept HB2 LEU 67 - HB ILE 68 6.43 +/- 0.16 13.435% * 15.7899% (0.05 1.00 5.09 35.60) = 5.081% kept HB3 LEU 17 - HB ILE 68 7.89 +/- 1.89 7.310% * 18.2328% (0.29 1.00 1.01 0.64) = 3.193% kept HG LEU 17 - HB ILE 68 7.31 +/- 1.48 12.485% * 2.1762% (0.06 1.00 0.62 0.64) = 0.651% HB ILE 19 - HB ILE 68 12.50 +/- 3.21 3.284% * 0.0796% (0.06 1.00 0.02 0.02) = 0.006% HB3 LYS+ 32 - HB ILE 68 16.56 +/- 4.22 0.222% * 0.3360% (0.27 1.00 0.02 0.02) = 0.002% HG12 ILE 101 - HB ILE 68 10.15 +/- 1.21 1.070% * 0.0621% (0.05 1.00 0.02 0.02) = 0.002% HD3 LYS+ 32 - HB ILE 68 16.22 +/- 3.69 0.099% * 0.3883% (0.31 1.00 0.02 0.02) = 0.001% HG3 LYS+ 78 - HB ILE 68 16.11 +/- 3.22 0.240% * 0.1510% (0.12 1.00 0.02 0.02) = 0.001% HG3 LYS+ 60 - HB ILE 68 15.18 +/- 2.40 0.184% * 0.0896% (0.07 1.00 0.02 0.02) = 0.000% HB2 PRO 31 - HB ILE 68 17.57 +/- 4.71 0.095% * 0.1654% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB ILE 68 23.67 +/- 4.43 0.034% * 0.3075% (0.24 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB ILE 68 23.91 +/- 4.19 0.026% * 0.2921% (0.23 1.00 0.02 0.02) = 0.000% HB ILE 100 - HB ILE 68 16.17 +/- 1.34 0.060% * 0.0705% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3334 (0.46, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3335 (-0.04, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3336 (6.90, 1.92, 41.19 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 2.75, residual support = 17.2: QD PHE 21 - HB ILE 29 4.81 +/- 0.86 98.089% * 97.9476% (0.50 2.75 17.23) = 99.985% kept HD22 ASN 15 - HB ILE 29 14.68 +/- 4.59 1.115% * 1.1614% (0.81 0.02 0.02) = 0.013% HD22 ASN 15 - HD3 PRO 52 12.49 +/- 1.57 0.485% * 0.2073% (0.15 0.02 0.02) = 0.001% QD PHE 21 - HD3 PRO 52 14.09 +/- 1.34 0.300% * 0.1272% (0.09 0.02 0.02) = 0.000% HD21 ASN 119 - HB ILE 29 41.55 +/-13.05 0.010% * 0.4722% (0.33 0.02 0.02) = 0.000% HD21 ASN 119 - HD3 PRO 52 39.90 +/- 8.09 0.002% * 0.0843% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 3337 (5.29, 2.74, 39.91 ppm): 2 chemical-shift based assignments, quality = 0.0626, support = 0.02, residual support = 0.02: HA PHE 21 - HB3 ASN 15 13.36 +/- 3.49 68.631% * 35.7465% (0.05 0.02 0.02) = 54.898% kept HA PHE 21 - HD3 PRO 52 15.86 +/- 1.32 31.369% * 64.2535% (0.08 0.02 0.02) = 45.102% kept Distance limit 5.50 A violated in 20 structures by 6.54 A, eliminated. Peak unassigned. Peak 3338 (5.29, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3339 (7.43, 2.28, 37.56 ppm): 6 chemical-shift based assignments, quality = 0.524, support = 8.39, residual support = 702.0: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 50.196% * 98.3970% (0.53 8.48 708.91) = 99.026% kept HN GLU- 64 - HG3 GLU- 64 3.71 +/- 1.02 44.625% * 1.0734% (0.05 0.91 0.55) = 0.960% HN THR 61 - HG3 GLU- 64 6.99 +/- 2.91 5.132% * 0.1299% (0.30 0.02 0.56) = 0.013% HN THR 61 - HD3 PRO 52 13.93 +/- 0.98 0.024% * 0.2246% (0.51 0.02 0.02) = 0.000% HN GLU- 64 - HD3 PRO 52 14.43 +/- 1.00 0.020% * 0.0408% (0.09 0.02 0.02) = 0.000% HE21 GLN 16 - HG3 GLU- 64 18.71 +/- 2.08 0.004% * 0.1343% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3340 (7.42, 2.02, 31.82 ppm): 3 chemical-shift based assignments, quality = 0.178, support = 8.48, residual support = 708.9: HE21 GLN 16 - HD3 PRO 52 3.60 +/- 0.93 99.891% * 99.7298% (0.18 8.48 708.91) = 100.000% kept HN THR 61 - HD3 PRO 52 13.93 +/- 0.98 0.063% * 0.2177% (0.16 0.02 0.02) = 0.000% HN GLU- 64 - HD3 PRO 52 14.43 +/- 1.00 0.046% * 0.0525% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3341 (8.09, 1.96, 31.75 ppm): 9 chemical-shift based assignments, quality = 0.0615, support = 6.79, residual support = 708.9: HE22 GLN 16 - HD3 PRO 52 4.15 +/- 0.65 99.934% * 96.7618% (0.06 6.79 708.91) = 100.000% kept HN LYS+ 110 - HD3 PRO 52 20.90 +/- 2.58 0.011% * 0.5310% (0.11 0.02 0.02) = 0.000% HN GLY 2 - HD3 PRO 52 26.11 +/- 5.57 0.012% * 0.4140% (0.09 0.02 0.02) = 0.000% HN HIS+ 3 - HD3 PRO 52 24.33 +/- 4.33 0.011% * 0.4140% (0.09 0.02 0.02) = 0.000% HN SER 88 - HD3 PRO 52 19.16 +/- 2.10 0.019% * 0.2257% (0.05 0.02 0.02) = 0.000% HN HIS+ 5 - HD3 PRO 52 24.34 +/- 2.99 0.005% * 0.3006% (0.06 0.02 0.02) = 0.000% HN GLY 26 - HD3 PRO 52 22.43 +/- 3.11 0.007% * 0.1447% (0.03 0.02 0.02) = 0.000% HN CYS 121 - HD3 PRO 52 43.63 +/- 9.45 0.000% * 0.5023% (0.11 0.02 0.02) = 0.000% HN VAL 122 - HD3 PRO 52 46.32 +/- 9.81 0.000% * 0.7057% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3342 (4.24, 2.02, 30.22 ppm): 1 diagonal assignment: HD3 PRO 52 - HD3 PRO 52 (0.04) kept Peak 3343 (4.37, 4.36, 72.92 ppm): 14 chemical-shift based assignments, quality = 0.272, support = 0.0199, residual support = 11.9: HA LYS+ 60 - HB THR 61 4.52 +/- 0.25 96.086% * 9.5576% (0.27 0.02 12.39) = 96.381% kept HA ASN 57 - HB THR 61 9.26 +/- 1.73 3.493% * 9.1218% (0.26 0.02 0.02) = 3.344% kept HA TRP 51 - HB THR 61 14.26 +/- 2.21 0.176% * 7.3694% (0.21 0.02 0.02) = 0.136% HD3 PRO 52 - HB THR 61 14.67 +/- 2.28 0.137% * 3.3086% (0.09 0.02 0.02) = 0.048% HA VAL 73 - HB THR 61 18.21 +/- 3.14 0.037% * 9.6310% (0.28 0.02 0.02) = 0.037% HA THR 38 - HB THR 61 19.90 +/- 2.42 0.020% * 9.6215% (0.27 0.02 0.02) = 0.020% HA ALA 37 - HB THR 61 21.55 +/- 2.82 0.014% * 9.3061% (0.27 0.02 0.02) = 0.014% HA SER 88 - HB THR 61 25.82 +/- 5.99 0.019% * 3.9643% (0.11 0.02 0.02) = 0.008% HA2 GLY 26 - HB THR 61 28.18 +/- 4.74 0.006% * 8.0544% (0.23 0.02 0.02) = 0.005% HA1 GLY 26 - HB THR 61 28.18 +/- 4.95 0.006% * 4.6937% (0.13 0.02 0.02) = 0.003% HB3 HIS+ 4 - HB THR 61 32.03 +/- 4.69 0.001% * 8.9015% (0.25 0.02 0.02) = 0.001% HA LYS+ 117 - HB THR 61 41.93 +/- 9.60 0.002% * 7.0022% (0.20 0.02 0.02) = 0.001% HA MET 1 - HB THR 61 35.01 +/- 7.07 0.001% * 5.8487% (0.17 0.02 0.02) = 0.001% HA HIS+ 3 - HB THR 61 32.21 +/- 5.76 0.002% * 3.6191% (0.10 0.02 0.02) = 0.001% Distance limit 3.80 A violated in 14 structures by 0.69 A, eliminated. Peak unassigned. Peak 3344 (4.72, 4.36, 72.92 ppm): 5 chemical-shift based assignments, quality = 0.0793, support = 0.0198, residual support = 0.0198: T HD3 PRO 52 - HB THR 61 14.67 +/- 2.28 62.312% * 41.0927% (0.05 10.00 0.02 0.02) = 82.095% kept HA PRO 31 - HB THR 61 21.45 +/- 4.68 12.030% * 22.3124% (0.25 1.00 0.02 0.02) = 8.606% kept HA2 GLY 30 - HB THR 61 21.87 +/- 4.17 8.491% * 24.1171% (0.27 1.00 0.02 0.02) = 6.565% kept HA GLN 16 - HB THR 61 19.19 +/- 2.94 14.028% * 4.2330% (0.05 1.00 0.02 0.02) = 1.904% kept HA HIS+ 7 - HB THR 61 28.52 +/- 5.90 3.141% * 8.2448% (0.09 1.00 0.02 0.02) = 0.830% Distance limit 4.85 A violated in 20 structures by 8.50 A, eliminated. Peak unassigned. Peak 3345 (8.77, 4.36, 72.92 ppm): 4 chemical-shift based assignments, quality = 0.189, support = 5.0, residual support = 22.1: HN VAL 62 - HB THR 61 4.16 +/- 0.31 99.853% * 98.7161% (0.19 5.00 22.10) = 99.999% kept HN SER 69 - HB THR 61 15.24 +/- 2.41 0.066% * 0.3253% (0.16 0.02 0.02) = 0.000% HN PHE 34 - HB THR 61 20.10 +/- 4.04 0.041% * 0.4985% (0.24 0.02 0.02) = 0.000% HN THR 95 - HB THR 61 17.29 +/- 3.43 0.039% * 0.4601% (0.22 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 3346 (1.46, 0.39, 29.23 ppm): 14 chemical-shift based assignments, quality = 0.67, support = 2.55, residual support = 11.8: HB3 LEU 67 - HG12 ILE 48 6.08 +/- 2.61 32.924% * 59.8997% (0.79 2.71 11.97) = 58.333% kept HB3 LEU 67 - HG13 ILE 48 6.00 +/- 2.84 40.626% * 33.3282% (0.50 2.38 11.97) = 40.050% kept HG LEU 74 - HG12 ILE 48 10.44 +/- 3.01 9.580% * 5.5020% (0.27 0.73 0.02) = 1.559% kept HB3 LYS+ 60 - HG12 ILE 48 9.95 +/- 2.56 3.683% * 0.1802% (0.32 0.02 0.02) = 0.020% HG LEU 74 - HG13 ILE 48 10.43 +/- 2.82 5.217% * 0.0961% (0.17 0.02 0.02) = 0.015% HB3 LYS+ 60 - HG13 ILE 48 10.54 +/- 2.46 1.710% * 0.1143% (0.21 0.02 0.02) = 0.006% QB ALA 70 - HG12 ILE 48 11.97 +/- 2.27 1.185% * 0.1469% (0.26 0.02 0.02) = 0.005% HG3 LYS+ 55 - HG12 ILE 48 10.88 +/- 2.59 1.474% * 0.0925% (0.17 0.02 0.02) = 0.004% HG3 LYS+ 55 - HG13 ILE 48 11.29 +/- 3.03 2.204% * 0.0587% (0.11 0.02 0.02) = 0.004% QB ALA 70 - HG13 ILE 48 11.65 +/- 2.34 1.229% * 0.0932% (0.17 0.02 0.02) = 0.003% HG LEU 90 - HG12 ILE 48 17.87 +/- 3.78 0.068% * 0.2172% (0.39 0.02 0.02) = 0.000% HG LEU 90 - HG13 ILE 48 17.83 +/- 3.98 0.093% * 0.1378% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 113 - HG12 ILE 48 32.31 +/- 7.58 0.004% * 0.0815% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 113 - HG13 ILE 48 32.50 +/- 7.30 0.003% * 0.0517% (0.09 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 1 structures by 0.08 A, kept. Peak 3347 (3.04, 3.04, 29.47 ppm): 2 diagonal assignments: HB2 TRP 51 - HB2 TRP 51 (0.57) kept HD3 PRO 52 - HD3 PRO 52 (0.19) kept Peak 3348 (2.15, 3.08, 67.42 ppm): 10 chemical-shift based assignments, quality = 0.444, support = 3.9, residual support = 30.4: O HB VAL 47 - HA VAL 47 2.76 +/- 0.28 99.687% * 94.5124% (0.44 1.00 3.90 30.43) = 99.998% kept T HD3 PRO 52 - HA VAL 47 11.30 +/- 1.81 0.061% * 2.7253% (0.25 10.00 0.02 0.14) = 0.002% HA1 GLY 58 - HA VAL 47 11.74 +/- 3.04 0.179% * 0.1482% (0.14 1.00 0.02 0.02) = 0.000% HG3 GLN 16 - HA VAL 47 14.38 +/- 3.75 0.039% * 0.1683% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 104 - HA VAL 47 15.20 +/- 2.79 0.014% * 0.2946% (0.27 1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HA VAL 47 16.92 +/- 3.89 0.008% * 0.4846% (0.44 1.00 0.02 0.02) = 0.000% HG3 GLN 102 - HA VAL 47 18.32 +/- 2.98 0.003% * 0.5725% (0.52 1.00 0.02 0.02) = 0.000% HB3 GLU- 75 - HA VAL 47 17.23 +/- 2.83 0.004% * 0.4084% (0.37 1.00 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 47 21.50 +/- 3.43 0.001% * 0.6038% (0.55 1.00 0.02 0.02) = 0.000% HG2 GLN 102 - HA VAL 47 18.41 +/- 3.10 0.004% * 0.0819% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3349 (0.94, 3.44, 66.58 ppm): 12 chemical-shift based assignments, quality = 0.821, support = 3.25, residual support = 37.3: O QG2 VAL 62 - HA VAL 62 2.83 +/- 0.37 94.219% * 68.9014% (0.82 3.29 37.74) = 97.636% kept HG3 LYS+ 63 - HA VAL 62 6.03 +/- 1.21 5.621% * 27.9512% (0.68 1.61 20.48) = 2.363% kept QD1 LEU 17 - HA VAL 62 12.57 +/- 2.49 0.038% * 0.4379% (0.86 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 62 17.80 +/- 3.64 0.027% * 0.3936% (0.77 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 62 12.64 +/- 2.14 0.026% * 0.3936% (0.77 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 62 13.30 +/- 2.76 0.022% * 0.3039% (0.60 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 62 14.05 +/- 2.89 0.017% * 0.2208% (0.43 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 62 16.56 +/- 3.23 0.007% * 0.4447% (0.88 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 62 16.01 +/- 3.10 0.011% * 0.2387% (0.47 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 62 21.47 +/- 4.21 0.006% * 0.4292% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 120 - HA VAL 62 48.06 +/-13.78 0.003% * 0.2208% (0.43 0.02 0.02) = 0.000% QD1 ILE 100 - HA VAL 62 18.44 +/- 3.41 0.003% * 0.0642% (0.13 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 3350 (0.90, 0.89, 25.09 ppm): 34 chemical-shift based assignments, quality = 0.0683, support = 4.24, residual support = 12.3: HG LEU 74 - QD1 LEU 17 3.13 +/- 1.01 32.033% * 49.8987% (0.07 5.41 16.32) = 65.604% kept QG2 VAL 73 - QD1 LEU 17 3.20 +/- 1.51 44.640% * 12.2783% (0.03 2.63 6.62) = 22.496% kept HG13 ILE 68 - QD1 LEU 17 4.70 +/- 1.72 15.534% * 14.2796% (0.10 1.02 0.64) = 9.104% kept QG1 VAL 80 - QD1 LEU 90 9.76 +/- 3.93 5.504% * 12.1155% (0.27 0.32 0.02) = 2.737% kept QG2 VAL 105 - QD1 LEU 90 13.46 +/- 4.34 1.284% * 0.7832% (0.28 0.02 0.02) = 0.041% HG2 LYS+ 78 - QD1 LEU 90 11.96 +/- 4.13 0.241% * 0.6778% (0.25 0.02 0.02) = 0.007% QG2 VAL 87 - QD1 LEU 90 7.76 +/- 1.13 0.086% * 0.7039% (0.26 0.02 0.02) = 0.002% QG1 VAL 47 - QD1 LEU 17 9.43 +/- 2.22 0.129% * 0.3179% (0.12 0.02 0.02) = 0.002% QG2 VAL 73 - QD1 LEU 90 9.72 +/- 2.49 0.135% * 0.2256% (0.08 0.02 0.02) = 0.001% QG2 VAL 105 - QD1 LEU 17 8.28 +/- 1.99 0.090% * 0.3243% (0.12 0.02 0.02) = 0.001% QD1 LEU 67 - QD1 LEU 17 8.55 +/- 1.76 0.084% * 0.3014% (0.11 0.02 0.02) = 0.001% HG13 ILE 68 - QD1 LEU 90 11.73 +/- 2.50 0.016% * 0.6778% (0.25 0.02 0.02) = 0.000% QD1 LEU 67 - QD1 LEU 90 11.73 +/- 2.42 0.014% * 0.7278% (0.26 0.02 0.02) = 0.000% QG1 VAL 40 - QD1 LEU 90 19.00 +/- 4.52 0.019% * 0.4594% (0.17 0.02 0.02) = 0.000% QG2 VAL 47 - QD1 LEU 17 9.88 +/- 1.81 0.039% * 0.2038% (0.07 0.02 0.02) = 0.000% QG1 VAL 80 - QD1 LEU 17 9.61 +/- 1.69 0.023% * 0.3102% (0.11 0.02 0.02) = 0.000% QD1 ILE 100 - QD1 LEU 17 9.08 +/- 1.60 0.036% * 0.1970% (0.07 0.02 0.02) = 0.000% HG LEU 74 - QD1 LEU 90 11.44 +/- 2.07 0.011% * 0.4455% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 78 - QD1 LEU 17 11.18 +/- 2.97 0.015% * 0.2807% (0.10 0.02 0.02) = 0.000% QG2 VAL 99 - QD1 LEU 17 7.93 +/- 0.72 0.049% * 0.0838% (0.03 0.02 1.86) = 0.000% QG1 VAL 47 - QD1 LEU 90 14.51 +/- 3.37 0.003% * 0.7677% (0.28 0.02 0.02) = 0.000% QG2 VAL 47 - QD1 LEU 90 14.36 +/- 3.68 0.004% * 0.4922% (0.18 0.02 0.02) = 0.000% QD1 ILE 100 - QD1 LEU 90 16.68 +/- 2.65 0.003% * 0.4756% (0.17 0.02 0.02) = 0.000% QG2 VAL 99 - QD1 LEU 90 14.86 +/- 2.70 0.003% * 0.2024% (0.07 0.02 0.02) = 0.000% QG1 VAL 40 - QD1 LEU 17 14.67 +/- 2.72 0.002% * 0.1903% (0.07 0.02 0.02) = 0.000% QG2 VAL 87 - QD1 LEU 17 14.79 +/- 2.22 0.001% * 0.2915% (0.11 0.02 0.02) = 0.000% QG1 VAL 122 - QD1 LEU 90 35.69 +/- 8.33 0.000% * 0.6498% (0.24 0.02 0.02) = 0.000% QG2 VAL 122 - QD1 LEU 90 35.51 +/- 8.79 0.000% * 0.2505% (0.09 0.02 0.02) = 0.000% QG2 VAL 125 - QD1 LEU 90 39.52 +/-10.18 0.000% * 0.4922% (0.18 0.02 0.02) = 0.000% QG1 VAL 122 - QD1 LEU 17 32.82 +/- 6.56 0.000% * 0.2691% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 120 - QD1 LEU 90 39.43 +/- 9.43 0.000% * 0.2256% (0.08 0.02 0.02) = 0.000% QG2 VAL 125 - QD1 LEU 17 37.03 +/- 8.15 0.000% * 0.2038% (0.07 0.02 0.02) = 0.000% QG2 VAL 122 - QD1 LEU 17 32.67 +/- 6.55 0.000% * 0.1037% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 120 - QD1 LEU 17 35.86 +/- 7.50 0.000% * 0.0934% (0.03 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 1 structures by 0.06 A, kept. Peak 3351 (0.93, 0.93, 24.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3352 (4.99, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3353 (8.81, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3354 (8.81, 3.54, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3355 (7.32, 3.43, 65.81 ppm): 16 chemical-shift based assignments, quality = 0.0349, support = 5.61, residual support = 93.0: O HN ILE 48 - HA ILE 48 2.80 +/- 0.06 90.371% * 28.6225% (0.03 5.77 97.30) = 95.181% kept HN VAL 47 - HA ILE 48 5.29 +/- 0.13 2.014% * 62.0569% (0.14 2.56 8.63) = 4.599% kept HZ2 TRP 51 - HB2 SER 69 11.67 +/- 3.97 5.605% * 0.8330% (0.25 0.02 0.02) = 0.172% HE21 GLN 16 - HB2 SER 69 9.35 +/- 2.04 0.415% * 0.9823% (0.29 0.02 0.25) = 0.015% HN VAL 47 - HB2 SER 69 12.69 +/- 4.03 0.262% * 1.0040% (0.30 0.02 0.02) = 0.010% QE PHE 34 - HB2 SER 69 13.15 +/- 4.46 0.159% * 0.8330% (0.25 0.02 0.02) = 0.005% HZ PHE 34 - HB2 SER 69 14.27 +/- 5.10 0.146% * 0.8330% (0.25 0.02 0.02) = 0.004% HZ2 TRP 51 - HA ILE 48 11.24 +/- 3.26 0.261% * 0.4015% (0.12 0.02 0.30) = 0.004% HE21 GLN 16 - HA ILE 48 10.22 +/- 2.31 0.205% * 0.4735% (0.14 0.02 0.02) = 0.004% HN ILE 48 - HB2 SER 69 11.34 +/- 3.32 0.357% * 0.2059% (0.06 0.02 0.02) = 0.003% QD PHE 34 - HB2 SER 69 14.45 +/- 4.43 0.046% * 1.0311% (0.31 0.02 0.02) = 0.002% HN ARG+ 84 - HB2 SER 69 15.57 +/- 4.14 0.032% * 0.9603% (0.29 0.02 0.02) = 0.001% QE PHE 34 - HA ILE 48 10.94 +/- 1.97 0.059% * 0.4015% (0.12 0.02 0.02) = 0.001% HZ PHE 34 - HA ILE 48 12.14 +/- 2.53 0.042% * 0.4015% (0.12 0.02 0.02) = 0.001% QD PHE 34 - HA ILE 48 11.83 +/- 1.64 0.025% * 0.4970% (0.15 0.02 0.02) = 0.000% HN ARG+ 84 - HA ILE 48 19.92 +/- 4.01 0.002% * 0.4629% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3356 (3.43, 3.43, 65.81 ppm): 2 diagonal assignments: HB2 SER 69 - HB2 SER 69 (0.30) kept HA ILE 48 - HA ILE 48 (0.03) kept Peak 3357 (8.75, 3.44, 66.51 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 4.11, residual support = 37.7: O HN VAL 62 - HA VAL 62 2.79 +/- 0.10 99.357% * 98.8219% (0.87 4.11 37.74) = 99.998% kept HN GLU- 56 - HA VAL 62 8.72 +/- 2.60 0.595% * 0.3472% (0.62 0.02 0.02) = 0.002% HN THR 95 - HA VAL 62 14.16 +/- 3.05 0.042% * 0.0726% (0.13 0.02 0.02) = 0.000% HN PHE 34 - HA VAL 62 17.28 +/- 3.49 0.004% * 0.3897% (0.70 0.02 0.02) = 0.000% HN ILE 101 - HA VAL 62 18.08 +/- 3.26 0.003% * 0.3686% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3358 (0.56, 1.63, 27.60 ppm): 6 chemical-shift based assignments, quality = 0.711, support = 3.14, residual support = 30.4: O T QD1 ILE 101 - HG12 ILE 101 2.14 +/- 0.02 22.986% * 96.0165% (0.77 10.00 3.18 30.37) = 89.448% kept O HG13 ILE 101 - HG12 ILE 101 1.75 +/- 0.00 77.013% * 3.3807% (0.19 1.00 2.80 30.37) = 10.552% kept T QD1 ILE 101 - HG3 ARG+ 84 12.86 +/- 1.69 0.001% * 0.5618% (0.45 10.00 0.02 0.02) = 0.000% HG13 ILE 101 - HG3 ARG+ 84 15.93 +/- 2.28 0.000% * 0.0141% (0.11 1.00 0.02 0.02) = 0.000% QD1 LEU 23 - HG12 ILE 101 18.76 +/- 2.67 0.000% * 0.0170% (0.14 1.00 0.02 0.02) = 0.000% QD1 LEU 23 - HG3 ARG+ 84 24.30 +/- 5.41 0.000% * 0.0099% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1480 with diagonal assignment : 334 without assignment possibility : 441 with one assignment possibility : 13 with multiple assignment possibilities : 692 with given assignment possibilities : 0 with unique volume contribution : 243 with multiple volume contributions : 462 eliminated by violation filter : 130 Peaks: selected : 1480 without assignment : 593 with assignment : 887 with unique assignment : 481 with multiple assignment : 406 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 : 887 Atoms with eliminated volume contribution > 2.5: HA GLU- 18 2.9 QD2 LEU 23 4.0 QB ALA 33 6.4 QG2 THR 39 5.3 QD1 LEU 43 5.0 HA LYS+ 44 7.0 QG1 VAL 47 2.9 QD1 ILE 48 3.0 HD3 PRO 52 32.6 HA1 GLY 58 3.6 HB THR 61 3.1 QG2 VAL 62 3.9 HG2 LYS+ 66 5.0 HA VAL 73 4.2 HG LEU 74 8.2 HA SER 88 3.0 HB2 SER 88 3.9 HA LEU 90 3.0 QG2 ILE 101 4.3 QG2 VAL 105 2.6 QG2 THR 106 3.2 HG3 LYS+ 108 5.5 Peak 2 (7.92, 7.88, 143.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3 (4.80, 7.84, 143.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4 (4.79, 7.77, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 5 (4.81, 7.66, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 6 (4.79, 7.41, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 7 (4.80, 7.34, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 8 (4.80, 7.20, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 9 (4.81, 7.15, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 10 (4.81, 7.08, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 11 (4.81, 7.03, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 12 (4.80, 6.94, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (4.80, 6.89, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 14 (4.80, 6.82, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 15 (4.79, 6.75, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 16 (4.80, 6.71, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 17 (4.79, 6.65, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 18 (4.81, 6.61, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 19 (4.81, 6.52, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (4.81, 6.40, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (4.81, 6.32, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 22 (4.81, 6.24, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 23 (4.81, 6.18, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 24 (4.80, 6.01, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 25 (4.80, 5.96, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 26 (4.81, 5.83, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 27 (4.81, 5.79, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (4.81, 5.73, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (4.81, 5.65, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 30 (4.81, 5.52, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (4.81, 5.47, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 32 (4.81, 5.39, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (4.81, 5.32, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (4.81, 5.12, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (4.74, 13.02, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (4.75, 12.95, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (4.75, 12.89, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (4.76, 12.72, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 39 (4.68, 5.69, 143.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (4.62, 5.13, 143.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 41 (-0.72, 5.12, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 42 (-0.77, 5.16, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 43 (2.98, 13.02, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 44 (2.98, 12.94, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 45 (2.97, 12.84, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 46 (2.98, 12.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 47 (2.98, 12.58, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 48 (2.98, 12.49, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 49 (2.98, 12.37, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 50 (2.98, 12.26, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 51 (2.97, 12.11, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 52 (2.98, 12.06, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 53 (2.98, 12.00, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 54 (2.99, 11.73, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (2.98, 11.67, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 56 (2.98, 11.56, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (2.99, 10.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 58 (2.99, 10.04, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 59 (2.99, 9.53, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 60 (2.99, 7.66, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (2.98, 6.93, 141.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 62 (2.98, 6.87, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 63 (2.98, 6.79, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 64 (2.99, 6.68, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (2.98, 6.61, 141.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (2.98, 6.53, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (2.98, 6.46, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 68 (2.99, 6.40, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 69 (2.98, 6.29, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 70 (2.99, 6.20, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 71 (2.99, 6.08, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 72 (2.98, 6.01, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 73 (2.98, 5.93, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 74 (2.98, 5.87, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (2.98, 5.81, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (2.98, 5.70, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (2.98, 5.63, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (2.98, 5.53, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (2.98, 5.50, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 80 (2.98, 5.42, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (2.98, 5.36, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (2.98, 5.29, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (2.98, 5.24, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 84 (2.98, 5.21, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 85 (2.98, 5.12, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 86 (2.97, 12.33, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 87 (7.92, 7.88, 140.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (0.71, 7.67, 138.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (3.44, 7.05, 133.69 ppm): 9 chemical-shift based assignments, quality = 0.747, support = 0.02, residual support = 0.02: HA VAL 80 - QD TYR 83 5.60 +/- 2.29 53.558% * 4.0114% (0.55 1.00 0.02 0.02) = 37.835% kept HB THR 79 - QD TYR 83 6.81 +/- 0.99 27.730% * 6.5406% (0.89 1.00 0.02 0.02) = 31.941% kept T HD3 PRO 52 - QD TYR 83 10.12 +/- 1.71 1.688% * 67.3289% (0.92 10.00 0.02 0.02) = 20.013% kept HB2 SER 69 - QD TYR 83 10.83 +/- 3.81 7.143% * 6.3544% (0.86 1.00 0.02 0.02) = 7.993% kept HA1 GLY 71 - QD TYR 83 10.57 +/- 3.68 9.513% * 1.2409% (0.17 1.00 0.02 0.02) = 2.079% kept HA ILE 48 - QD TYR 83 14.75 +/- 3.66 0.286% * 1.3405% (0.18 1.00 0.02 0.02) = 0.067% HA VAL 62 - QD TYR 83 17.39 +/- 3.47 0.048% * 6.9451% (0.95 1.00 0.02 0.02) = 0.059% HA THR 39 - QD TYR 83 24.89 +/- 3.26 0.008% * 5.1450% (0.70 1.00 0.02 0.02) = 0.008% HD3 PRO 31 - QD TYR 83 20.22 +/- 3.83 0.027% * 1.0932% (0.15 1.00 0.02 0.02) = 0.005% Distance limit 4.76 A violated in 8 structures by 0.48 A, eliminated. Peak unassigned. Peak 259 (7.68, 7.05, 133.65 ppm): 2 chemical-shift based assignments, quality = 0.717, support = 4.49, residual support = 30.1: * HN TYR 83 - QD TYR 83 3.03 +/- 0.91 99.854% * 99.6609% (0.72 4.49 30.08) = 100.000% kept HE21 GLN 16 - QD TYR 83 10.55 +/- 1.87 0.146% * 0.3391% (0.55 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 272 (4.67, 7.06, 133.71 ppm): 8 chemical-shift based assignments, quality = 0.927, support = 4.36, residual support = 30.1: * HA TYR 83 - QD TYR 83 3.04 +/- 0.50 98.833% * 97.5047% (0.93 1.00 4.36 30.08) = 99.995% kept HA GLN 16 - QD TYR 83 12.00 +/- 3.43 0.906% * 0.2715% (0.56 1.00 0.02 0.02) = 0.003% T HD3 PRO 52 - QD TYR 83 10.12 +/- 1.71 0.232% * 0.8391% (0.17 10.00 0.02 0.02) = 0.002% HA LYS+ 20 - QD TYR 83 16.63 +/- 3.91 0.021% * 0.1382% (0.29 1.00 0.02 0.02) = 0.000% HA THR 61 - QD TYR 83 18.41 +/- 3.10 0.007% * 0.3075% (0.64 1.00 0.02 0.02) = 0.000% HA ASP- 36 - QD TYR 83 25.10 +/- 3.20 0.001% * 0.3075% (0.64 1.00 0.02 0.02) = 0.000% HA ASN 119 - QD TYR 83 35.43 +/- 6.98 0.000% * 0.3421% (0.71 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - QD TYR 83 37.44 +/- 7.76 0.000% * 0.2896% (0.60 1.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 273 (3.35, 7.06, 133.69 ppm): 2 chemical-shift based assignments, quality = 0.836, support = 3.46, residual support = 30.1: O T HB3 TYR 83 - QD TYR 83 2.50 +/- 0.17 99.952% * 98.8864% (0.84 10.00 3.46 30.08) = 99.999% kept T HD3 PRO 52 - QD TYR 83 10.12 +/- 1.71 0.048% * 1.1136% (0.94 10.00 0.02 0.02) = 0.001% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 274 (7.33, 7.32, 133.43 ppm): 1 diagonal assignment: * QD PHE 34 - QD PHE 34 (0.75) kept Peak 280 (7.05, 7.05, 133.60 ppm): 1 diagonal assignment: * QD TYR 83 - QD TYR 83 (0.94) kept Peak 286 (3.16, 7.32, 133.39 ppm): 7 chemical-shift based assignments, quality = 0.854, support = 3.9, residual support = 39.9: O T HB3 PHE 34 - QD PHE 34 2.42 +/- 0.16 91.850% * 88.7298% (0.86 10.00 3.94 40.23) = 99.078% kept HD3 PRO 35 - QD PHE 34 4.02 +/- 0.56 7.706% * 9.8344% (0.89 1.00 2.14 0.37) = 0.921% HB3 HIS+ 98 - QD PHE 34 16.58 +/- 6.07 0.435% * 0.0498% (0.48 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QD PHE 34 13.49 +/- 1.34 0.004% * 1.0227% (0.99 10.00 0.02 0.02) = 0.000% T HA1 GLY 58 - QD PHE 34 16.20 +/- 3.03 0.002% * 0.2273% (0.22 10.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - QD PHE 34 15.98 +/- 2.82 0.002% * 0.0782% (0.76 1.00 0.02 0.02) = 0.000% HD3 ARG+ 84 - QD PHE 34 23.74 +/- 2.51 0.000% * 0.0579% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 288 (2.61, 7.32, 133.37 ppm): 7 chemical-shift based assignments, quality = 0.743, support = 3.96, residual support = 40.2: * O T HB2 PHE 34 - QD PHE 34 2.46 +/- 0.13 99.760% * 97.4188% (0.74 10.00 3.96 40.23) = 100.000% kept HB3 ASP- 36 - QD PHE 34 7.61 +/- 1.10 0.217% * 0.0826% (0.63 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QD PHE 34 13.49 +/- 1.34 0.005% * 0.9994% (0.76 10.00 0.02 0.02) = 0.000% T HA1 GLY 58 - QD PHE 34 16.20 +/- 3.03 0.002% * 1.2649% (0.97 10.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - QD PHE 34 12.05 +/- 1.89 0.014% * 0.1065% (0.81 1.00 0.02 0.12) = 0.000% HB2 ASP- 25 - QD PHE 34 15.03 +/- 2.03 0.003% * 0.1106% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 82 - QD PHE 34 22.01 +/- 3.16 0.000% * 0.0173% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 289 (1.57, 7.32, 133.45 ppm): 12 chemical-shift based assignments, quality = 0.583, support = 3.04, residual support = 15.4: T HB3 LYS+ 32 - QD PHE 34 4.52 +/- 1.02 48.208% * 32.6794% (0.55 10.00 3.25 16.30) = 63.597% kept T HB ILE 19 - QD PHE 34 6.55 +/- 1.11 9.639% * 57.2110% (0.96 10.00 2.61 12.11) = 22.261% kept T HD3 LYS+ 32 - QD PHE 34 4.62 +/- 1.00 39.321% * 8.9062% (0.15 10.00 2.75 16.30) = 14.137% kept HB2 PRO 31 - QD PHE 34 8.32 +/- 0.61 1.291% * 0.0546% (0.92 1.00 0.02 0.02) = 0.003% HG13 ILE 29 - QD PHE 34 9.91 +/- 1.50 1.227% * 0.0259% (0.43 1.00 0.02 0.02) = 0.001% T HD3 LYS+ 60 - QD PHE 34 18.19 +/- 3.78 0.019% * 0.5460% (0.92 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - QD PHE 34 13.49 +/- 1.34 0.069% * 0.0836% (0.14 10.00 0.02 0.02) = 0.000% T HB3 LEU 90 - QD PHE 34 20.56 +/- 4.18 0.017% * 0.3268% (0.55 10.00 0.02 0.02) = 0.000% HG LEU 17 - QD PHE 34 13.33 +/- 1.62 0.094% * 0.0566% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 24 - QD PHE 34 13.79 +/- 1.80 0.076% * 0.0197% (0.33 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - QD PHE 34 18.26 +/- 3.37 0.014% * 0.0576% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - QD PHE 34 21.00 +/- 5.34 0.024% * 0.0327% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.05 A, kept. Peak 290 (1.41, 7.32, 133.40 ppm): 11 chemical-shift based assignments, quality = 0.948, support = 0.703, residual support = 1.37: T QG2 THR 38 - QD PHE 34 4.95 +/- 0.51 54.162% * 77.6798% (0.96 10.00 0.69 1.44) = 92.734% kept QB ALA 42 - QD PHE 34 6.50 +/- 1.69 21.424% * 11.4158% (0.92 1.00 1.06 0.56) = 5.391% kept HD3 LYS+ 44 - QD PHE 34 9.20 +/- 2.09 6.705% * 7.3202% (0.89 1.00 0.70 0.02) = 1.082% kept QB ALA 37 - QD PHE 34 7.20 +/- 1.56 12.834% * 2.7597% (0.96 1.00 0.24 0.02) = 0.781% HG3 LYS+ 55 - QD PHE 34 16.83 +/- 3.81 2.632% * 0.1323% (0.56 1.00 0.02 0.02) = 0.008% HD3 LYS+ 20 - QD PHE 34 11.09 +/- 2.09 1.637% * 0.1048% (0.45 1.00 0.02 0.12) = 0.004% HB3 LYS+ 60 - QD PHE 34 17.95 +/- 3.40 0.401% * 0.0797% (0.34 1.00 0.02 0.02) = 0.001% HG LEU 74 - QD PHE 34 14.47 +/- 1.22 0.098% * 0.0913% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - QD PHE 34 23.62 +/- 6.54 0.039% * 0.2096% (0.89 1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD PHE 34 29.53 +/- 9.52 0.043% * 0.1418% (0.60 1.00 0.02 0.02) = 0.000% HG LEU 90 - QD PHE 34 20.95 +/- 4.17 0.026% * 0.0650% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 3 structures by 0.24 A, kept. Peak 291 (0.69, 7.32, 133.42 ppm): 9 chemical-shift based assignments, quality = 0.963, support = 0.0199, residual support = 11.0: QD1 ILE 19 - QD PHE 34 5.41 +/- 0.87 68.484% * 15.8962% (1.00 0.02 12.11) = 73.327% kept HG12 ILE 19 - QD PHE 34 7.10 +/- 0.94 16.527% * 15.5814% (0.98 0.02 12.11) = 17.345% kept HG LEU 67 - QD PHE 34 14.11 +/- 4.93 5.299% * 11.5430% (0.73 0.02 0.02) = 4.120% kept QG1 VAL 62 - QD PHE 34 11.42 +/- 3.04 3.170% * 8.9997% (0.57 0.02 0.02) = 1.922% kept QG2 VAL 94 - QD PHE 34 11.88 +/- 2.39 1.489% * 15.7555% (0.99 0.02 0.02) = 1.580% kept QG2 ILE 48 - QD PHE 34 9.61 +/- 1.63 4.075% * 4.4197% (0.28 0.02 0.02) = 1.213% kept QG2 ILE 101 - QD PHE 34 13.25 +/- 1.98 0.630% * 5.9660% (0.38 0.02 0.02) = 0.253% HG2 PRO 59 - QD PHE 34 17.55 +/- 4.35 0.195% * 10.9192% (0.69 0.02 0.02) = 0.143% HB2 LEU 9 - QD PHE 34 20.63 +/- 5.32 0.131% * 10.9192% (0.69 0.02 0.02) = 0.097% Distance limit 4.47 A violated in 14 structures by 0.67 A, eliminated. Peak unassigned. Peak 295 (8.92, 6.88, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.284, support = 3.84, residual support = 21.5: * HN PHE 21 - QD PHE 21 3.08 +/- 0.74 70.255% * 68.7437% (0.31 3.98 24.68) = 84.371% kept HN ARG+ 22 - QD PHE 21 3.91 +/- 0.63 29.709% * 30.1117% (0.17 3.07 4.12) = 15.628% kept HN GLN 102 - QD PHE 21 16.36 +/- 3.52 0.009% * 0.8956% (0.79 0.02 0.02) = 0.000% HN THR 96 - QD PHE 21 14.38 +/- 4.35 0.026% * 0.2490% (0.22 0.02 0.02) = 0.000% Distance limit 5.02 A violated in 0 structures by 0.00 A, kept. Peak 297 (7.02, 6.88, 131.81 ppm): 2 chemical-shift based assignments, quality = 0.441, support = 2.81, residual support = 24.7: O QE PHE 21 - QD PHE 21 2.23 +/- 0.00 99.997% * 99.5286% (0.44 2.81 24.68) = 100.000% kept HE21 GLN 16 - QD PHE 21 13.18 +/- 1.53 0.003% * 0.4714% (0.29 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 298 (6.89, 6.88, 131.83 ppm): 1 diagonal assignment: * QD PHE 21 - QD PHE 21 (0.98) kept Peak 299 (2.96, 6.88, 131.80 ppm): 10 chemical-shift based assignments, quality = 0.645, support = 1.94, residual support = 24.7: O HB2 PHE 21 - QD PHE 21 2.44 +/- 0.18 97.099% * 84.1418% (0.65 1.00 1.94 24.68) = 99.992% kept HE3 LYS+ 55 - QD PHE 21 19.77 +/- 4.40 2.828% * 0.1952% (0.15 1.00 0.02 0.02) = 0.007% T HD3 PRO 52 - QD PHE 21 14.09 +/- 1.34 0.003% * 12.2227% (0.91 10.00 0.02 0.02) = 0.000% HG3 GLU- 18 - QD PHE 21 9.99 +/- 1.44 0.043% * 0.6159% (0.46 1.00 0.02 0.02) = 0.000% HE2 LYS+ 66 - QD PHE 21 16.65 +/- 3.93 0.015% * 0.7164% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QD PHE 21 19.24 +/- 3.32 0.002% * 0.7147% (0.53 1.00 0.02 0.02) = 0.000% HE3 LYS+ 110 - QD PHE 21 24.24 +/- 8.23 0.007% * 0.1712% (0.13 1.00 0.02 0.02) = 0.000% HB3 ASN 76 - QD PHE 21 19.93 +/- 2.76 0.001% * 0.3155% (0.23 1.00 0.02 0.02) = 0.000% HE3 LYS+ 113 - QD PHE 21 28.65 +/- 8.53 0.000% * 0.4749% (0.35 1.00 0.02 0.02) = 0.000% HE2 LYS+ 117 - QD PHE 21 35.84 +/-11.62 0.000% * 0.4316% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 300 (2.76, 6.88, 131.84 ppm): 9 chemical-shift based assignments, quality = 0.448, support = 2.45, residual support = 24.7: O HB3 PHE 21 - QD PHE 21 2.54 +/- 0.16 99.615% * 79.0725% (0.45 1.00 2.45 24.68) = 99.994% kept HE3 LYS+ 20 - QD PHE 21 7.54 +/- 1.25 0.346% * 0.9905% (0.69 1.00 0.02 15.66) = 0.004% T HD3 PRO 52 - QD PHE 21 14.09 +/- 1.34 0.005% * 12.6190% (0.88 10.00 0.02 0.02) = 0.001% HB3 ASN 15 - QD PHE 21 12.27 +/- 2.91 0.025% * 1.1020% (0.76 1.00 0.02 0.02) = 0.000% HA1 GLY 58 - QD PHE 21 19.24 +/- 3.32 0.002% * 1.3450% (0.93 1.00 0.02 0.02) = 0.000% HB3 ASN 57 - QD PHE 21 21.38 +/- 4.87 0.005% * 0.2854% (0.20 1.00 0.02 0.02) = 0.000% HB2 HIS+ 5 - QD PHE 21 23.37 +/- 6.49 0.001% * 1.3311% (0.92 1.00 0.02 0.02) = 0.000% T HB2 ASN 119 - QD PHE 21 37.60 +/-11.52 0.000% * 2.8537% (0.20 10.00 0.02 0.02) = 0.000% HB3 ASP- 115 - QD PHE 21 31.50 +/- 9.52 0.000% * 0.4009% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 301 (1.94, 6.89, 131.81 ppm): 16 chemical-shift based assignments, quality = 0.789, support = 2.74, residual support = 17.2: T HB ILE 29 - QD PHE 21 4.81 +/- 0.86 57.174% * 98.3514% (0.79 10.00 2.75 17.23) = 99.797% kept HB2 LEU 23 - QD PHE 21 5.48 +/- 1.64 32.012% * 0.3255% (0.52 1.00 0.10 0.02) = 0.185% HB3 LYS+ 55 - QD PHE 21 18.60 +/- 4.28 4.920% * 0.1026% (0.83 1.00 0.02 0.02) = 0.009% HG3 PRO 31 - QD PHE 21 9.93 +/- 2.21 4.761% * 0.0939% (0.75 1.00 0.02 0.02) = 0.008% T HD3 PRO 52 - QD PHE 21 14.09 +/- 1.34 0.109% * 0.3875% (0.31 10.00 0.02 0.02) = 0.001% HB3 PRO 35 - QD PHE 21 12.76 +/- 2.19 0.224% * 0.0795% (0.64 1.00 0.02 0.02) = 0.000% HB3 GLU- 109 - QD PHE 21 22.08 +/- 6.98 0.217% * 0.0379% (0.30 1.00 0.02 0.02) = 0.000% HB VAL 13 - QD PHE 21 13.58 +/- 2.37 0.138% * 0.0505% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 102 - QD PHE 21 17.49 +/- 4.55 0.302% * 0.0190% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - QD PHE 21 17.76 +/- 2.80 0.041% * 0.1185% (0.95 1.00 0.02 0.02) = 0.000% HG2 PRO 112 - QD PHE 21 26.38 +/- 8.71 0.032% * 0.1226% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD PHE 21 19.63 +/- 3.91 0.038% * 0.0342% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLU- 56 - QD PHE 21 19.44 +/- 3.64 0.021% * 0.0598% (0.48 1.00 0.02 0.02) = 0.000% HB2 PRO 116 - QD PHE 21 32.21 +/-10.11 0.004% * 0.1204% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 116 - QD PHE 21 31.02 +/- 9.92 0.005% * 0.0551% (0.44 1.00 0.02 0.02) = 0.000% HB VAL 122 - QD PHE 21 44.39 +/-12.79 0.000% * 0.0419% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 7 structures by 0.34 A, kept. Peak 302 (1.66, 6.88, 131.76 ppm): 12 chemical-shift based assignments, quality = 0.624, support = 0.0195, residual support = 3.3: HB3 ARG+ 22 - QD PHE 21 5.42 +/- 0.75 80.000% * 6.8224% (0.64 1.00 0.02 4.12) = 80.127% kept HB3 MET 97 - QD PHE 21 14.08 +/- 5.26 7.590% * 7.5903% (0.71 1.00 0.02 0.02) = 8.458% kept HB3 GLU- 18 - QD PHE 21 9.06 +/- 0.97 4.583% * 6.8224% (0.64 1.00 0.02 0.02) = 4.590% kept HB2 GLU- 18 - QD PHE 21 9.83 +/- 1.08 2.436% * 7.2121% (0.67 1.00 0.02 0.02) = 2.579% kept HD3 LYS+ 55 - QD PHE 21 18.68 +/- 3.87 3.237% * 3.7276% (0.35 1.00 0.02 0.02) = 1.771% kept T HD3 PRO 52 - QD PHE 21 14.09 +/- 1.34 0.266% * 17.7570% (0.17 10.00 0.02 0.02) = 0.693% HB VAL 99 - QD PHE 21 15.49 +/- 3.82 0.983% * 3.7276% (0.35 1.00 0.02 0.02) = 0.538% HD3 LYS+ 66 - QD PHE 21 16.53 +/- 3.40 0.328% * 9.7354% (0.91 1.00 0.02 0.02) = 0.468% HB2 HIS+ 8 - QD PHE 21 19.23 +/- 5.16 0.271% * 9.3953% (0.88 1.00 0.02 0.02) = 0.374% HG2 LYS+ 66 - QD PHE 21 16.27 +/- 3.32 0.283% * 8.9073% (0.83 1.00 0.02 0.02) = 0.371% HG3 ARG+ 84 - QD PHE 21 22.24 +/- 3.57 0.023% * 9.3953% (0.88 1.00 0.02 0.02) = 0.031% HB3 MET 126 - QD PHE 21 53.13 +/-12.74 0.000% * 8.9073% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 7 structures by 0.42 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 303 (0.94, 6.88, 131.84 ppm): 12 chemical-shift based assignments, quality = 0.921, support = 2.18, residual support = 17.2: QG2 ILE 29 - QD PHE 21 4.16 +/- 1.03 65.862% * 43.9067% (0.90 2.09 17.23) = 63.547% kept HG12 ILE 29 - QD PHE 21 5.28 +/- 1.54 31.320% * 52.9276% (0.97 2.34 17.23) = 36.428% kept QD1 LEU 17 - QD PHE 21 10.80 +/- 1.80 1.395% * 0.4439% (0.95 0.02 0.02) = 0.014% QG2 VAL 62 - QD PHE 21 14.75 +/- 3.65 0.650% * 0.4439% (0.95 0.02 0.02) = 0.006% QG1 VAL 105 - QD PHE 21 14.83 +/- 4.31 0.185% * 0.4529% (0.97 0.02 0.02) = 0.002% QG2 VAL 99 - QD PHE 21 13.07 +/- 3.51 0.168% * 0.2284% (0.49 0.02 0.02) = 0.001% QG2 VAL 73 - QD PHE 21 13.20 +/- 2.59 0.151% * 0.2104% (0.45 0.02 0.02) = 0.001% HG12 ILE 68 - QD PHE 21 15.78 +/- 3.09 0.051% * 0.4209% (0.90 0.02 0.02) = 0.000% HG LEU 74 - QD PHE 21 14.59 +/- 1.70 0.059% * 0.3157% (0.67 0.02 0.02) = 0.000% HG3 LYS+ 63 - QD PHE 21 19.90 +/- 3.98 0.023% * 0.3758% (0.80 0.02 0.02) = 0.000% QD1 ILE 100 - QD PHE 21 15.11 +/- 3.73 0.135% * 0.0635% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 120 - QD PHE 21 41.03 +/-12.53 0.001% * 0.2104% (0.45 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.04 A, kept. Peak 306 (7.33, 7.33, 131.44 ppm): 1 diagonal assignment: * QE PHE 34 - QE PHE 34 (1.00) kept Peak 313 (1.58, 7.34, 131.42 ppm): 13 chemical-shift based assignments, quality = 0.749, support = 3.84, residual support = 15.7: T HB3 LYS+ 32 - QE PHE 34 3.91 +/- 1.35 44.580% * 44.3677% (0.90 10.00 4.33 16.30) = 59.175% kept T HD3 LYS+ 32 - QE PHE 34 4.01 +/- 1.09 38.391% * 22.8298% (0.46 10.00 3.24 16.30) = 26.222% kept T HB ILE 19 - QE PHE 34 4.86 +/- 1.25 15.148% * 32.2176% (0.65 10.00 2.93 12.11) = 14.601% kept HB2 PRO 31 - QE PHE 34 7.72 +/- 1.25 1.463% * 0.0433% (0.88 1.00 0.02 0.02) = 0.002% T HD3 PRO 52 - QE PHE 34 12.24 +/- 1.70 0.056% * 0.0698% (0.14 10.00 0.02 0.02) = 0.000% HB3 LEU 17 - QE PHE 34 11.07 +/- 1.69 0.186% * 0.0176% (0.36 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 60 - QE PHE 34 17.59 +/- 3.72 0.008% * 0.2655% (0.54 10.00 0.02 0.02) = 0.000% HG LEU 17 - QE PHE 34 11.95 +/- 1.81 0.071% * 0.0303% (0.62 1.00 0.02 0.02) = 0.000% T HB3 LEU 90 - QE PHE 34 19.61 +/- 4.16 0.020% * 0.0928% (0.19 10.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - QE PHE 34 24.00 +/- 7.91 0.036% * 0.0104% (0.21 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - QE PHE 34 23.88 +/- 7.80 0.030% * 0.0117% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - QE PHE 34 17.72 +/- 3.25 0.007% * 0.0341% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 9 - QE PHE 34 20.11 +/- 4.87 0.005% * 0.0093% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.01 A, kept. Peak 314 (1.40, 7.35, 131.45 ppm): 11 chemical-shift based assignments, quality = 0.607, support = 0.801, residual support = 1.23: T QG2 THR 38 - QE PHE 34 6.07 +/- 0.63 29.703% * 61.5462% (0.62 10.00 0.75 1.44) = 82.038% kept QB ALA 42 - QE PHE 34 7.25 +/- 1.42 15.957% * 10.4309% (0.68 1.00 1.16 0.56) = 7.469% kept HB2 LYS+ 20 - QE PHE 34 8.12 +/- 1.97 10.996% * 5.7081% (0.39 1.00 1.09 0.12) = 2.817% kept QB ALA 37 - QE PHE 34 8.73 +/- 1.68 9.605% * 5.1909% (0.62 1.00 0.63 0.02) = 2.237% kept HD3 LYS+ 20 - QE PHE 34 9.47 +/- 2.14 4.446% * 10.9728% (0.78 1.00 1.06 0.12) = 2.189% kept HD3 LYS+ 44 - QE PHE 34 8.80 +/- 2.63 16.934% * 2.7471% (0.28 1.00 0.75 0.02) = 2.088% kept HB3 LYS+ 20 - QE PHE 34 8.31 +/- 1.95 8.359% * 3.0540% (0.18 1.00 1.28 0.12) = 1.146% kept QG2 THR 39 - QE PHE 34 8.85 +/- 1.43 3.414% * 0.0883% (0.33 1.00 0.02 0.02) = 0.014% HG LEU 74 - QE PHE 34 13.14 +/- 1.66 0.454% * 0.0923% (0.35 1.00 0.02 0.02) = 0.002% HG3 LYS+ 108 - QE PHE 34 22.57 +/- 6.33 0.126% * 0.0733% (0.28 1.00 0.02 0.02) = 0.000% HB2 LYS+ 120 - QE PHE 34 40.23 +/-11.47 0.006% * 0.0963% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 2 structures by 0.19 A, kept. Peak 318 (0.69, 7.34, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.875, support = 2.06, residual support = 12.1: QD1 ILE 19 - QE PHE 34 4.32 +/- 0.81 68.217% * 46.8415% (0.89 1.99 12.11) = 77.101% kept HG12 ILE 19 - QE PHE 34 5.65 +/- 0.95 18.591% * 50.8066% (0.83 2.32 12.11) = 22.791% kept HG LEU 67 - QE PHE 34 13.17 +/- 5.07 6.904% * 0.4242% (0.80 0.02 0.02) = 0.071% QG2 ILE 48 - QE PHE 34 8.92 +/- 1.92 2.578% * 0.2010% (0.38 0.02 0.02) = 0.013% QG2 VAL 94 - QE PHE 34 10.79 +/- 2.64 1.080% * 0.4514% (0.85 0.02 0.02) = 0.012% QG1 VAL 62 - QE PHE 34 11.01 +/- 3.07 2.240% * 0.2010% (0.38 0.02 0.02) = 0.011% QG2 ILE 101 - QE PHE 34 12.17 +/- 1.98 0.291% * 0.2573% (0.49 0.02 0.02) = 0.002% HG2 PRO 59 - QE PHE 34 16.77 +/- 4.55 0.069% * 0.4085% (0.77 0.02 0.02) = 0.001% HB2 LEU 9 - QE PHE 34 19.72 +/- 4.87 0.030% * 0.4085% (0.77 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.03 A, kept. Peak 320 (7.34, 7.04, 130.49 ppm): 9 chemical-shift based assignments, quality = 0.668, support = 1.22, residual support = 0.198: QE PHE 34 - QE PHE 21 5.06 +/- 1.54 49.084% * 78.4217% (0.71 1.30 0.20) = 90.066% kept QD PHE 34 - QE PHE 21 5.97 +/- 1.69 24.389% * 16.1400% (0.32 0.59 0.20) = 9.210% kept HZ PHE 34 - QE PHE 21 5.99 +/- 1.80 23.413% * 1.2104% (0.71 0.02 0.20) = 0.663% HE21 GLN 16 - QE PHE 21 13.24 +/- 2.08 0.791% * 1.4002% (0.82 0.02 0.02) = 0.026% HZ2 TRP 51 - QE PHE 21 15.52 +/- 3.34 0.690% * 1.2104% (0.71 0.02 0.02) = 0.020% HE ARG+ 53 - QE PHE 21 15.92 +/- 3.32 0.782% * 0.3613% (0.21 0.02 0.02) = 0.007% HN VAL 47 - QE PHE 21 12.79 +/- 3.10 0.619% * 0.4473% (0.26 0.02 0.02) = 0.006% HE22 GLN 102 - QE PHE 21 18.42 +/- 4.02 0.165% * 0.4473% (0.26 0.02 0.02) = 0.002% HN ARG+ 84 - QE PHE 21 22.04 +/- 4.13 0.067% * 0.3613% (0.21 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 10 structures by 0.52 A, eliminated. Peak unassigned. Peak 321 (7.05, 7.04, 130.39 ppm): 1 diagonal assignment: * QE PHE 21 - QE PHE 21 (0.94) kept Peak 322 (0.92, 7.04, 130.39 ppm): 18 chemical-shift based assignments, quality = 0.446, support = 0.0197, residual support = 12.0: QG2 ILE 29 - QE PHE 21 5.64 +/- 1.22 55.045% * 3.6224% (0.33 0.02 17.23) = 45.728% kept HG12 ILE 29 - QE PHE 21 6.96 +/- 1.65 21.645% * 4.7611% (0.44 0.02 17.23) = 23.634% kept QD1 LEU 17 - QE PHE 21 10.91 +/- 2.20 5.452% * 8.5034% (0.78 0.02 0.02) = 10.631% kept QD1 LEU 67 - QE PHE 21 13.02 +/- 4.62 5.961% * 3.9856% (0.37 0.02 0.02) = 5.449% kept QG2 VAL 99 - QE PHE 21 13.09 +/- 3.88 1.505% * 10.4092% (0.96 0.02 0.02) = 3.593% kept QG2 VAL 62 - QE PHE 21 14.37 +/- 3.68 2.287% * 4.3658% (0.40 0.02 0.02) = 2.290% kept QG1 VAL 47 - QE PHE 21 10.85 +/- 2.73 2.613% * 3.2777% (0.30 0.02 0.02) = 1.964% kept QG2 VAL 73 - QE PHE 21 13.30 +/- 2.96 0.835% * 10.2486% (0.95 0.02 0.02) = 1.961% kept QG1 VAL 105 - QE PHE 21 15.05 +/- 4.09 0.995% * 8.1157% (0.75 0.02 0.02) = 1.851% kept QG2 VAL 105 - QE PHE 21 15.26 +/- 4.80 2.158% * 2.9526% (0.27 0.02 0.02) = 1.461% kept HG13 ILE 68 - QE PHE 21 14.85 +/- 3.44 0.380% * 4.7611% (0.44 0.02 0.02) = 0.414% HG LEU 74 - QE PHE 21 14.61 +/- 2.17 0.257% * 6.6863% (0.62 0.02 0.02) = 0.394% QD1 ILE 100 - QE PHE 21 15.36 +/- 3.80 0.416% * 2.6646% (0.25 0.02 0.02) = 0.254% HG12 ILE 68 - QE PHE 21 15.66 +/- 3.60 0.267% * 3.6224% (0.33 0.02 0.02) = 0.221% HG3 LYS+ 63 - QE PHE 21 19.33 +/- 4.23 0.103% * 2.6480% (0.24 0.02 0.02) = 0.063% HG2 LYS+ 78 - QE PHE 21 22.99 +/- 4.93 0.042% * 4.7611% (0.44 0.02 0.02) = 0.046% QG2 VAL 87 - QE PHE 21 21.96 +/- 3.78 0.038% * 4.3658% (0.40 0.02 0.02) = 0.038% HD3 LYS+ 120 - QE PHE 21 41.55 +/-12.89 0.003% * 10.2486% (0.95 0.02 0.02) = 0.007% Distance limit 4.84 A violated in 4 structures by 0.29 A, kept. Peak 323 (6.89, 7.04, 130.37 ppm): 3 chemical-shift based assignments, quality = 0.975, support = 2.81, residual support = 24.7: O QD PHE 21 - QE PHE 21 2.23 +/- 0.00 99.953% * 98.7468% (0.97 2.81 24.68) = 100.000% kept HD22 ASN 15 - QE PHE 21 12.70 +/- 3.77 0.047% * 0.6162% (0.85 0.02 0.02) = 0.000% HD21 ASN 119 - QE PHE 21 38.38 +/-11.78 0.000% * 0.6370% (0.88 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 324 (7.29, 7.27, 129.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 326 (6.87, 6.85, 129.44 ppm): 1 diagonal assignment: * HZ PHE 21 - HZ PHE 21 (0.78) kept Peak 328 (7.34, 7.33, 128.64 ppm): 1 diagonal assignment: * HZ PHE 34 - HZ PHE 34 (0.94) kept Peak 332 (1.59, 7.33, 128.62 ppm): 12 chemical-shift based assignments, quality = 0.819, support = 2.9, residual support = 15.9: T HB3 LYS+ 32 - HZ PHE 34 5.16 +/- 1.64 37.686% * 45.4425% (0.93 10.00 3.47 16.30) = 49.968% kept T HD3 LYS+ 32 - HZ PHE 34 5.13 +/- 1.34 34.626% * 39.3306% (0.81 10.00 2.45 16.30) = 39.736% kept T HB ILE 19 - HZ PHE 34 5.82 +/- 1.64 23.703% * 14.8810% (0.33 10.00 1.85 12.11) = 10.292% kept HB2 PRO 31 - HZ PHE 34 9.13 +/- 2.02 2.879% * 0.0286% (0.58 1.00 0.02 0.02) = 0.002% HB3 LEU 17 - HZ PHE 34 11.98 +/- 2.28 0.605% * 0.0342% (0.70 1.00 0.02 0.02) = 0.001% T HD3 PRO 52 - HZ PHE 34 13.30 +/- 2.36 0.229% * 0.0715% (0.15 10.00 0.02 0.02) = 0.000% HG LEU 17 - HZ PHE 34 13.00 +/- 2.39 0.196% * 0.0145% (0.30 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 60 - HZ PHE 34 19.72 +/- 4.13 0.022% * 0.1174% (0.24 10.00 0.02 0.02) = 0.000% HG3 LYS+ 60 - HZ PHE 34 19.87 +/- 3.66 0.023% * 0.0177% (0.36 1.00 0.02 0.02) = 0.000% HG3 LYS+ 110 - HZ PHE 34 26.62 +/- 8.22 0.014% * 0.0267% (0.55 1.00 0.02 0.02) = 0.000% HG2 LYS+ 110 - HZ PHE 34 26.77 +/- 8.32 0.014% * 0.0248% (0.51 1.00 0.02 0.02) = 0.000% HG3 LYS+ 78 - HZ PHE 34 24.87 +/- 4.57 0.003% * 0.0105% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 1 structures by 0.05 A, kept. Peak 333 (1.32, 7.33, 128.67 ppm): 7 chemical-shift based assignments, quality = 0.685, support = 0.02, residual support = 0.025: T QB ALA 103 - HZ PHE 34 13.36 +/- 3.37 5.584% * 80.4210% (0.88 10.00 0.02 0.02) = 63.709% kept QG2 THR 46 - HZ PHE 34 8.27 +/- 2.99 45.789% * 3.2697% (0.36 1.00 0.02 0.02) = 21.238% kept HG3 LYS+ 20 - HZ PHE 34 9.42 +/- 2.29 26.660% * 1.3442% (0.15 1.00 0.02 0.12) = 5.084% kept HB2 LEU 17 - HZ PHE 34 11.76 +/- 2.41 9.572% * 2.9717% (0.33 1.00 0.02 0.02) = 4.035% kept HG LEU 74 - HZ PHE 34 14.28 +/- 2.33 3.464% * 5.6858% (0.62 1.00 0.02 0.02) = 2.794% kept HB2 LYS+ 55 - HZ PHE 34 17.09 +/- 4.32 6.573% * 1.7241% (0.19 1.00 0.02 0.02) = 1.608% kept QB ALA 11 - HZ PHE 34 15.51 +/- 4.62 2.358% * 4.5835% (0.50 1.00 0.02 0.02) = 1.533% kept Distance limit 4.45 A violated in 15 structures by 1.89 A, eliminated. Peak unassigned. Peak 334 (9.49, 7.15, 128.31 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 2.14, residual support = 39.6: * O HE1 TRP 51 - HD1 TRP 51 2.64 +/- 0.00 99.819% * 98.7607% (0.87 2.14 39.61) = 99.999% kept HN ALA 70 - HD1 TRP 51 10.92 +/- 1.78 0.079% * 1.0532% (0.99 0.02 0.02) = 0.001% HN HIS+ 98 - HD1 TRP 51 10.10 +/- 2.22 0.102% * 0.1861% (0.17 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 338 (7.16, 7.15, 128.32 ppm): 1 diagonal assignment: * HD1 TRP 51 - HD1 TRP 51 (0.95) kept Peak 341 (3.04, 7.15, 128.34 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 3.88, residual support = 37.8: HD3 PRO 52 - HD1 TRP 51 2.94 +/- 0.88 68.552% * 68.9876% (0.96 4.13 37.40) = 83.101% kept O HB2 TRP 51 - HD1 TRP 51 3.56 +/- 0.30 31.319% * 30.7052% (0.67 2.64 39.61) = 16.898% kept HA1 GLY 58 - HD1 TRP 51 11.18 +/- 2.00 0.127% * 0.1422% (0.41 0.02 0.02) = 0.000% HB3 HIS+ 8 - HD1 TRP 51 19.96 +/- 4.18 0.002% * 0.1649% (0.48 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 342 (1.79, 7.15, 128.34 ppm): 18 chemical-shift based assignments, quality = 0.352, support = 3.48, residual support = 27.8: HD3 PRO 52 - HD1 TRP 51 2.94 +/- 0.88 76.255% * 41.6043% (0.23 4.13 37.40) = 73.570% kept HB3 ARG+ 53 - HD1 TRP 51 4.99 +/- 2.20 23.266% * 48.9809% (0.68 1.66 1.12) = 26.427% kept HD3 LYS+ 72 - HD1 TRP 51 10.90 +/- 2.65 0.335% * 0.1502% (0.17 0.02 0.02) = 0.001% HB3 LYS+ 44 - HD1 TRP 51 13.46 +/- 2.90 0.067% * 0.5892% (0.68 0.02 0.02) = 0.001% HB3 LYS+ 63 - HD1 TRP 51 15.21 +/- 2.42 0.035% * 0.8407% (0.97 0.02 0.02) = 0.001% HG2 PRO 31 - HD1 TRP 51 17.19 +/- 3.36 0.023% * 0.8558% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD1 TRP 51 19.02 +/- 2.90 0.002% * 0.7164% (0.83 0.02 0.02) = 0.000% HD2 LYS+ 110 - HD1 TRP 51 22.92 +/- 4.41 0.002% * 0.8278% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 108 - HD1 TRP 51 18.94 +/- 2.70 0.002% * 0.5549% (0.64 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD1 TRP 51 17.07 +/- 1.82 0.007% * 0.1502% (0.17 0.02 0.02) = 0.000% HB3 HIS+ 7 - HD1 TRP 51 22.38 +/- 4.23 0.001% * 0.7692% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD1 TRP 51 24.80 +/- 3.96 0.001% * 0.5892% (0.68 0.02 0.02) = 0.000% HB2 GLU- 109 - HD1 TRP 51 20.87 +/- 3.61 0.001% * 0.2139% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 113 - HD1 TRP 51 28.17 +/- 5.65 0.000% * 0.7440% (0.86 0.02 0.02) = 0.000% HB3 PRO 116 - HD1 TRP 51 32.20 +/- 7.27 0.000% * 0.8501% (0.98 0.02 0.02) = 0.000% HB2 HIS+ 7 - HD1 TRP 51 21.83 +/- 4.20 0.001% * 0.1323% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD1 TRP 51 35.97 +/- 7.35 0.000% * 0.7440% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD1 TRP 51 36.37 +/- 7.43 0.000% * 0.6868% (0.80 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 346 (7.22, 7.22, 127.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 350 (7.34, 7.20, 125.23 ppm): 7 chemical-shift based assignments, quality = 0.984, support = 1.7, residual support = 39.5: * O HZ2 TRP 51 - HH2 TRP 51 2.52 +/- 0.00 99.509% * 52.7134% (0.99 1.71 39.61) = 99.615% kept HE21 GLN 16 - HH2 TRP 51 7.96 +/- 2.26 0.450% * 44.9935% (0.96 1.51 3.66) = 0.385% QE PHE 34 - HH2 TRP 51 13.87 +/- 3.11 0.012% * 0.6172% (0.99 0.02 0.02) = 0.000% HN VAL 47 - HH2 TRP 51 14.16 +/- 3.56 0.015% * 0.3526% (0.56 0.02 0.29) = 0.000% HZ PHE 34 - HH2 TRP 51 15.28 +/- 3.45 0.007% * 0.6172% (0.99 0.02 0.02) = 0.000% QD PHE 34 - HH2 TRP 51 14.94 +/- 3.23 0.006% * 0.4029% (0.64 0.02 0.02) = 0.000% HN ARG+ 84 - HH2 TRP 51 18.28 +/- 3.10 0.001% * 0.3031% (0.49 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 351 (6.74, 7.20, 125.26 ppm): 2 chemical-shift based assignments, quality = 0.992, support = 2.0, residual support = 39.6: * O HZ3 TRP 51 - HH2 TRP 51 2.44 +/- 0.00 99.970% * 99.2056% (0.99 2.00 39.61) = 100.000% kept QE TYR 83 - HH2 TRP 51 12.82 +/- 3.08 0.030% * 0.7944% (0.79 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 352 (0.58, 7.19, 125.29 ppm): 2 chemical-shift based assignments, quality = 0.264, support = 3.55, residual support = 7.16: QD1 ILE 101 - HH2 TRP 51 4.53 +/- 1.06 99.943% * 98.1616% (0.26 3.55 7.16) = 99.999% kept QD1 LEU 23 - HH2 TRP 51 19.40 +/- 3.30 0.057% * 1.8384% (0.88 0.02 0.02) = 0.001% Distance limit 4.87 A violated in 5 structures by 0.29 A, kept. Peak 353 (7.20, 7.43, 125.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 354 (7.21, 7.20, 125.10 ppm): 2 diagonal assignments: HH2 TRP 51 - HH2 TRP 51 (0.69) kept HN TRP 51 - HN TRP 51 (0.25) kept Peak 355 (7.47, 7.21, 124.95 ppm): 4 chemical-shift based assignments, quality = 0.321, support = 3.19, residual support = 30.4: HE3 TRP 51 - HN TRP 51 4.66 +/- 0.62 35.592% * 31.6756% (0.25 3.97 39.61) = 57.373% kept HE21 GLN 16 - HN TRP 51 6.58 +/- 1.38 9.026% * 49.0878% (0.69 2.18 3.66) = 22.547% kept O HE3 TRP 51 - HH2 TRP 51 4.34 +/- 0.00 50.465% * 6.5859% (0.09 2.22 39.61) = 16.914% kept HE21 GLN 16 - HH2 TRP 51 7.96 +/- 2.26 4.917% * 12.6507% (0.26 1.51 3.66) = 3.166% kept Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 356 (6.93, 6.87, 124.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 357 (1.44, 12.99, 124.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 358 (7.37, 7.48, 122.71 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.33) kept Peak 359 (7.37, 7.41, 122.64 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.36) kept Peak 360 (7.37, 7.36, 122.62 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.35) kept Peak 361 (7.37, 7.32, 122.61 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.34) kept Peak 362 (7.37, 7.28, 122.66 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.31) kept Peak 363 (7.27, 7.36, 122.62 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.31) kept Peak 364 (7.37, 7.25, 122.70 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.28) kept Peak 365 (7.51, 6.72, 122.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 366 (7.20, 6.72, 122.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (7.15, 7.14, 122.19 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.14) kept Peak 368 (6.73, 6.72, 122.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 369 (1.01, 6.72, 122.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 370 (0.89, 6.73, 122.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 371 (0.57, 6.72, 122.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 372 (7.10, 7.08, 121.38 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.12) kept Peak 373 (7.03, 6.99, 121.45 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.04) kept Peak 374 (6.99, 6.97, 121.40 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.03) kept Peak 375 (7.31, 7.30, 121.18 ppm): 2 diagonal assignments: HE21 GLN 16 - HE21 GLN 16 (0.54) kept HN ARG+ 84 - HN ARG+ 84 (0.48) kept Peak 376 (6.93, 6.91, 121.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 377 (7.66, 7.65, 120.96 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.26) kept Peak 378 (7.50, 7.49, 120.20 ppm): 2 diagonal assignments: * HE3 TRP 51 - HE3 TRP 51 (0.92) kept HE21 GLN 16 - HE21 GLN 16 (0.74) kept Peak 379 (6.72, 7.49, 120.23 ppm): 4 chemical-shift based assignments, quality = 0.36, support = 2.21, residual support = 39.5: O HZ3 TRP 51 - HE3 TRP 51 2.49 +/- 0.00 98.297% * 62.9342% (0.36 2.22 39.61) = 99.708% kept HZ3 TRP 51 - HE21 GLN 16 7.74 +/- 2.22 0.478% * 34.9666% (0.30 1.51 3.66) = 0.270% QE TYR 83 - HE3 TRP 51 11.98 +/- 3.24 1.081% * 1.1544% (0.74 0.02 0.02) = 0.020% QE TYR 83 - HE21 GLN 16 9.55 +/- 2.08 0.144% * 0.9448% (0.60 0.02 0.02) = 0.002% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 380 (0.89, 7.49, 120.17 ppm): 38 chemical-shift based assignments, quality = 0.463, support = 3.4, residual support = 82.9: HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 37.678% * 47.5988% (0.43 3.99 101.50) = 81.536% kept QG1 VAL 47 - HE3 TRP 51 9.23 +/- 4.27 14.746% * 11.5563% (0.82 0.51 0.29) = 7.748% kept HG13 ILE 68 - HE21 GLN 16 6.70 +/- 1.86 10.011% * 15.5167% (0.55 1.02 1.02) = 7.062% kept QG2 VAL 73 - HE21 GLN 16 6.24 +/- 1.42 6.411% * 6.4123% (0.14 1.65 3.84) = 1.869% kept QG2 VAL 47 - HE3 TRP 51 9.43 +/- 3.67 3.493% * 9.2755% (0.75 0.44 0.29) = 1.473% kept HG13 ILE 68 - HE3 TRP 51 9.24 +/- 2.37 5.785% * 0.3756% (0.67 0.02 0.02) = 0.099% QG2 VAL 105 - HE21 GLN 16 11.15 +/- 2.74 3.983% * 0.3852% (0.69 0.02 0.02) = 0.070% QG2 VAL 99 - HE3 TRP 51 7.38 +/- 2.58 9.029% * 0.0844% (0.15 0.02 0.13) = 0.035% QD1 ILE 100 - HE3 TRP 51 9.78 +/- 2.58 1.098% * 0.3502% (0.63 0.02 0.43) = 0.017% QG1 VAL 80 - HE3 TRP 51 14.36 +/- 3.43 0.623% * 0.5419% (0.97 0.02 0.02) = 0.015% HG LEU 74 - HE3 TRP 51 7.35 +/- 1.44 1.088% * 0.2939% (0.53 0.02 1.16) = 0.015% QG1 VAL 47 - HE21 GLN 16 10.77 +/- 3.11 0.827% * 0.3709% (0.66 0.02 0.02) = 0.014% QG2 VAL 105 - HE3 TRP 51 11.89 +/- 3.36 0.603% * 0.4743% (0.85 0.02 0.02) = 0.013% QD1 LEU 67 - HE3 TRP 51 10.51 +/- 2.16 0.414% * 0.4179% (0.75 0.02 0.02) = 0.008% QD1 LEU 67 - HE21 GLN 16 9.98 +/- 1.66 0.379% * 0.3394% (0.61 0.02 0.02) = 0.006% QG2 ILE 100 - HE3 TRP 51 8.91 +/- 2.31 0.940% * 0.1082% (0.19 0.02 0.43) = 0.005% QG2 VAL 99 - HE21 GLN 16 7.66 +/- 1.52 1.432% * 0.0685% (0.12 0.02 2.84) = 0.004% QD1 ILE 100 - HE21 GLN 16 10.12 +/- 1.86 0.232% * 0.2844% (0.51 0.02 0.02) = 0.003% QG2 VAL 47 - HE21 GLN 16 11.21 +/- 2.49 0.180% * 0.3394% (0.61 0.02 0.02) = 0.003% QG2 VAL 73 - HE3 TRP 51 9.16 +/- 1.81 0.455% * 0.0958% (0.17 0.02 0.02) = 0.002% QG2 ILE 100 - HE21 GLN 16 9.39 +/- 1.64 0.388% * 0.0879% (0.16 0.02 0.02) = 0.002% QG1 VAL 80 - HE21 GLN 16 12.46 +/- 2.01 0.056% * 0.4401% (0.79 0.02 0.02) = 0.001% HG2 LYS+ 78 - HE3 TRP 51 17.63 +/- 4.10 0.021% * 0.3756% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE21 GLN 16 15.56 +/- 2.73 0.023% * 0.3050% (0.55 0.02 0.02) = 0.000% QG1 VAL 40 - HE3 TRP 51 16.36 +/- 4.29 0.016% * 0.3970% (0.71 0.02 0.02) = 0.000% QD1 LEU 90 - HE21 GLN 16 13.37 +/- 2.51 0.062% * 0.0778% (0.14 0.02 0.02) = 0.000% QG1 VAL 40 - HE21 GLN 16 17.48 +/- 3.07 0.008% * 0.3224% (0.58 0.02 0.02) = 0.000% QG2 VAL 87 - HE21 GLN 16 18.80 +/- 2.06 0.005% * 0.3224% (0.58 0.02 0.02) = 0.000% QD1 LEU 90 - HE3 TRP 51 15.43 +/- 2.57 0.012% * 0.0958% (0.17 0.02 0.02) = 0.000% QG2 VAL 87 - HE3 TRP 51 21.25 +/- 2.28 0.002% * 0.3970% (0.71 0.02 0.02) = 0.000% QG1 VAL 122 - HE3 TRP 51 39.10 +/- 9.74 0.001% * 0.5047% (0.90 0.02 0.02) = 0.000% QG2 VAL 122 - HE3 TRP 51 38.88 +/- 9.81 0.001% * 0.2451% (0.44 0.02 0.02) = 0.000% QG1 VAL 122 - HE21 GLN 16 39.57 +/- 9.08 0.000% * 0.4099% (0.73 0.02 0.02) = 0.000% QG2 VAL 125 - HE3 TRP 51 43.88 +/-11.37 0.000% * 0.4179% (0.75 0.02 0.02) = 0.000% QG2 VAL 122 - HE21 GLN 16 39.38 +/- 9.22 0.000% * 0.1991% (0.36 0.02 0.02) = 0.000% QG2 VAL 125 - HE21 GLN 16 44.59 +/-10.93 0.000% * 0.3394% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE3 TRP 51 42.56 +/-11.02 0.000% * 0.0958% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE21 GLN 16 43.18 +/-10.54 0.000% * 0.0778% (0.14 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.02 A, kept. Peak 411 (7.00, 5.54, 120.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 446 (3.07, 7.00, 119.86 ppm): 6 chemical-shift based assignments, quality = 0.228, support = 8.48, residual support = 708.9: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 99.448% * 99.4438% (0.23 8.48 708.91) = 99.999% kept HA VAL 47 - HE21 GLN 16 12.36 +/- 2.54 0.340% * 0.0888% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 78 - HE21 GLN 16 15.07 +/- 2.67 0.113% * 0.1340% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.061% * 0.0845% (0.08 0.02 0.02) = 0.000% HB3 HIS+ 8 - HE21 GLN 16 17.30 +/- 3.17 0.032% * 0.1245% (0.12 0.02 0.02) = 0.000% HB3 ASP- 25 - HE21 GLN 16 22.25 +/- 3.54 0.004% * 0.1245% (0.12 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 447 (3.04, 7.09, 119.91 ppm): 4 chemical-shift based assignments, quality = 0.371, support = 8.32, residual support = 691.3: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 81.617% * 89.5283% (0.38 8.48 708.91) = 97.503% kept HB2 TRP 51 - HE21 GLN 16 5.47 +/- 1.74 18.311% * 10.2210% (0.16 2.32 3.66) = 2.497% kept HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.049% * 0.0871% (0.16 0.02 0.02) = 0.000% HB3 HIS+ 8 - HE21 GLN 16 17.30 +/- 3.17 0.022% * 0.1636% (0.29 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 448 (2.97, 6.92, 119.80 ppm): 10 chemical-shift based assignments, quality = 0.123, support = 8.48, residual support = 708.8: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 91.702% * 98.4959% (0.12 8.48 708.91) = 99.983% kept HG3 GLU- 18 - HE21 GLN 16 7.85 +/- 1.58 3.366% * 0.2080% (0.11 0.02 7.50) = 0.008% HE2 LYS+ 66 - HE21 GLN 16 10.40 +/- 1.99 1.982% * 0.2214% (0.12 0.02 0.02) = 0.005% HB3 ASN 76 - HE21 GLN 16 11.07 +/- 2.57 2.722% * 0.1455% (0.08 0.02 0.02) = 0.004% HE3 LYS+ 55 - HE21 GLN 16 12.39 +/- 1.22 0.124% * 0.1075% (0.06 0.02 0.02) = 0.000% HB2 PHE 21 - HE21 GLN 16 15.34 +/- 1.59 0.040% * 0.2351% (0.12 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.051% * 0.1306% (0.07 0.02 0.02) = 0.000% HE3 LYS+ 110 - HE21 GLN 16 22.33 +/- 5.19 0.010% * 0.0986% (0.05 0.02 0.02) = 0.000% HE3 LYS+ 113 - HE21 GLN 16 27.64 +/- 7.05 0.003% * 0.1833% (0.10 0.02 0.02) = 0.000% HE2 LYS+ 117 - HE21 GLN 16 37.64 +/- 7.64 0.000% * 0.1741% (0.09 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 452 (6.93, 12.85, 119.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 460 (6.92, 7.26, 119.76 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.11) kept Peak 474 (2.17, 6.73, 118.66 ppm): 12 chemical-shift based assignments, quality = 0.78, support = 1.17, residual support = 4.88: HB2 ASP- 82 - QE TYR 83 5.57 +/- 2.18 38.313% * 66.8707% (0.86 1.27 5.58) = 84.861% kept HB3 LYS+ 78 - QE TYR 83 7.02 +/- 2.34 13.089% * 16.7137% (0.30 0.92 2.04) = 7.246% kept HB3 GLU- 75 - QE TYR 83 7.25 +/- 2.20 21.221% * 9.9865% (0.41 0.40 0.02) = 7.020% kept HG2 PRO 104 - QE TYR 83 7.68 +/- 2.90 11.124% * 1.0869% (0.89 0.02 0.02) = 0.400% HG3 GLN 16 - QE TYR 83 10.64 +/- 2.92 5.114% * 1.1774% (0.96 0.02 0.02) = 0.199% HB3 PRO 104 - QE TYR 83 8.52 +/- 3.18 6.129% * 0.8550% (0.70 0.02 0.02) = 0.174% HD3 PRO 52 - QE TYR 83 9.18 +/- 1.65 3.593% * 0.5500% (0.45 0.02 0.02) = 0.065% HG2 GLN 16 - QE TYR 83 10.55 +/- 2.58 0.697% * 0.8998% (0.73 0.02 0.02) = 0.021% HG2 GLN 102 - QE TYR 83 12.90 +/- 3.30 0.297% * 1.0869% (0.89 0.02 0.02) = 0.011% HG3 GLN 102 - QE TYR 83 12.87 +/- 3.21 0.311% * 0.1817% (0.15 0.02 0.02) = 0.002% HA1 GLY 58 - QE TYR 83 15.56 +/- 2.81 0.112% * 0.3291% (0.27 0.02 0.02) = 0.001% HG2 MET 126 - QE TYR 83 51.50 +/- 9.26 0.000% * 0.2621% (0.21 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 3 structures by 0.13 A, kept. Peak 475 (7.06, 6.73, 118.61 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.66, residual support = 30.1: * O QD TYR 83 - QE TYR 83 2.26 +/- 0.00 99.909% * 99.3992% (0.87 2.66 30.08) = 100.000% kept HE21 GLN 16 - QE TYR 83 9.55 +/- 2.08 0.081% * 0.3166% (0.37 0.02 0.02) = 0.000% QE PHE 21 - QE TYR 83 16.52 +/- 4.33 0.010% * 0.2842% (0.33 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 477 (6.74, 6.73, 118.64 ppm): 1 diagonal assignment: * QE TYR 83 - QE TYR 83 (0.94) kept Peak 479 (2.39, 6.73, 118.60 ppm): 4 chemical-shift based assignments, quality = 0.587, support = 0.02, residual support = 0.02: HD3 PRO 52 - QE TYR 83 9.18 +/- 1.65 69.916% * 24.1683% (0.58 0.02 0.02) = 74.031% kept HB3 ASP- 28 - QE TYR 83 18.11 +/- 5.11 5.872% * 38.4814% (0.92 0.02 0.02) = 9.900% kept HG2 GLU- 18 - QE TYR 83 13.19 +/- 3.40 17.459% * 10.6993% (0.25 0.02 0.02) = 8.184% kept HA1 GLY 58 - QE TYR 83 15.56 +/- 2.81 6.753% * 26.6510% (0.63 0.02 0.02) = 7.885% kept Distance limit 4.57 A violated in 20 structures by 3.95 A, eliminated. Peak unassigned. Peak 480 (0.90, 6.73, 118.58 ppm): 17 chemical-shift based assignments, quality = 0.716, support = 1.21, residual support = 1.28: HG2 LYS+ 78 - QE TYR 83 7.10 +/- 2.76 29.464% * 41.0853% (0.87 1.36 2.04) = 56.921% kept QG2 VAL 73 - QE TYR 83 5.69 +/- 2.01 31.110% * 15.0205% (0.35 1.23 0.39) = 21.972% kept QG1 VAL 80 - QE TYR 83 6.90 +/- 2.14 22.657% * 13.2019% (0.78 0.48 0.02) = 14.064% kept HG LEU 74 - QE TYR 83 7.61 +/- 1.66 5.685% * 25.1972% (0.52 1.38 0.45) = 6.736% kept QG2 VAL 105 - QE TYR 83 9.53 +/- 3.42 6.455% * 0.6515% (0.94 0.02 0.02) = 0.198% HG13 ILE 68 - QE TYR 83 9.48 +/- 2.07 2.198% * 0.6027% (0.87 0.02 0.02) = 0.062% QD1 LEU 67 - QE TYR 83 11.70 +/- 1.98 0.446% * 0.6301% (0.91 0.02 0.02) = 0.013% QD1 ILE 100 - QE TYR 83 12.33 +/- 2.91 0.689% * 0.3561% (0.51 0.02 0.02) = 0.012% QG2 VAL 99 - QE TYR 83 11.82 +/- 2.30 0.790% * 0.2227% (0.32 0.02 0.02) = 0.008% QG2 VAL 87 - QE TYR 83 12.03 +/- 1.41 0.209% * 0.6176% (0.89 0.02 0.02) = 0.006% QG1 VAL 47 - QE TYR 83 13.93 +/- 2.67 0.143% * 0.6471% (0.93 0.02 0.02) = 0.004% QG2 VAL 47 - QE TYR 83 14.12 +/- 2.62 0.135% * 0.3178% (0.46 0.02 0.02) = 0.002% QG1 VAL 40 - QE TYR 83 19.83 +/- 2.85 0.015% * 0.2927% (0.42 0.02 0.02) = 0.000% QG1 VAL 122 - QE TYR 83 35.34 +/- 6.86 0.001% * 0.4485% (0.64 0.02 0.02) = 0.000% QG2 VAL 125 - QE TYR 83 39.73 +/- 8.42 0.000% * 0.3178% (0.46 0.02 0.02) = 0.000% QG2 VAL 122 - QE TYR 83 35.24 +/- 7.02 0.001% * 0.1454% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 120 - QE TYR 83 38.98 +/- 7.50 0.000% * 0.2450% (0.35 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 4 structures by 0.23 A, kept. Peak 482 (7.09, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 489 (6.79, 6.79, 118.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 495 (7.92, 7.89, 116.31 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.66) kept Peak 497 (7.48, 7.61, 114.92 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.34) kept Peak 498 (7.47, 7.46, 114.85 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.45) kept Peak 499 (7.34, 7.47, 114.75 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.42) kept Peak 500 (7.34, 7.33, 114.77 ppm): 2 diagonal assignments: * HZ2 TRP 51 - HZ2 TRP 51 (0.92) kept HE21 GLN 16 - HE21 GLN 16 (0.42) kept Peak 502 (7.21, 7.46, 114.83 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.33) kept Peak 503 (7.20, 7.33, 114.77 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.31) kept Reference assignment not found: HH2 TRP 51 - HZ2 TRP 51 Peak 504 (7.92, 7.87, 113.92 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.25) kept Peak 505 (7.92, 7.95, 111.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 506 (7.93, 7.89, 112.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 507 (7.88, 7.83, 111.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 508 (8.02, 7.98, 111.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 509 (7.92, 7.89, 111.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 510 (4.81, 5.49, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 511 (4.81, 5.39, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 512 (4.83, 5.33, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 513 (4.82, 5.23, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 514 (4.82, 5.18, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 515 (4.81, 5.13, 111.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 516 (4.59, 5.13, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 517 (5.03, 7.32, 133.43 ppm): 2 chemical-shift based assignments, quality = 0.519, support = 2.81, residual support = 40.2: * HA PHE 34 - QD PHE 34 2.91 +/- 0.39 99.970% * 99.7636% (0.52 2.81 40.23) = 100.000% kept HA ILE 68 - QD PHE 34 13.81 +/- 3.19 0.030% * 0.2364% (0.17 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 518 (7.04, 6.85, 129.44 ppm): 3 chemical-shift based assignments, quality = 0.972, support = 1.21, residual support = 24.7: * O QE PHE 21 - HZ PHE 21 2.18 +/- 0.00 99.997% * 98.5971% (0.97 1.21 24.68) = 100.000% kept HE21 GLN 16 - HZ PHE 21 15.29 +/- 2.67 0.002% * 0.5413% (0.32 0.02 0.02) = 0.000% QD TYR 83 - HZ PHE 21 19.84 +/- 4.72 0.001% * 0.8615% (0.52 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 519 (6.74, 7.05, 133.60 ppm): 2 chemical-shift based assignments, quality = 0.81, support = 2.66, residual support = 30.1: * O QE TYR 83 - QD TYR 83 2.26 +/- 0.00 99.985% * 99.1100% (0.81 2.66 30.08) = 100.000% kept HZ3 TRP 51 - QD TYR 83 13.92 +/- 3.17 0.015% * 0.8900% (0.97 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 522 (2.98, 7.08, 133.60 ppm): 10 chemical-shift based assignments, quality = 0.378, support = 0.0199, residual support = 0.0199: T HD3 PRO 52 - QD TYR 83 10.12 +/- 1.71 19.128% * 55.0114% (0.38 10.00 0.02 0.02) = 71.085% kept HB3 ASN 76 - QD TYR 83 7.86 +/- 1.75 57.262% * 5.3542% (0.37 1.00 0.02 0.02) = 20.712% kept HE2 LYS+ 66 - QD TYR 83 12.78 +/- 2.78 10.861% * 5.4624% (0.38 1.00 0.02 0.02) = 4.008% kept HE3 LYS+ 55 - QD TYR 83 13.98 +/- 3.62 5.540% * 4.7277% (0.33 1.00 0.02 0.02) = 1.769% kept HG3 GLU- 18 - QD TYR 83 13.70 +/- 3.40 4.631% * 5.6100% (0.39 1.00 0.02 0.02) = 1.755% kept HA1 GLY 58 - QD TYR 83 16.28 +/- 2.87 1.381% * 2.9684% (0.21 1.00 0.02 0.02) = 0.277% HE3 LYS+ 110 - QD TYR 83 20.37 +/- 4.86 0.654% * 4.5322% (0.32 1.00 0.02 0.02) = 0.200% HB2 PHE 21 - QD TYR 83 19.59 +/- 4.13 0.375% * 5.0761% (0.35 1.00 0.02 0.02) = 0.129% HE3 LYS+ 113 - QD TYR 83 25.33 +/- 5.17 0.154% * 5.6475% (0.39 1.00 0.02 0.02) = 0.059% HE2 LYS+ 117 - QD TYR 83 33.93 +/- 5.19 0.014% * 5.6100% (0.39 1.00 0.02 0.02) = 0.005% Distance limit 4.74 A violated in 19 structures by 2.23 A, eliminated. Peak unassigned. Peak 523 (3.86, 7.32, 133.43 ppm): 11 chemical-shift based assignments, quality = 0.56, support = 0.0198, residual support = 0.0198: T HA ILE 48 - QD PHE 34 11.83 +/- 1.64 15.809% * 27.4678% (0.46 10.00 0.02 0.02) = 43.217% kept T HD3 PRO 52 - QD PHE 34 13.49 +/- 1.34 7.670% * 41.9094% (0.70 10.00 0.02 0.02) = 31.991% kept HA LYS+ 44 - QD PHE 34 9.14 +/- 1.14 62.896% * 3.6398% (0.61 1.00 0.02 0.02) = 22.784% kept HA VAL 13 - QD PHE 34 14.84 +/- 3.22 10.075% * 1.0388% (0.17 1.00 0.02 0.02) = 1.042% kept HD2 PRO 116 - QD PHE 34 31.76 +/-10.30 2.281% * 1.8308% (0.30 1.00 0.02 0.02) = 0.416% HB3 SER 88 - QD PHE 34 24.60 +/- 4.05 0.241% * 5.8143% (0.97 1.00 0.02 0.02) = 0.140% HA VAL 87 - QD PHE 34 25.38 +/- 4.65 0.245% * 5.6112% (0.93 1.00 0.02 0.02) = 0.137% HB2 SER 85 - QD PHE 34 23.21 +/- 3.39 0.318% * 3.8373% (0.64 1.00 0.02 0.02) = 0.121% HD3 PRO 86 - QD PHE 34 24.67 +/- 3.28 0.229% * 5.1454% (0.86 1.00 0.02 0.02) = 0.117% HD2 PRO 86 - QD PHE 34 24.61 +/- 3.46 0.226% * 1.4791% (0.25 1.00 0.02 0.02) = 0.033% HA VAL 125 - QD PHE 34 50.89 +/-12.88 0.011% * 2.2262% (0.37 1.00 0.02 0.02) = 0.002% Distance limit 5.18 A violated in 20 structures by 3.20 A, eliminated. Peak unassigned. Peak 524 (8.75, 7.32, 133.43 ppm): 4 chemical-shift based assignments, quality = 0.639, support = 4.16, residual support = 40.2: * HN PHE 34 - QD PHE 34 2.81 +/- 0.69 99.922% * 98.3000% (0.64 4.16 40.23) = 100.000% kept HN GLU- 56 - QD PHE 34 16.66 +/- 3.09 0.047% * 0.5308% (0.72 0.02 0.02) = 0.000% HN VAL 62 - QD PHE 34 15.08 +/- 3.00 0.025% * 0.6106% (0.82 0.02 0.02) = 0.000% HN ILE 101 - QD PHE 34 16.75 +/- 3.25 0.005% * 0.5586% (0.75 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 525 (3.69, 7.15, 128.34 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 3.8, residual support = 37.4: HD3 PRO 52 - HD1 TRP 51 2.94 +/- 0.88 68.189% * 53.7120% (0.80 4.13 37.40) = 72.918% kept HD2 PRO 52 - HD1 TRP 51 3.49 +/- 0.86 30.037% * 45.2680% (0.97 2.89 37.40) = 27.071% kept HA ILE 48 - HD1 TRP 51 8.13 +/- 2.34 1.765% * 0.3161% (0.98 0.02 0.30) = 0.011% HA LYS+ 81 - HD1 TRP 51 16.12 +/- 2.85 0.006% * 0.2835% (0.88 0.02 0.02) = 0.000% HA SER 27 - HD1 TRP 51 21.45 +/- 3.98 0.002% * 0.2415% (0.75 0.02 0.02) = 0.000% HB2 HIS+ 4 - HD1 TRP 51 24.48 +/- 4.04 0.001% * 0.1789% (0.55 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 526 (9.50, 7.33, 114.77 ppm): 6 chemical-shift based assignments, quality = 0.933, support = 1.58, residual support = 36.6: * O HE1 TRP 51 - HZ2 TRP 51 2.85 +/- 0.00 79.408% * 72.4516% (0.98 1.61 39.61) = 91.616% kept HE1 TRP 51 - HE21 GLN 16 5.33 +/- 2.36 20.148% * 26.1207% (0.43 1.33 3.66) = 8.381% kept HN ALA 70 - HZ2 TRP 51 13.82 +/- 3.67 0.166% * 0.8255% (0.90 0.02 0.02) = 0.002% HN ALA 70 - HE21 GLN 16 11.11 +/- 1.95 0.073% * 0.3607% (0.39 0.02 0.02) = 0.000% HN ALA 70 - HN ILE 48 12.96 +/- 3.46 0.145% * 0.1154% (0.13 0.02 0.02) = 0.000% HE1 TRP 51 - HN ILE 48 11.35 +/- 2.24 0.060% * 0.1262% (0.14 0.02 0.30) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 527 (1.96, 7.33, 114.77 ppm): 33 chemical-shift based assignments, quality = 0.151, support = 8.19, residual support = 673.4: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 71.859% * 40.3695% (0.14 8.48 708.91) = 94.782% kept HD3 PRO 52 - HZ2 TRP 51 6.96 +/- 0.97 2.884% * 42.5066% (0.33 3.90 37.40) = 4.006% kept HB VAL 13 - HE21 GLN 16 7.24 +/- 1.04 2.256% * 9.0818% (0.38 0.73 1.90) = 0.669% HG3 PRO 104 - HE21 GLN 16 8.40 +/- 1.93 5.116% * 2.0712% (0.38 0.17 0.02) = 0.346% HB VAL 13 - HZ2 TRP 51 10.41 +/- 3.97 4.648% * 0.5693% (0.87 0.02 0.02) = 0.086% HG3 PRO 104 - HZ2 TRP 51 10.29 +/- 3.11 2.904% * 0.5693% (0.87 0.02 0.02) = 0.054% HB2 GLU- 75 - HZ2 TRP 51 9.74 +/- 4.01 6.497% * 0.1825% (0.28 0.02 0.02) = 0.039% HB3 LYS+ 55 - HZ2 TRP 51 11.99 +/- 2.77 1.007% * 0.2942% (0.45 0.02 0.02) = 0.010% HB2 GLU- 75 - HE21 GLN 16 9.00 +/- 1.76 1.729% * 0.0797% (0.12 0.02 0.19) = 0.005% HG3 PRO 31 - HZ2 TRP 51 18.15 +/- 4.08 0.070% * 0.3453% (0.53 0.02 0.02) = 0.001% HB3 LYS+ 55 - HE21 GLN 16 11.15 +/- 1.60 0.140% * 0.1286% (0.20 0.02 0.02) = 0.001% HD3 PRO 52 - HN ILE 48 9.91 +/- 1.15 0.427% * 0.0305% (0.05 0.02 1.15) = 0.000% HB2 LYS+ 108 - HZ2 TRP 51 16.93 +/- 4.27 0.036% * 0.2463% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ILE 48 11.77 +/- 2.81 0.167% * 0.0411% (0.06 0.02 0.02) = 0.000% HB3 GLU- 109 - HZ2 TRP 51 20.12 +/- 4.56 0.009% * 0.6208% (0.94 0.02 0.02) = 0.000% HG3 PRO 104 - HN ILE 48 14.41 +/- 2.57 0.056% * 0.0796% (0.12 0.02 0.02) = 0.000% HG3 PRO 31 - HE21 GLN 16 16.54 +/- 2.76 0.029% * 0.1509% (0.23 0.02 0.02) = 0.000% HG3 PRO 31 - HN ILE 48 16.21 +/- 4.48 0.073% * 0.0483% (0.07 0.02 0.02) = 0.000% HB VAL 13 - HN ILE 48 15.66 +/- 2.78 0.028% * 0.0796% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 108 - HE21 GLN 16 16.86 +/- 3.02 0.020% * 0.1076% (0.16 0.02 0.02) = 0.000% HB3 GLU- 109 - HE21 GLN 16 19.56 +/- 3.02 0.008% * 0.2713% (0.41 0.02 0.02) = 0.000% HB3 GLU- 109 - HN ILE 48 25.90 +/- 5.08 0.008% * 0.0868% (0.13 0.02 0.02) = 0.000% HG3 PRO 116 - HZ2 TRP 51 30.31 +/- 7.73 0.001% * 0.5482% (0.83 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ILE 48 16.59 +/- 2.31 0.016% * 0.0255% (0.04 0.02 0.02) = 0.000% HG2 PRO 112 - HZ2 TRP 51 23.92 +/- 5.40 0.003% * 0.1013% (0.15 0.02 0.02) = 0.000% HG3 PRO 116 - HE21 GLN 16 30.86 +/- 7.40 0.001% * 0.2395% (0.36 0.02 0.02) = 0.000% HG2 PRO 112 - HE21 GLN 16 24.35 +/- 5.40 0.004% * 0.0442% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN ILE 48 22.71 +/- 4.15 0.003% * 0.0344% (0.05 0.02 0.02) = 0.000% HB VAL 122 - HZ2 TRP 51 45.90 +/-11.17 0.000% * 0.6058% (0.92 0.02 0.02) = 0.000% HG3 PRO 116 - HN ILE 48 35.92 +/- 9.04 0.001% * 0.0766% (0.12 0.02 0.02) = 0.000% HB VAL 122 - HE21 GLN 16 46.93 +/-11.32 0.000% * 0.2647% (0.40 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 48 30.01 +/- 7.39 0.001% * 0.0142% (0.02 0.02 0.02) = 0.000% HB VAL 122 - HN ILE 48 50.73 +/-13.95 0.000% * 0.0847% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 528 (0.58, 7.33, 114.77 ppm): 6 chemical-shift based assignments, quality = 0.315, support = 2.52, residual support = 8.03: QD1 ILE 101 - HZ2 TRP 51 3.84 +/- 1.74 52.653% * 55.1343% (0.41 1.91 7.16) = 58.851% kept QD1 ILE 101 - HE21 GLN 16 3.96 +/- 1.74 47.195% * 43.0077% (0.18 3.40 9.27) = 41.148% kept QD1 ILE 101 - HN ILE 48 11.05 +/- 1.60 0.138% * 0.0809% (0.06 0.02 0.02) = 0.000% QD1 LEU 23 - HZ2 TRP 51 19.31 +/- 2.90 0.003% * 1.1270% (0.80 0.02 0.02) = 0.000% QD1 LEU 23 - HE21 GLN 16 17.22 +/- 1.64 0.005% * 0.4924% (0.35 0.02 0.02) = 0.000% QD1 LEU 23 - HN ILE 48 16.87 +/- 3.03 0.005% * 0.1576% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.39, 7.15, 128.34 ppm): 13 chemical-shift based assignments, quality = 0.771, support = 3.58, residual support = 39.0: * HA TRP 51 - HD1 TRP 51 2.84 +/- 0.89 55.374% * 68.1795% (0.92 3.39 39.61) = 74.410% kept HD3 PRO 52 - HD1 TRP 51 2.94 +/- 0.88 44.293% * 29.3103% (0.33 4.13 37.40) = 25.588% kept HA VAL 73 - HD1 TRP 51 7.58 +/- 1.58 0.227% * 0.4163% (0.96 0.02 0.02) = 0.002% HA ASN 57 - HD1 TRP 51 12.97 +/- 2.14 0.056% * 0.3252% (0.75 0.02 0.02) = 0.000% HA HIS+ 14 - HD1 TRP 51 11.51 +/- 1.94 0.033% * 0.1061% (0.24 0.02 0.02) = 0.000% HA LYS+ 60 - HD1 TRP 51 15.26 +/- 2.10 0.011% * 0.2752% (0.63 0.02 0.02) = 0.000% HA SER 88 - HD1 TRP 51 20.42 +/- 3.34 0.003% * 0.4106% (0.94 0.02 0.02) = 0.000% HA THR 38 - HD1 TRP 51 20.54 +/- 1.99 0.001% * 0.2238% (0.51 0.02 0.02) = 0.000% HA ALA 37 - HD1 TRP 51 21.96 +/- 2.49 0.000% * 0.3089% (0.71 0.02 0.02) = 0.000% HA2 GLY 26 - HD1 TRP 51 22.08 +/- 4.20 0.001% * 0.1061% (0.24 0.02 0.02) = 0.000% HB3 HIS+ 4 - HD1 TRP 51 24.29 +/- 4.19 0.000% * 0.1451% (0.33 0.02 0.02) = 0.000% HA THR 24 - HD1 TRP 51 25.03 +/- 3.78 0.000% * 0.1183% (0.27 0.02 0.02) = 0.000% HA LYS+ 117 - HD1 TRP 51 35.96 +/- 7.12 0.000% * 0.0745% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 530 (3.04, 7.49, 120.17 ppm): 8 chemical-shift based assignments, quality = 0.727, support = 6.34, residual support = 458.2: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 28.371% * 48.6492% (0.78 8.48 708.91) = 62.741% kept O HB2 TRP 51 - HE3 TRP 51 2.98 +/- 0.46 58.789% * 10.7133% (0.59 2.46 39.61) = 28.630% kept HD3 PRO 52 - HE3 TRP 51 5.93 +/- 0.92 3.542% * 32.1799% (0.96 4.55 37.40) = 5.181% kept HB2 TRP 51 - HE21 GLN 16 5.47 +/- 1.74 9.248% * 8.2025% (0.48 2.32 3.66) = 3.448% kept HA1 GLY 58 - HE3 TRP 51 12.06 +/- 2.37 0.037% * 0.0597% (0.41 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.008% * 0.0485% (0.33 0.02 0.02) = 0.000% HB3 HIS+ 8 - HE21 GLN 16 17.30 +/- 3.17 0.004% * 0.0659% (0.45 0.02 0.02) = 0.000% HB3 HIS+ 8 - HE3 TRP 51 19.67 +/- 4.91 0.002% * 0.0812% (0.55 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.69, 7.49, 120.17 ppm): 12 chemical-shift based assignments, quality = 0.696, support = 7.06, residual support = 630.0: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 52.541% * 38.1322% (0.65 8.48 708.91) = 74.272% kept HD2 PRO 52 - HE21 GLN 16 4.23 +/- 1.15 24.807% * 15.2394% (0.79 2.81 708.91) = 14.014% kept HD2 PRO 52 - HE3 TRP 51 6.08 +/- 1.41 10.468% * 18.1965% (0.97 2.73 37.40) = 7.062% kept HD3 PRO 52 - HE3 TRP 51 5.93 +/- 0.92 4.244% * 25.2232% (0.80 4.55 37.40) = 3.968% kept HA ILE 48 - HE3 TRP 51 8.48 +/- 2.96 7.190% * 2.5555% (0.98 0.38 0.30) = 0.681% HA ILE 48 - HE21 GLN 16 10.22 +/- 2.31 0.706% * 0.1094% (0.79 0.02 0.02) = 0.003% HA LYS+ 81 - HE21 GLN 16 15.64 +/- 2.11 0.019% * 0.0981% (0.71 0.02 0.02) = 0.000% HA LYS+ 81 - HE3 TRP 51 18.05 +/- 3.65 0.009% * 0.1208% (0.88 0.02 0.02) = 0.000% HA SER 27 - HE3 TRP 51 21.52 +/- 4.47 0.005% * 0.1030% (0.75 0.02 0.02) = 0.000% HA SER 27 - HE21 GLN 16 19.56 +/- 3.00 0.004% * 0.0836% (0.61 0.02 0.02) = 0.000% HB2 HIS+ 4 - HE3 TRP 51 24.32 +/- 4.59 0.003% * 0.0763% (0.55 0.02 0.02) = 0.000% HB2 HIS+ 4 - HE21 GLN 16 21.77 +/- 3.23 0.003% * 0.0619% (0.45 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.40, 7.49, 120.17 ppm): 24 chemical-shift based assignments, quality = 0.348, support = 6.43, residual support = 423.6: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 49.479% * 23.4429% (0.26 8.48 708.91) = 58.369% kept HA TRP 51 - HE3 TRP 51 4.55 +/- 1.00 20.352% * 19.9016% (0.51 3.62 39.61) = 20.382% kept HA TRP 51 - HE21 GLN 16 4.34 +/- 1.22 21.909% * 14.9931% (0.42 3.36 3.66) = 16.530% kept HD3 PRO 52 - HE3 TRP 51 5.93 +/- 0.92 3.528% * 15.5067% (0.32 4.55 37.40) = 2.753% kept HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 1.585% * 24.3908% (0.75 3.04 3.84) = 1.945% kept HA HIS+ 14 - HE3 TRP 51 12.00 +/- 3.06 1.124% * 0.1434% (0.67 0.02 0.02) = 0.008% HA HIS+ 14 - HE21 GLN 16 7.90 +/- 1.09 1.344% * 0.1165% (0.55 0.02 3.28) = 0.008% HA VAL 73 - HE3 TRP 51 10.19 +/- 1.70 0.225% * 0.1979% (0.93 0.02 0.02) = 0.002% HA LYS+ 66 - HE3 TRP 51 11.80 +/- 2.29 0.240% * 0.0936% (0.44 0.02 0.02) = 0.001% HA LYS+ 66 - HE21 GLN 16 11.59 +/- 1.66 0.122% * 0.0760% (0.36 0.02 0.02) = 0.000% HA ASN 57 - HE3 TRP 51 14.27 +/- 2.56 0.027% * 0.0645% (0.30 0.02 0.02) = 0.000% HA ASN 57 - HE21 GLN 16 15.08 +/- 2.19 0.017% * 0.0523% (0.25 0.02 0.02) = 0.000% HA LYS+ 60 - HE3 TRP 51 15.50 +/- 2.62 0.018% * 0.0465% (0.22 0.02 0.02) = 0.000% HA SER 88 - HE21 GLN 16 20.42 +/- 2.26 0.003% * 0.1471% (0.69 0.02 0.02) = 0.000% HA THR 38 - HE3 TRP 51 20.19 +/- 3.45 0.008% * 0.0322% (0.15 0.02 0.02) = 0.000% HA LYS+ 60 - HE21 GLN 16 17.75 +/- 1.79 0.006% * 0.0378% (0.18 0.02 0.02) = 0.000% HA SER 88 - HE3 TRP 51 23.39 +/- 2.71 0.001% * 0.1811% (0.85 0.02 0.02) = 0.000% HA ALA 37 - HE3 TRP 51 21.71 +/- 3.66 0.003% * 0.0581% (0.27 0.02 0.02) = 0.000% HA THR 24 - HE3 TRP 51 25.02 +/- 4.13 0.001% * 0.1516% (0.71 0.02 0.02) = 0.000% HA THR 24 - HE21 GLN 16 23.20 +/- 2.67 0.001% * 0.1231% (0.58 0.02 0.02) = 0.000% HA ALA 37 - HE21 GLN 16 22.39 +/- 3.61 0.002% * 0.0472% (0.22 0.02 0.02) = 0.000% HA THR 38 - HE21 GLN 16 21.01 +/- 3.03 0.004% * 0.0262% (0.12 0.02 0.02) = 0.000% HA CYS 121 - HE3 TRP 51 43.95 +/-10.64 0.000% * 0.0936% (0.44 0.02 0.02) = 0.000% HA CYS 121 - HE21 GLN 16 44.50 +/- 9.66 0.000% * 0.0760% (0.36 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 533 (6.92, 6.92, 119.80 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.02) kept Peak 534 (7.01, 7.00, 119.86 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.06) kept Peak 535 (7.09, 7.09, 119.91 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.17) kept Peak 536 (8.10, 6.73, 118.61 ppm): 9 chemical-shift based assignments, quality = 0.44, support = 0.0199, residual support = 0.0199: HE22 GLN 16 - QE TYR 83 9.65 +/- 2.36 57.671% * 7.0698% (0.34 0.02 0.02) = 47.684% kept HN SER 88 - QE TYR 83 12.00 +/- 1.87 27.864% * 11.2292% (0.55 0.02 0.02) = 36.593% kept HN LYS+ 110 - QE TYR 83 17.62 +/- 4.84 6.720% * 8.8923% (0.43 0.02 0.02) = 6.989% kept HN GLY 26 - QE TYR 83 23.00 +/- 6.46 5.770% * 8.1541% (0.40 0.02 0.02) = 5.503% kept HN GLY 2 - QE TYR 83 25.31 +/- 6.79 0.866% * 16.5669% (0.81 0.02 0.02) = 1.677% kept HN HIS+ 3 - QE TYR 83 23.79 +/- 6.11 0.657% * 16.5669% (0.81 0.02 0.02) = 1.273% kept HN HIS+ 5 - QE TYR 83 23.85 +/- 5.98 0.379% * 3.9252% (0.19 0.02 0.02) = 0.174% HN VAL 122 - QE TYR 83 41.17 +/- 7.83 0.029% * 19.4415% (0.95 0.02 0.02) = 0.066% HN CYS 121 - QE TYR 83 38.89 +/- 7.63 0.044% * 8.1541% (0.40 0.02 0.02) = 0.042% Distance limit 5.20 A violated in 18 structures by 3.13 A, eliminated. Peak unassigned. Peak 537 (2.45, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 538 (0.92, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 539 (7.48, 7.46, 114.83 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.44) kept Peak 540 (0.69, 6.94, 119.36 ppm): 9 chemical-shift based assignments, quality = 0.118, support = 1.85, residual support = 8.56: QG2 VAL 94 - HE21 GLN 16 4.28 +/- 1.20 49.370% * 49.7657% (0.14 1.53 8.03) = 55.971% kept QG2 ILE 101 - HE21 GLN 16 4.76 +/- 1.94 41.519% * 46.4228% (0.09 2.27 9.27) = 43.909% kept HG12 ILE 19 - HE21 GLN 16 8.83 +/- 2.07 3.429% * 0.6275% (0.14 0.02 0.02) = 0.049% QD1 ILE 19 - HE21 GLN 16 7.80 +/- 1.57 3.054% * 0.6843% (0.15 0.02 0.02) = 0.048% QG2 ILE 48 - HE21 GLN 16 8.45 +/- 1.90 1.754% * 0.3243% (0.07 0.02 0.02) = 0.013% HG LEU 67 - HE21 GLN 16 11.71 +/- 2.26 0.464% * 0.6488% (0.14 0.02 0.02) = 0.007% QG1 VAL 62 - HE21 GLN 16 11.70 +/- 2.54 0.354% * 0.2715% (0.06 0.02 0.02) = 0.002% HG2 PRO 59 - HE21 GLN 16 15.59 +/- 2.21 0.029% * 0.6275% (0.14 0.02 0.02) = 0.000% HB2 LEU 9 - HE21 GLN 16 16.29 +/- 2.65 0.027% * 0.6275% (0.14 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 1 structures by 0.05 A, kept. Peak 541 (1.23, 6.94, 119.36 ppm): 2 chemical-shift based assignments, quality = 0.139, support = 3.99, residual support = 101.5: HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 99.990% * 99.6801% (0.14 3.99 101.50) = 100.000% kept HD2 LYS+ 111 - HE21 GLN 16 24.15 +/- 4.21 0.010% * 0.3199% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 542 (1.64, 6.94, 119.36 ppm): 14 chemical-shift based assignments, quality = 0.05, support = 6.98, residual support = 542.3: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 74.355% * 43.2608% (0.03 8.48 708.91) = 76.187% kept HG12 ILE 101 - HE21 GLN 16 5.58 +/- 1.75 18.980% * 52.8688% (0.13 2.18 9.27) = 23.767% kept HB3 MET 97 - HE21 GLN 16 8.64 +/- 2.25 4.106% * 0.3675% (0.10 0.02 0.02) = 0.036% HD3 LYS+ 66 - HE21 GLN 16 9.59 +/- 1.99 1.898% * 0.0935% (0.02 0.02 0.02) = 0.004% HB2 LEU 67 - HE21 GLN 16 11.65 +/- 1.96 0.306% * 0.4852% (0.13 0.02 0.02) = 0.004% HB ILE 100 - HE21 GLN 16 11.00 +/- 2.07 0.208% * 0.4631% (0.12 0.02 0.02) = 0.002% HG3 LYS+ 78 - HE21 GLN 16 15.82 +/- 3.02 0.059% * 0.2949% (0.08 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE21 GLN 16 15.48 +/- 1.37 0.022% * 0.2274% (0.06 0.02 0.02) = 0.000% HB3 ARG+ 22 - HE21 GLN 16 17.44 +/- 1.64 0.012% * 0.4162% (0.11 0.02 0.02) = 0.000% HB2 HIS+ 8 - HE21 GLN 16 17.49 +/- 3.24 0.019% * 0.2274% (0.06 0.02 0.02) = 0.000% HG LEU 23 - HE21 GLN 16 20.09 +/- 1.51 0.004% * 0.5256% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE21 GLN 16 21.17 +/- 4.88 0.020% * 0.1061% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE21 GLN 16 21.37 +/- 4.54 0.011% * 0.1199% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 120 - HE21 GLN 16 43.04 +/-10.28 0.000% * 0.5434% (0.14 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 543 (3.12, 6.94, 119.36 ppm): 9 chemical-shift based assignments, quality = 0.157, support = 8.48, residual support = 708.9: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 89.465% * 98.8441% (0.16 8.48 708.91) = 99.992% kept HD2 ARG+ 53 - HE21 GLN 16 7.29 +/- 2.06 9.295% * 0.0583% (0.04 0.02 0.02) = 0.006% HB3 HIS+ 98 - HE21 GLN 16 10.04 +/- 2.65 0.875% * 0.1138% (0.08 0.02 0.02) = 0.001% HE3 LYS+ 72 - HE21 GLN 16 12.21 +/- 2.41 0.271% * 0.2211% (0.15 0.02 0.02) = 0.001% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.054% * 0.0636% (0.04 0.02 0.02) = 0.000% HE3 LYS+ 81 - HE21 GLN 16 19.34 +/- 2.48 0.014% * 0.2316% (0.16 0.02 0.02) = 0.000% HE3 LYS+ 108 - HE21 GLN 16 19.46 +/- 2.82 0.011% * 0.2157% (0.14 0.02 0.02) = 0.000% HD3 PRO 35 - HE21 GLN 16 17.76 +/- 2.19 0.017% * 0.0361% (0.02 0.02 0.02) = 0.000% HE3 LYS+ 117 - HE21 GLN 16 37.54 +/- 7.79 0.000% * 0.2157% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 544 (4.98, 6.94, 119.36 ppm): 2 chemical-shift based assignments, quality = 0.0882, support = 0.0199, residual support = 1.02: HA ILE 68 - HE21 GLN 16 7.47 +/- 1.84 97.941% * 74.0988% (0.09 0.02 1.02) = 99.271% kept HA PHE 34 - HE21 GLN 16 16.78 +/- 1.93 2.059% * 25.9012% (0.03 0.02 0.02) = 0.729% Distance limit 5.36 A violated in 15 structures by 2.30 A, eliminated. Peak unassigned. Peak 545 (6.94, 6.94, 119.36 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.03) kept Peak 546 (3.95, 6.73, 118.60 ppm): 10 chemical-shift based assignments, quality = 0.606, support = 0.291, residual support = 0.253: HB3 SER 77 - QE TYR 83 6.48 +/- 1.90 33.546% * 50.7310% (0.81 0.26 0.13) = 58.332% kept HA LEU 74 - QE TYR 83 5.92 +/- 2.25 41.380% * 27.7055% (0.31 0.36 0.45) = 39.295% kept HA ALA 93 - QE TYR 83 7.78 +/- 2.49 16.941% * 3.2792% (0.67 0.02 0.02) = 1.904% kept HB THR 96 - QE TYR 83 10.82 +/- 2.96 5.447% * 1.2556% (0.25 0.02 0.02) = 0.234% HD3 PRO 52 - QE TYR 83 9.18 +/- 1.65 2.125% * 2.8931% (0.59 0.02 0.02) = 0.211% HA ILE 48 - QE TYR 83 13.99 +/- 3.13 0.488% * 0.7458% (0.15 0.02 0.02) = 0.012% HA LYS+ 44 - QE TYR 83 18.02 +/- 3.28 0.065% * 4.3325% (0.88 0.02 0.02) = 0.010% HA1 GLY 114 - QE TYR 83 26.16 +/- 5.13 0.006% * 4.4759% (0.91 0.02 0.02) = 0.001% HA VAL 122 - QE TYR 83 41.34 +/- 8.42 0.001% * 2.5567% (0.52 0.02 0.02) = 0.000% HB3 CYS 121 - QE TYR 83 39.77 +/- 7.65 0.001% * 2.0246% (0.41 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 2 structures by 0.18 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 547 (4.70, 6.73, 118.60 ppm): 7 chemical-shift based assignments, quality = 0.281, support = 1.59, residual support = 29.9: HA TYR 83 - QE TYR 83 5.07 +/- 0.45 84.292% * 88.3948% (0.28 1.60 30.08) = 99.557% kept HA GLN 16 - QE TYR 83 11.23 +/- 3.55 9.264% * 3.1039% (0.79 0.02 0.02) = 0.384% HD3 PRO 52 - QE TYR 83 9.18 +/- 1.65 6.195% * 0.6368% (0.16 0.02 0.02) = 0.053% HA THR 61 - QE TYR 83 17.64 +/- 3.05 0.099% * 2.8652% (0.73 0.02 0.02) = 0.004% HA2 GLY 30 - QE TYR 83 17.74 +/- 3.58 0.098% * 1.6042% (0.41 0.02 0.02) = 0.002% HA PRO 31 - QE TYR 83 19.42 +/- 3.52 0.049% * 0.7966% (0.20 0.02 0.02) = 0.001% HA ASN 119 - QE TYR 83 35.48 +/- 6.58 0.002% * 2.5984% (0.67 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.05 A, kept. Peak 548 (0.46, 6.73, 118.58 ppm): 3 chemical-shift based assignments, quality = 0.718, support = 0.282, residual support = 0.443: QD2 LEU 74 - QE TYR 83 5.85 +/- 1.43 84.218% * 87.1946% (0.72 0.29 0.45) = 98.643% kept QG2 ILE 68 - QE TYR 83 9.13 +/- 1.92 15.611% * 6.4027% (0.75 0.02 0.02) = 1.343% kept QD2 LEU 43 - QE TYR 83 17.21 +/- 2.66 0.171% * 6.4027% (0.75 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 2 structures by 0.14 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 549 (-0.05, 6.73, 118.58 ppm): 1 chemical-shift based assignment, quality = 0.682, support = 0.02, residual support = 0.449: QD1 LEU 74 - QE TYR 83 6.58 +/- 1.69 100.000% *100.0000% (0.68 0.02 0.45) = 100.000% kept Distance limit 5.42 A violated in 13 structures by 1.42 A, eliminated. Peak unassigned. Peak 550 (2.32, 7.06, 133.69 ppm): 7 chemical-shift based assignments, quality = 0.662, support = 3.46, residual support = 30.1: O HB2 TYR 83 - QD TYR 83 2.50 +/- 0.16 99.910% * 97.1449% (0.66 3.46 30.08) = 100.000% kept HD3 PRO 52 - QD TYR 83 10.12 +/- 1.71 0.049% * 0.4684% (0.55 0.02 0.02) = 0.000% HB3 PRO 86 - QD TYR 83 10.54 +/- 0.94 0.022% * 0.8100% (0.96 0.02 0.02) = 0.000% HB2 PRO 86 - QD TYR 83 11.39 +/- 0.84 0.013% * 0.3360% (0.40 0.02 0.02) = 0.000% HA1 GLY 58 - QD TYR 83 16.28 +/- 2.87 0.003% * 0.4434% (0.52 0.02 0.02) = 0.000% HG3 GLU- 64 - QD TYR 83 20.08 +/- 3.58 0.002% * 0.5935% (0.70 0.02 0.02) = 0.000% HB2 HIS+ 3 - QD TYR 83 24.55 +/- 6.09 0.001% * 0.2038% (0.24 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.68, 7.06, 133.69 ppm): 11 chemical-shift based assignments, quality = 0.328, support = 3.01, residual support = 4.32: HG3 ARG+ 84 - QD TYR 83 5.11 +/- 0.62 89.511% * 85.8918% (0.33 1.00 3.02 4.33) = 99.777% kept T HD3 PRO 52 - QD TYR 83 10.12 +/- 1.71 2.533% * 3.0969% (0.18 10.00 0.02 0.02) = 0.102% HB2 GLU- 18 - QD TYR 83 12.92 +/- 3.04 1.443% * 1.5768% (0.91 1.00 0.02 0.02) = 0.030% HD3 LYS+ 55 - QD TYR 83 13.20 +/- 3.01 1.138% * 1.6087% (0.93 1.00 0.02 0.02) = 0.024% HD3 LYS+ 66 - QD TYR 83 12.40 +/- 2.49 1.433% * 1.0783% (0.62 1.00 0.02 0.02) = 0.020% HB3 GLU- 18 - QD TYR 83 13.75 +/- 3.15 0.790% * 1.6087% (0.93 1.00 0.02 0.02) = 0.016% HG2 LYS+ 66 - QD TYR 83 12.58 +/- 2.20 0.716% * 1.3348% (0.77 1.00 0.02 0.02) = 0.012% HB VAL 99 - QD TYR 83 14.62 +/- 2.18 0.564% * 1.6087% (0.93 1.00 0.02 0.02) = 0.012% HB3 MET 97 - QD TYR 83 13.82 +/- 3.29 1.802% * 0.2919% (0.17 1.00 0.02 0.02) = 0.007% HB2 HIS+ 8 - QD TYR 83 20.42 +/- 5.40 0.070% * 0.5686% (0.33 1.00 0.02 0.02) = 0.001% HB3 MET 126 - QD TYR 83 50.56 +/- 9.89 0.000% * 1.3348% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 2 structures by 0.27 A, kept. Peak 552 (0.90, 7.06, 133.69 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 0.75, residual support = 1.31: HG2 LYS+ 78 - QD TYR 83 6.30 +/- 2.44 28.703% * 53.0156% (0.96 0.93 2.04) = 60.116% kept QG1 VAL 80 - QD TYR 83 6.35 +/- 1.62 28.674% * 17.1467% (0.66 0.43 0.02) = 19.423% kept QG2 VAL 73 - QD TYR 83 6.15 +/- 2.06 29.192% * 16.8000% (0.51 0.55 0.39) = 19.374% kept HG LEU 74 - QD TYR 83 8.42 +/- 1.71 4.777% * 3.8436% (0.55 0.12 0.45) = 0.725% QG2 VAL 105 - QD TYR 83 9.92 +/- 3.56 5.054% * 1.1290% (0.95 0.02 0.02) = 0.225% HG13 ILE 68 - QD TYR 83 10.31 +/- 2.04 1.422% * 1.1416% (0.96 0.02 0.02) = 0.064% QD1 LEU 67 - QD TYR 83 12.29 +/- 1.96 0.449% * 1.1518% (0.96 0.02 0.02) = 0.020% QG2 VAL 87 - QD TYR 83 11.07 +/- 0.82 0.420% * 1.1493% (0.96 0.02 0.02) = 0.019% QG2 VAL 99 - QD TYR 83 12.43 +/- 2.29 0.446% * 0.5607% (0.47 0.02 0.02) = 0.010% QD1 ILE 100 - QD TYR 83 12.96 +/- 2.95 0.436% * 0.5667% (0.47 0.02 0.02) = 0.010% QG1 VAL 47 - QD TYR 83 14.58 +/- 3.12 0.191% * 1.1416% (0.96 0.02 0.02) = 0.009% QG2 VAL 47 - QD TYR 83 14.67 +/- 3.15 0.220% * 0.3929% (0.33 0.02 0.02) = 0.003% QG1 VAL 40 - QD TYR 83 20.40 +/- 3.03 0.014% * 0.3555% (0.30 0.02 0.02) = 0.000% QG1 VAL 122 - QD TYR 83 35.19 +/- 7.26 0.001% * 0.6060% (0.51 0.02 0.02) = 0.000% QG2 VAL 125 - QD TYR 83 39.54 +/- 8.81 0.001% * 0.3929% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 120 - QD TYR 83 38.83 +/- 7.84 0.000% * 0.6060% (0.51 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 1 structures by 0.08 A, kept. Peak 553 (0.46, 7.06, 133.69 ppm): 3 chemical-shift based assignments, quality = 0.741, support = 0.0199, residual support = 0.368: QD2 LEU 74 - QD TYR 83 6.57 +/- 1.52 81.961% * 32.3045% (0.74 0.02 0.45) = 81.261% kept QG2 ILE 68 - QD TYR 83 9.75 +/- 1.76 17.727% * 33.8478% (0.77 0.02 0.02) = 18.416% kept QD2 LEU 43 - QD TYR 83 17.79 +/- 3.04 0.311% * 33.8478% (0.77 0.02 0.02) = 0.323% Distance limit 5.49 A violated in 12 structures by 0.76 A, eliminated. Peak unassigned. Peak 554 (-0.05, 7.06, 133.69 ppm): 1 chemical-shift based assignment, quality = 0.7, support = 0.02, residual support = 0.449: T QD1 LEU 74 - QD TYR 83 7.26 +/- 1.95 100.000% *100.0000% (0.70 10.00 0.02 0.45) = 100.000% kept Distance limit 5.37 A violated in 15 structures by 2.06 A, eliminated. Peak unassigned. Peak 555 (7.20, 7.20, 125.23 ppm): 1 diagonal assignment: * HH2 TRP 51 - HH2 TRP 51 (1.00) kept Peak 556 (6.75, 7.33, 114.77 ppm): 6 chemical-shift based assignments, quality = 0.957, support = 1.7, residual support = 38.2: O HZ3 TRP 51 - HZ2 TRP 51 4.30 +/- 0.00 85.886% * 71.3880% (0.98 1.71 39.61) = 96.046% kept HZ3 TRP 51 - HE21 GLN 16 7.74 +/- 2.22 9.105% * 27.5743% (0.43 1.51 3.66) = 3.933% kept QE TYR 83 - HE21 GLN 16 9.55 +/- 2.08 2.842% * 0.2564% (0.30 0.02 0.02) = 0.011% QE TYR 83 - HZ2 TRP 51 11.77 +/- 2.78 0.773% * 0.5858% (0.69 0.02 0.02) = 0.007% HZ3 TRP 51 - HN ILE 48 11.59 +/- 3.21 1.243% * 0.1149% (0.13 0.02 0.30) = 0.002% QE TYR 83 - HN ILE 48 15.32 +/- 3.09 0.152% * 0.0805% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 557 (1.63, 7.19, 125.29 ppm): 13 chemical-shift based assignments, quality = 0.892, support = 1.32, residual support = 7.68: HG12 ILE 101 - HH2 TRP 51 6.15 +/- 1.37 49.017% * 42.2260% (0.95 1.22 7.16) = 71.090% kept HB ILE 100 - HH2 TRP 51 8.69 +/- 2.94 19.449% * 33.0301% (0.94 0.96 0.43) = 22.064% kept HD3 PRO 52 - HH2 TRP 51 8.21 +/- 1.09 9.408% * 20.6516% (0.16 3.61 37.40) = 6.673% kept HB3 MET 97 - HH2 TRP 51 9.44 +/- 2.42 10.343% * 0.1926% (0.26 0.02 0.02) = 0.068% HB3 LEU 17 - HH2 TRP 51 9.07 +/- 2.14 9.032% * 0.2138% (0.29 0.02 0.02) = 0.066% HB2 LEU 67 - HH2 TRP 51 14.82 +/- 2.97 0.916% * 0.6912% (0.95 0.02 0.02) = 0.022% HD3 LYS+ 32 - HH2 TRP 51 16.79 +/- 5.36 0.831% * 0.1542% (0.21 0.02 0.02) = 0.004% HG3 LYS+ 110 - HH2 TRP 51 21.09 +/- 5.84 0.385% * 0.3106% (0.43 0.02 0.02) = 0.004% HG3 LYS+ 78 - HH2 TRP 51 18.12 +/- 4.64 0.206% * 0.5786% (0.79 0.02 0.02) = 0.004% HG2 LYS+ 110 - HH2 TRP 51 21.14 +/- 5.81 0.292% * 0.3372% (0.46 0.02 0.02) = 0.003% HB3 ARG+ 22 - HH2 TRP 51 20.45 +/- 4.44 0.094% * 0.2363% (0.32 0.02 0.02) = 0.001% HG LEU 23 - HH2 TRP 51 22.83 +/- 4.11 0.028% * 0.6912% (0.95 0.02 0.02) = 0.001% HD2 LYS+ 120 - HH2 TRP 51 41.51 +/-10.28 0.001% * 0.6866% (0.94 0.02 0.02) = 0.000% Distance limit 5.12 A violated in 4 structures by 0.34 A, kept. Peak 558 (1.00, 7.19, 125.29 ppm): 4 chemical-shift based assignments, quality = 0.754, support = 0.71, residual support = 0.524: QG1 VAL 99 - HH2 TRP 51 5.10 +/- 1.98 68.812% * 14.2474% (0.88 0.26 0.13) = 45.197% kept HG LEU 74 - HH2 TRP 51 9.02 +/- 1.96 11.848% * 57.3156% (0.80 1.17 1.16) = 31.307% kept HG13 ILE 100 - HH2 TRP 51 8.59 +/- 2.68 18.660% * 27.2700% (0.46 0.96 0.43) = 23.460% kept HG2 LYS+ 20 - HH2 TRP 51 15.71 +/- 4.21 0.679% * 1.1670% (0.95 0.02 0.02) = 0.037% Distance limit 5.25 A violated in 2 structures by 0.19 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 560 (7.11, 7.32, 133.43 ppm): 1 chemical-shift based assignment, quality = 0.475, support = 0.02, residual support = 0.02: HE21 GLN 16 - QD PHE 34 13.34 +/- 1.63 100.000% *100.0000% (0.47 0.02 0.02) = 100.000% kept Distance limit 4.36 A violated in 20 structures by 8.97 A, eliminated. Peak unassigned. Peak 561 (0.01, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.738, support = 3.46, residual support = 12.1: QG2 ILE 19 - QE PHE 34 3.61 +/- 1.01 100.000% *100.0000% (0.74 3.46 12.11) = 100.000% kept Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 562 (-0.11, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 1.19, residual support = 3.86: T QD1 LEU 43 - QE PHE 34 4.78 +/- 0.76 100.000% *100.0000% (0.80 10.00 1.19 3.86) = 100.000% kept Distance limit 5.48 A violated in 0 structures by 0.02 A, kept. Peak 563 (0.01, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 1.87, residual support = 12.1: QG2 ILE 19 - QD PHE 34 4.94 +/- 0.62 100.000% *100.0000% (0.80 1.87 12.11) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 564 (-0.12, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 1.57, residual support = 3.86: T QD1 LEU 43 - QD PHE 34 5.14 +/- 0.60 100.000% *100.0000% (0.41 10.00 1.57 3.86) = 100.000% kept Distance limit 5.26 A violated in 1 structures by 0.18 A, kept. Peak 565 (3.16, 7.34, 131.42 ppm): 7 chemical-shift based assignments, quality = 0.893, support = 2.29, residual support = 39.9: T HB3 PHE 34 - QE PHE 34 4.46 +/- 0.04 78.940% * 95.7527% (0.90 10.00 2.31 40.23) = 99.284% kept HD3 PRO 35 - QE PHE 34 5.79 +/- 0.56 19.057% * 2.8412% (0.76 1.00 0.70 0.37) = 0.711% T HD3 PRO 52 - QE PHE 34 12.24 +/- 1.70 0.271% * 1.0121% (0.95 10.00 0.02 0.02) = 0.004% HB3 HIS+ 98 - QE PHE 34 15.69 +/- 5.69 1.471% * 0.0380% (0.36 1.00 0.02 0.02) = 0.001% T HA1 GLY 58 - QE PHE 34 15.49 +/- 3.25 0.104% * 0.2210% (0.21 10.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - QE PHE 34 14.77 +/- 2.95 0.150% * 0.0655% (0.62 1.00 0.02 0.02) = 0.000% HD3 ARG+ 84 - QE PHE 34 22.56 +/- 2.52 0.006% * 0.0695% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 566 (2.61, 7.34, 131.42 ppm): 7 chemical-shift based assignments, quality = 0.5, support = 2.29, residual support = 40.2: T HB2 PHE 34 - QE PHE 34 4.47 +/- 0.03 96.540% * 89.2711% (0.50 10.00 2.29 40.23) = 99.861% kept HE2 LYS+ 20 - QE PHE 34 10.45 +/- 1.96 1.507% * 7.4002% (0.93 1.00 0.89 0.12) = 0.129% T HD3 PRO 52 - QE PHE 34 12.24 +/- 1.70 0.335% * 1.3370% (0.75 10.00 0.02 0.02) = 0.005% T HA1 GLY 58 - QE PHE 34 15.49 +/- 3.25 0.138% * 1.6876% (0.95 10.00 0.02 0.02) = 0.003% HB3 ASP- 36 - QE PHE 34 9.65 +/- 1.12 1.312% * 0.0888% (0.50 1.00 0.02 0.02) = 0.001% HB2 ASP- 25 - QE PHE 34 14.17 +/- 1.97 0.149% * 0.1682% (0.94 1.00 0.02 0.02) = 0.000% HB3 ASP- 82 - QE PHE 34 20.70 +/- 3.32 0.019% * 0.0472% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 567 (2.80, 7.34, 131.42 ppm): 10 chemical-shift based assignments, quality = 0.943, support = 1.12, residual support = 16.3: T HE3 LYS+ 32 - QE PHE 34 4.50 +/- 0.99 98.021% * 94.8058% (0.94 10.00 1.12 16.30) = 99.980% kept T HD3 PRO 52 - QE PHE 34 12.24 +/- 1.70 0.661% * 1.5339% (0.86 10.00 0.02 0.02) = 0.011% T HE3 LYS+ 111 - QE PHE 34 26.97 +/- 8.41 0.255% * 1.5294% (0.85 10.00 0.02 0.02) = 0.004% T HA1 GLY 58 - QE PHE 34 15.49 +/- 3.25 0.261% * 1.4836% (0.83 10.00 0.02 0.02) = 0.004% HA2 GLY 58 - QE PHE 34 15.79 +/- 3.78 0.257% * 0.1702% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASN 57 - QE PHE 34 18.01 +/- 4.52 0.397% * 0.0765% (0.43 1.00 0.02 0.02) = 0.000% HB2 LEU 90 - QE PHE 34 20.00 +/- 4.01 0.077% * 0.1613% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASN 89 - QE PHE 34 20.48 +/- 4.05 0.054% * 0.1103% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASN 119 - QE PHE 34 38.27 +/-11.00 0.008% * 0.0765% (0.43 1.00 0.02 0.02) = 0.000% HB3 ASN 119 - QE PHE 34 38.25 +/-10.90 0.010% * 0.0526% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 569 (1.32, 7.35, 131.45 ppm): 7 chemical-shift based assignments, quality = 0.563, support = 0.02, residual support = 0.0239: T QB ALA 103 - QE PHE 34 12.30 +/- 2.84 5.707% * 79.7117% (0.72 10.00 0.02 0.02) = 63.088% kept QG2 THR 46 - QE PHE 34 7.13 +/- 2.67 56.918% * 3.0318% (0.28 1.00 0.02 0.02) = 23.931% kept HG3 LYS+ 20 - QE PHE 34 8.88 +/- 1.61 18.378% * 1.5566% (0.14 1.00 0.02 0.12) = 3.967% kept HB2 LEU 17 - QE PHE 34 10.88 +/- 1.77 6.592% * 3.3358% (0.30 1.00 0.02 0.02) = 3.049% kept QB ALA 11 - QE PHE 34 14.01 +/- 4.29 3.770% * 5.0321% (0.46 1.00 0.02 0.02) = 2.631% kept HG LEU 74 - QE PHE 34 13.14 +/- 1.66 2.512% * 5.7753% (0.53 1.00 0.02 0.02) = 2.012% kept HB2 LYS+ 55 - QE PHE 34 15.53 +/- 3.76 6.122% * 1.5566% (0.14 1.00 0.02 0.02) = 1.322% kept Distance limit 4.77 A violated in 11 structures by 1.16 A, eliminated. Peak unassigned. Peak 570 (1.32, 7.04, 130.39 ppm): 7 chemical-shift based assignments, quality = 0.211, support = 1.54, residual support = 14.4: HG3 LYS+ 20 - QE PHE 21 6.69 +/- 1.72 50.551% * 56.9379% (0.17 1.00 1.67 15.66) = 92.149% kept T QB ALA 103 - QE PHE 21 13.56 +/- 3.18 5.008% * 34.8683% (0.88 10.00 0.02 0.02) = 5.591% kept QG2 THR 46 - QE PHE 21 10.00 +/- 3.73 26.864% * 1.3262% (0.33 1.00 0.02 0.02) = 1.141% kept QB ALA 11 - QE PHE 21 13.26 +/- 4.69 13.117% * 2.2012% (0.55 1.00 0.02 0.02) = 0.924% HB2 LEU 17 - QE PHE 21 12.27 +/- 1.80 2.868% * 1.4592% (0.37 1.00 0.02 0.02) = 0.134% HG LEU 74 - QE PHE 21 14.61 +/- 2.17 0.444% * 2.5263% (0.64 1.00 0.02 0.02) = 0.036% HB2 LYS+ 55 - QE PHE 21 18.08 +/- 4.25 1.149% * 0.6809% (0.17 1.00 0.02 0.02) = 0.025% Distance limit 5.30 A violated in 2 structures by 0.46 A, kept. Peak 571 (1.63, 7.04, 130.39 ppm): 13 chemical-shift based assignments, quality = 0.704, support = 0.747, residual support = 2.59: HB3 ARG+ 22 - QE PHE 21 7.22 +/- 0.96 28.988% * 65.8122% (0.59 1.06 4.12) = 62.637% kept HG LEU 23 - QE PHE 21 6.59 +/- 1.94 50.432% * 22.1277% (0.90 0.23 0.02) = 36.639% kept HB3 MET 97 - QE PHE 21 14.00 +/- 5.88 15.216% * 1.0818% (0.52 0.02 0.02) = 0.540% HB ILE 100 - QE PHE 21 17.60 +/- 4.52 1.088% * 1.7174% (0.82 0.02 0.02) = 0.061% HB2 LEU 67 - QE PHE 21 16.04 +/- 4.47 0.823% * 1.7836% (0.85 0.02 0.02) = 0.048% HG12 ILE 101 - QE PHE 21 15.18 +/- 2.99 0.434% * 1.7836% (0.85 0.02 0.02) = 0.025% HG3 LYS+ 110 - QE PHE 21 24.11 +/- 7.91 1.334% * 0.4578% (0.22 0.02 0.02) = 0.020% HG2 LYS+ 110 - QE PHE 21 24.30 +/- 7.89 0.787% * 0.5127% (0.24 0.02 0.02) = 0.013% HB2 HIS+ 8 - QE PHE 21 19.52 +/- 5.53 0.337% * 0.6346% (0.30 0.02 0.02) = 0.007% HD3 PRO 52 - QE PHE 21 14.02 +/- 1.92 0.470% * 0.3448% (0.16 0.02 0.02) = 0.005% HG3 LYS+ 78 - QE PHE 21 23.10 +/- 4.88 0.047% * 1.1641% (0.55 0.02 0.02) = 0.002% HG3 ARG+ 84 - QE PHE 21 22.50 +/- 3.63 0.040% * 0.6346% (0.30 0.02 0.02) = 0.001% HD2 LYS+ 120 - QE PHE 21 41.49 +/-12.64 0.005% * 1.9450% (0.93 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 5 structures by 0.50 A, kept. Peak 572 (0.10, 7.04, 130.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 575 (0.01, 7.04, 130.39 ppm): 1 chemical-shift based assignment, quality = 0.879, support = 0.625, residual support = 1.04: QG2 ILE 19 - QE PHE 21 4.49 +/- 1.20 100.000% *100.0000% (0.88 0.63 1.04) = 100.000% kept Distance limit 5.32 A violated in 0 structures by 0.08 A, kept. Peaks: selected : 241 with diagonal assignment : 39 without assignment possibility : 118 with one assignment possibility : 8 with multiple assignment possibilities : 76 with given assignment possibilities : 0 with unique volume contribution : 39 with multiple volume contributions : 45 eliminated by violation filter : 14 Peaks: selected : 241 without assignment : 136 with assignment : 105 with unique assignment : 70 with multiple assignment : 35 with reference assignment : 27 with identical reference assignment : 21 with compatible reference assignment : 5 with incompatible reference assignment : 1 with additional reference assignment : 0 with additional assignment : 78 Atoms with eliminated volume contribution > 2.5: QD PHE 34 3.1 QD TYR 83 4.0 QE TYR 83 5.0 Peak 1 (4.09, 9.49, 134.56 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 2.31, residual support = 11.6: * O HA ALA 70 - HN ALA 70 2.57 +/- 0.21 99.552% * 96.8613% (0.87 2.31 11.57) = 99.998% kept HB2 SER 49 - HN ALA 70 12.46 +/- 4.22 0.285% * 0.2983% (0.31 0.02 0.02) = 0.001% HD3 PRO 52 - HN ALA 70 9.47 +/- 0.66 0.055% * 0.5204% (0.54 0.02 0.02) = 0.000% HA THR 46 - HN ALA 70 13.86 +/- 5.02 0.066% * 0.2410% (0.25 0.02 0.02) = 0.000% HA LYS+ 44 - HN ALA 70 15.28 +/- 3.96 0.016% * 0.7096% (0.73 0.02 0.02) = 0.000% HA VAL 105 - HN ALA 70 15.22 +/- 3.50 0.010% * 0.4704% (0.49 0.02 0.02) = 0.000% HB3 SER 77 - HN ALA 70 13.49 +/- 3.32 0.015% * 0.1603% (0.17 0.02 0.02) = 0.000% HA LYS+ 63 - HN ALA 70 17.21 +/- 1.54 0.001% * 0.7386% (0.76 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 2 (9.49, 9.49, 134.56 ppm): 1 diagonal assignment: * HN ALA 70 - HN ALA 70 (0.98) kept Peak 3 (4.98, 9.49, 134.56 ppm): 1 chemical-shift based assignment, quality = 0.341, support = 0.02, residual support = 0.02: HA ILE 68 - HN ALA 70 5.56 +/- 0.18 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Distance limit 4.89 A violated in 10 structures by 0.68 A, eliminated. Peak unassigned. Peak 5 (4.88, 9.49, 134.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 1.76, residual support = 2.24: * O HA SER 69 - HN ALA 70 2.25 +/- 0.02 98.233% * 98.3789% (1.00 1.76 2.24) = 99.989% kept HA THR 95 - HN ALA 70 10.68 +/- 3.02 1.637% * 0.5885% (0.53 0.02 0.02) = 0.010% HA ILE 19 - HN ALA 70 13.01 +/- 4.56 0.130% * 1.0326% (0.92 0.02 0.02) = 0.001% Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 6 (9.24, 9.25, 131.84 ppm): 1 diagonal assignment: * HN ILE 100 - HN ILE 100 (0.83) kept Peak 7 (4.68, 9.25, 131.84 ppm): 7 chemical-shift based assignments, quality = 0.875, support = 0.0199, residual support = 0.0199: HA GLN 16 - HN ILE 100 10.35 +/- 3.05 59.636% * 21.7813% (0.96 0.02 0.02) = 83.418% kept HD3 PRO 52 - HN ILE 100 11.16 +/- 1.20 32.836% * 4.1275% (0.18 0.02 0.02) = 8.704% kept HA TYR 83 - HN ILE 100 18.81 +/- 3.47 4.849% * 17.2484% (0.76 0.02 0.02) = 5.371% kept HA THR 61 - HN ILE 100 21.13 +/- 3.81 1.237% * 22.3700% (0.99 0.02 0.02) = 1.777% kept HA ASP- 36 - HN ILE 100 25.38 +/- 6.12 1.214% * 6.2752% (0.28 0.02 0.02) = 0.489% HA ASN 119 - HN ILE 100 36.02 +/- 8.09 0.145% * 22.5697% (1.00 0.02 0.02) = 0.211% HA LYS+ 120 - HN ILE 100 38.36 +/- 8.51 0.082% * 5.6278% (0.25 0.02 0.02) = 0.030% Distance limit 4.11 A violated in 20 structures by 4.86 A, eliminated. Peak unassigned. Peak 8 (0.90, 9.25, 131.84 ppm): 16 chemical-shift based assignments, quality = 0.486, support = 3.54, residual support = 12.0: * QG2 VAL 99 - HN ILE 100 3.39 +/- 0.74 66.966% * 40.8836% (0.48 3.18 10.55) = 61.881% kept QD1 ILE 100 - HN ILE 100 4.08 +/- 0.45 31.249% * 53.9447% (0.49 4.15 14.47) = 38.101% kept QG1 VAL 47 - HN ILE 100 15.46 +/- 4.45 1.101% * 0.5243% (0.99 0.02 0.02) = 0.013% QG2 VAL 105 - HN ILE 100 11.63 +/- 2.65 0.189% * 0.5185% (0.98 0.02 0.02) = 0.002% QG2 VAL 73 - HN ILE 100 10.53 +/- 1.95 0.209% * 0.2783% (0.52 0.02 0.02) = 0.001% QG2 VAL 47 - HN ILE 100 15.86 +/- 3.80 0.139% * 0.1804% (0.34 0.02 0.02) = 0.001% HG LEU 74 - HN ILE 100 11.45 +/- 0.79 0.059% * 0.3010% (0.57 0.02 0.02) = 0.000% HG13 ILE 68 - HN ILE 100 14.05 +/- 1.43 0.027% * 0.5243% (0.99 0.02 0.02) = 0.000% QG1 VAL 80 - HN ILE 100 13.92 +/- 2.71 0.028% * 0.3634% (0.68 0.02 0.02) = 0.000% QD1 LEU 67 - HN ILE 100 16.29 +/- 1.81 0.012% * 0.5290% (1.00 0.02 0.02) = 0.000% QG1 VAL 40 - HN ILE 100 21.46 +/- 5.23 0.017% * 0.1633% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ILE 100 18.02 +/- 4.04 0.004% * 0.5243% (0.99 0.02 0.02) = 0.000% QG2 VAL 87 - HN ILE 100 23.26 +/- 2.62 0.001% * 0.5278% (0.99 0.02 0.02) = 0.000% QG1 VAL 122 - HN ILE 100 36.63 +/- 8.39 0.000% * 0.2783% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN ILE 100 39.68 +/- 9.28 0.000% * 0.2783% (0.52 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 100 41.75 +/-10.08 0.000% * 0.1804% (0.34 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 9 (1.64, 9.25, 131.84 ppm): 13 chemical-shift based assignments, quality = 0.644, support = 3.65, residual support = 14.4: * O HB ILE 100 - HN ILE 100 2.65 +/- 0.29 98.100% * 55.1489% (0.64 3.67 14.47) = 98.744% kept HG12 ILE 101 - HN ILE 100 6.41 +/- 1.16 1.628% * 42.2215% (0.68 2.64 7.70) = 1.255% kept HB3 MET 97 - HN ILE 100 8.54 +/- 0.75 0.114% * 0.3377% (0.72 0.02 0.02) = 0.001% HB2 HIS+ 8 - HN ILE 100 17.16 +/- 6.93 0.058% * 0.2263% (0.48 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN ILE 100 18.75 +/- 5.86 0.053% * 0.0629% (0.13 0.02 0.02) = 0.000% HD3 PRO 52 - HN ILE 100 11.16 +/- 1.20 0.028% * 0.0789% (0.17 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN ILE 100 20.50 +/- 4.91 0.003% * 0.3723% (0.80 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN ILE 100 18.68 +/- 3.38 0.005% * 0.2263% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN ILE 100 18.06 +/- 4.35 0.004% * 0.1745% (0.37 0.02 0.02) = 0.000% HB2 LEU 67 - HN ILE 100 19.06 +/- 1.81 0.001% * 0.3194% (0.68 0.02 0.02) = 0.000% HG LEU 23 - HN ILE 100 23.15 +/- 4.81 0.001% * 0.3554% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 66 - HN ILE 100 16.85 +/- 2.29 0.003% * 0.1035% (0.22 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN ILE 100 39.54 +/- 9.26 0.000% * 0.3723% (0.80 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 10 (1.02, 9.25, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.813, support = 3.61, residual support = 11.8: QG1 VAL 99 - HN ILE 100 3.60 +/- 0.53 72.334% * 43.2470% (0.72 3.68 10.55) = 66.944% kept * HG13 ILE 100 - HN ILE 100 4.27 +/- 0.43 27.425% * 56.3231% (1.00 3.48 14.47) = 33.055% kept HG LEU 74 - HN ILE 100 11.45 +/- 0.79 0.099% * 0.2846% (0.87 0.02 0.02) = 0.001% HG2 LYS+ 20 - HN ILE 100 16.25 +/- 4.18 0.143% * 0.1453% (0.45 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 11 (9.07, 9.25, 131.84 ppm): 2 chemical-shift based assignments, quality = 0.961, support = 0.02, residual support = 0.02: HN GLU- 54 - HN ILE 100 12.51 +/- 2.64 93.192% * 9.3891% (0.98 1.00 0.02 0.02) = 58.650% kept T HN LYS+ 66 - HN ILE 100 20.05 +/- 2.59 6.808% * 90.6109% (0.94 10.00 0.02 0.02) = 41.350% kept Distance limit 4.66 A violated in 20 structures by 7.69 A, eliminated. Peak unassigned. Peak 12 (4.46, 9.25, 131.84 ppm): 12 chemical-shift based assignments, quality = 0.876, support = 3.53, residual support = 12.1: O HA VAL 99 - HN ILE 100 2.37 +/- 0.08 74.674% * 32.3455% (0.80 2.81 10.55) = 59.818% kept * O HA ILE 100 - HN ILE 100 2.86 +/- 0.04 24.634% * 65.8562% (1.00 4.59 14.47) = 40.177% kept HA ILE 101 - HN ILE 100 5.22 +/- 0.10 0.657% * 0.2864% (0.99 0.02 7.70) = 0.005% HA ALA 103 - HN ILE 100 11.85 +/- 0.43 0.005% * 0.2715% (0.94 0.02 0.02) = 0.000% HA GLU- 50 - HN ILE 100 14.14 +/- 2.50 0.004% * 0.2650% (0.92 0.02 0.02) = 0.000% HA VAL 73 - HN ILE 100 12.87 +/- 1.71 0.005% * 0.1836% (0.64 0.02 0.02) = 0.000% HD3 PRO 52 - HN ILE 100 11.16 +/- 1.20 0.008% * 0.0833% (0.29 0.02 0.02) = 0.000% HA ASN 76 - HN ILE 100 13.10 +/- 3.45 0.010% * 0.0639% (0.22 0.02 0.02) = 0.000% HA LYS+ 32 - HN ILE 100 19.65 +/- 3.83 0.001% * 0.2770% (0.96 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 100 20.24 +/- 5.91 0.002% * 0.0388% (0.13 0.02 0.02) = 0.000% HA PRO 86 - HN ILE 100 24.50 +/- 3.07 0.000% * 0.2845% (0.99 0.02 0.02) = 0.000% HB THR 24 - HN ILE 100 25.93 +/- 6.53 0.000% * 0.0443% (0.15 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 13 (0.77, 9.25, 131.84 ppm): 5 chemical-shift based assignments, quality = 0.797, support = 3.37, residual support = 14.5: * HG12 ILE 100 - HN ILE 100 4.32 +/- 0.57 42.119% * 80.5712% (1.00 3.12 14.47) = 75.807% kept QD1 ILE 100 - HN ILE 100 4.08 +/- 0.45 57.692% * 18.7715% (0.17 4.15 14.47) = 24.192% kept HG LEU 74 - HN ILE 100 11.45 +/- 0.79 0.145% * 0.1196% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 44 - HN ILE 100 20.74 +/- 4.88 0.031% * 0.4473% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ILE 100 17.25 +/- 2.07 0.014% * 0.0903% (0.17 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 14 (9.28, 9.29, 130.07 ppm): 1 diagonal assignment: * HN LEU 23 - HN LEU 23 (0.90) kept Peak 15 (5.17, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.606, support = 2.68, residual support = 5.85: * O HA ARG+ 22 - HN LEU 23 2.25 +/- 0.02 100.000% *100.0000% (0.61 2.68 5.85) = 100.000% kept Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 16 (1.63, 9.29, 130.07 ppm): 14 chemical-shift based assignments, quality = 0.89, support = 3.32, residual support = 14.2: HG LEU 23 - HN LEU 23 3.54 +/- 1.01 71.847% * 64.3241% (0.96 3.35 15.90) = 83.247% kept * HB3 ARG+ 22 - HN LEU 23 4.49 +/- 0.18 28.021% * 33.1905% (0.53 3.17 5.85) = 16.752% kept HB3 MET 97 - HN LEU 23 20.61 +/- 5.59 0.047% * 0.1784% (0.45 0.02 0.02) = 0.000% HB ILE 100 - HN LEU 23 22.79 +/- 5.64 0.014% * 0.3569% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LEU 23 28.21 +/- 6.61 0.006% * 0.2574% (0.65 0.02 0.02) = 0.000% HG12 ILE 101 - HN LEU 23 20.89 +/- 3.50 0.004% * 0.3673% (0.92 0.02 0.02) = 0.000% HB3 LEU 17 - HN LEU 23 18.04 +/- 2.10 0.022% * 0.0697% (0.17 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 23 22.81 +/- 4.49 0.004% * 0.3673% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LEU 23 28.28 +/- 9.40 0.012% * 0.1106% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LEU 23 28.43 +/- 9.37 0.010% * 0.1228% (0.31 0.02 0.02) = 0.000% HB2 HIS+ 8 - HN LEU 23 24.02 +/- 6.51 0.005% * 0.0992% (0.25 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 23 20.34 +/- 2.05 0.006% * 0.0664% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN LEU 23 27.66 +/- 5.55 0.003% * 0.0992% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN LEU 23 46.30 +/-14.25 0.000% * 0.3901% (0.98 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 17 (1.92, 9.29, 130.07 ppm): 15 chemical-shift based assignments, quality = 0.998, support = 3.8, residual support = 15.9: O HB2 LEU 23 - HN LEU 23 2.87 +/- 0.36 92.910% * 95.8066% (1.00 3.80 15.90) = 99.964% kept HB ILE 29 - HN LEU 23 5.76 +/- 1.61 7.045% * 0.4525% (0.90 0.02 0.02) = 0.036% HG3 PRO 31 - HN LEU 23 13.23 +/- 2.06 0.027% * 0.0884% (0.17 0.02 0.02) = 0.000% HB3 GLN 102 - HN LEU 23 22.56 +/- 5.92 0.005% * 0.3664% (0.73 0.02 0.02) = 0.000% HB3 PRO 35 - HN LEU 23 19.07 +/- 2.99 0.002% * 0.4946% (0.98 0.02 0.02) = 0.000% HG2 PRO 112 - HN LEU 23 31.01 +/-10.44 0.003% * 0.2857% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LEU 23 25.99 +/- 4.92 0.001% * 0.4525% (0.90 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LEU 23 23.58 +/- 3.82 0.002% * 0.1894% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 23 20.34 +/- 2.05 0.001% * 0.1542% (0.31 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LEU 23 23.90 +/- 3.59 0.001% * 0.3466% (0.69 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LEU 23 25.81 +/- 4.44 0.000% * 0.5034% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN LEU 23 24.83 +/- 4.49 0.002% * 0.1123% (0.22 0.02 0.02) = 0.000% HB2 PRO 116 - HN LEU 23 36.87 +/-11.97 0.000% * 0.3264% (0.65 0.02 0.02) = 0.000% HB3 MET 118 - HN LEU 23 41.12 +/-12.72 0.000% * 0.2655% (0.53 0.02 0.02) = 0.000% HB3 CYS 123 - HN LEU 23 51.82 +/-14.76 0.000% * 0.1557% (0.31 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 18 (0.27, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.375, support = 2.94, residual support = 15.9: QD2 LEU 23 - HN LEU 23 3.85 +/- 0.79 100.000% *100.0000% (0.37 2.94 15.90) = 100.000% kept Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 19 (3.28, 9.29, 130.07 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 2.24, residual support = 15.9: * O HA LEU 23 - HN LEU 23 2.80 +/- 0.17 99.996% * 97.1650% (1.00 2.24 15.90) = 100.000% kept HD3 PRO 52 - HN LEU 23 20.34 +/- 2.05 0.001% * 0.8596% (0.99 0.02 0.02) = 0.000% HD3 ARG+ 53 - HN LEU 23 23.11 +/- 3.85 0.001% * 0.8493% (0.98 0.02 0.02) = 0.000% HE3 LYS+ 63 - HN LEU 23 26.08 +/- 5.35 0.001% * 0.8588% (0.99 0.02 0.02) = 0.000% HE3 LYS+ 66 - HN LEU 23 23.45 +/- 4.71 0.001% * 0.2674% (0.31 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.38, 9.29, 130.07 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 2.65, residual support = 5.85: * HG3 ARG+ 22 - HN LEU 23 3.79 +/- 0.67 93.050% * 90.7249% (0.45 2.65 5.85) = 99.939% kept HB3 LYS+ 20 - HN LEU 23 8.87 +/- 0.74 0.960% * 1.4983% (0.98 0.02 0.02) = 0.017% HB2 LYS+ 20 - HN LEU 23 8.82 +/- 0.68 0.900% * 1.4459% (0.94 0.02 0.02) = 0.015% HD3 LYS+ 20 - HN LEU 23 9.16 +/- 1.84 1.696% * 0.6853% (0.45 0.02 0.02) = 0.014% HG3 LYS+ 20 - HN LEU 23 8.02 +/- 1.35 3.160% * 0.3025% (0.20 0.02 0.02) = 0.011% QG2 THR 39 - HN LEU 23 17.95 +/- 4.62 0.110% * 1.4983% (0.98 0.02 0.02) = 0.002% HG13 ILE 19 - HN LEU 23 12.95 +/- 0.93 0.085% * 0.6284% (0.41 0.02 0.02) = 0.001% QB ALA 91 - HN LEU 23 20.58 +/- 4.57 0.021% * 0.9888% (0.65 0.02 0.02) = 0.000% HG LEU 74 - HN LEU 23 20.64 +/- 2.51 0.016% * 0.7525% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN LEU 23 44.84 +/-14.02 0.001% * 1.4751% (0.96 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 21 (1.74, 9.29, 130.07 ppm): 9 chemical-shift based assignments, quality = 0.583, support = 0.02, residual support = 0.02: HB3 GLU- 50 - HN LEU 23 19.56 +/- 3.78 16.742% * 21.1610% (0.80 0.02 0.02) = 31.377% kept HB VAL 94 - HN LEU 23 20.33 +/- 3.74 13.408% * 18.1529% (0.69 0.02 0.02) = 21.556% kept HB2 HIS+ 7 - HN LEU 23 25.02 +/- 6.13 9.218% * 17.0957% (0.65 0.02 0.02) = 13.957% kept HB ILE 48 - HN LEU 23 20.89 +/- 3.46 11.658% * 9.0144% (0.34 0.02 0.02) = 9.307% kept HB2 GLN 16 - HN LEU 23 18.40 +/- 2.64 18.900% * 5.2299% (0.20 0.02 0.02) = 8.754% kept HD3 PRO 52 - HN LEU 23 20.34 +/- 2.05 8.823% * 5.6634% (0.21 0.02 0.02) = 4.426% kept HB2 ARG+ 84 - HN LEU 23 28.40 +/- 5.70 3.107% * 16.0287% (0.61 0.02 0.02) = 4.411% kept HG2 LYS+ 108 - HN LEU 23 27.31 +/- 7.98 10.497% * 4.0775% (0.15 0.02 0.02) = 3.791% kept HB3 ARG+ 53 - HN LEU 23 22.96 +/- 3.58 7.646% * 3.5765% (0.14 0.02 0.02) = 2.422% kept Distance limit 5.14 A violated in 20 structures by 8.32 A, eliminated. Peak unassigned. Peak 22 (9.07, 9.08, 129.85 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (0.94) kept Peak 23 (4.18, 9.08, 129.85 ppm): 8 chemical-shift based assignments, quality = 0.658, support = 0.0198, residual support = 0.0239: HA GLU- 64 - HN LYS+ 66 5.81 +/- 0.44 85.835% * 20.5898% (0.68 0.02 0.02) = 93.005% kept HA LYS+ 44 - HN LYS+ 66 12.42 +/- 2.85 6.355% * 9.3661% (0.31 0.02 0.02) = 3.132% kept HD3 PRO 52 - HN LYS+ 66 10.48 +/- 1.05 3.758% * 14.0872% (0.47 0.02 0.17) = 2.786% kept HB3 HIS+ 14 - HN LYS+ 66 18.95 +/- 4.26 2.896% * 4.6249% (0.15 0.02 0.02) = 0.705% HA VAL 73 - HN LYS+ 66 13.07 +/- 1.89 0.979% * 5.4071% (0.18 0.02 0.02) = 0.279% HA ASP- 82 - HN LYS+ 66 19.86 +/- 3.22 0.111% * 12.3229% (0.41 0.02 0.02) = 0.072% HA GLU- 109 - HN LYS+ 66 25.78 +/- 5.46 0.065% * 5.9319% (0.20 0.02 0.02) = 0.020% HA MET 126 - HN LYS+ 66 60.66 +/-13.08 0.000% * 27.6700% (0.92 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 19 structures by 1.90 A, eliminated. Peak unassigned. Peak 24 (0.72, 9.08, 129.85 ppm): 12 chemical-shift based assignments, quality = 0.529, support = 3.56, residual support = 11.2: * HG3 LYS+ 66 - HN LYS+ 66 3.84 +/- 0.78 81.800% * 61.7682% (0.52 3.70 11.64) = 94.877% kept QG2 ILE 48 - HN LYS+ 66 6.47 +/- 1.39 9.125% * 19.1510% (0.80 0.75 0.20) = 3.281% kept HG LEU 67 - HN LYS+ 66 7.45 +/- 1.11 6.344% * 15.2889% (0.34 1.41 8.75) = 1.821% kept QD1 ILE 68 - HN LYS+ 66 8.38 +/- 1.05 1.125% * 0.5507% (0.86 0.02 0.45) = 0.012% HG2 PRO 59 - HN LYS+ 66 9.98 +/- 2.42 1.095% * 0.2383% (0.37 0.02 0.02) = 0.005% QG2 VAL 40 - HN LYS+ 66 15.66 +/- 3.36 0.123% * 0.6293% (0.99 0.02 0.02) = 0.001% QG2 ILE 101 - HN LYS+ 66 12.63 +/- 1.87 0.175% * 0.4361% (0.68 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 66 11.49 +/- 1.34 0.191% * 0.0998% (0.16 0.02 0.02) = 0.000% QD2 LEU 9 - HN LYS+ 66 21.75 +/- 4.39 0.009% * 0.5507% (0.86 0.02 0.02) = 0.000% QD1 LEU 9 - HN LYS+ 66 21.68 +/- 4.98 0.008% * 0.4361% (0.68 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN LYS+ 66 47.26 +/-11.83 0.001% * 0.6127% (0.96 0.02 0.02) = 0.000% HB2 LEU 9 - HN LYS+ 66 24.99 +/- 5.16 0.003% * 0.2383% (0.37 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.06 A, kept. Peak 25 (1.65, 9.08, 129.85 ppm): 16 chemical-shift based assignments, quality = 0.366, support = 2.63, residual support = 11.4: HG2 LYS+ 66 - HN LYS+ 66 4.15 +/- 0.49 56.131% * 32.0751% (0.31 2.98 11.64) = 55.291% kept HD3 LYS+ 66 - HN LYS+ 66 4.85 +/- 1.05 32.188% * 35.4750% (0.45 2.27 11.64) = 35.067% kept HB2 LEU 67 - HN LYS+ 66 5.97 +/- 0.61 11.170% * 28.1016% (0.41 1.96 8.75) = 9.640% kept HD3 PRO 52 - HN LYS+ 66 10.48 +/- 1.05 0.298% * 0.1201% (0.17 0.02 0.17) = 0.001% HB3 MET 97 - HN LYS+ 66 17.97 +/- 3.09 0.023% * 0.6592% (0.94 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN LYS+ 66 20.93 +/- 3.65 0.025% * 0.5326% (0.76 0.02 0.02) = 0.000% HG12 ILE 101 - HN LYS+ 66 15.56 +/- 1.94 0.032% * 0.2865% (0.41 0.02 0.02) = 0.000% HB2 GLU- 18 - HN LYS+ 66 14.91 +/- 2.52 0.058% * 0.1220% (0.17 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 66 15.45 +/- 2.72 0.040% * 0.1075% (0.15 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN LYS+ 66 23.71 +/- 4.02 0.006% * 0.6831% (0.98 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 66 24.93 +/- 4.87 0.008% * 0.3392% (0.48 0.02 0.02) = 0.000% HB ILE 100 - HN LYS+ 66 21.18 +/- 2.80 0.008% * 0.2616% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LYS+ 66 20.39 +/- 4.07 0.010% * 0.1220% (0.17 0.02 0.02) = 0.000% HB2 HIS+ 8 - HN LYS+ 66 25.46 +/- 4.32 0.002% * 0.5326% (0.76 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN LYS+ 66 47.53 +/-12.24 0.001% * 0.3667% (0.52 0.02 0.02) = 0.000% HB3 MET 126 - HN LYS+ 66 61.56 +/-13.33 0.000% * 0.2151% (0.31 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 26 (1.84, 9.08, 129.85 ppm): 11 chemical-shift based assignments, quality = 0.995, support = 2.48, residual support = 11.6: * O HB2 LYS+ 66 - HN LYS+ 66 2.84 +/- 0.45 99.669% * 95.5168% (1.00 2.48 11.64) = 99.998% kept HB2 PRO 59 - HN LYS+ 66 10.77 +/- 2.32 0.114% * 0.6421% (0.83 0.02 0.02) = 0.001% HB3 PRO 59 - HN LYS+ 66 10.98 +/- 2.15 0.069% * 0.7419% (0.96 0.02 0.02) = 0.001% HD3 PRO 52 - HN LYS+ 66 10.48 +/- 1.05 0.071% * 0.2015% (0.26 0.02 0.17) = 0.000% HB3 LYS+ 72 - HN LYS+ 66 14.55 +/- 2.68 0.023% * 0.6156% (0.80 0.02 0.02) = 0.000% HB2 PRO 104 - HN LYS+ 66 15.53 +/- 3.34 0.017% * 0.5875% (0.76 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 66 13.96 +/- 2.70 0.022% * 0.3742% (0.48 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 66 15.15 +/- 2.99 0.013% * 0.1712% (0.22 0.02 0.02) = 0.000% HG3 PRO 112 - HN LYS+ 66 30.04 +/- 7.00 0.001% * 0.7419% (0.96 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 66 26.17 +/- 5.60 0.001% * 0.1186% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 66 42.13 +/- 8.46 0.000% * 0.2885% (0.37 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 27 (4.42, 9.08, 129.85 ppm): 9 chemical-shift based assignments, quality = 0.941, support = 2.89, residual support = 11.6: * O HA LYS+ 66 - HN LYS+ 66 2.87 +/- 0.04 99.912% * 96.1503% (0.94 2.89 11.64) = 100.000% kept HD3 PRO 52 - HN LYS+ 66 10.48 +/- 1.05 0.055% * 0.2193% (0.31 0.02 0.17) = 0.000% HA VAL 73 - HN LYS+ 66 13.07 +/- 1.89 0.017% * 0.5984% (0.85 0.02 0.02) = 0.000% HA HIS+ 14 - HN LYS+ 66 17.89 +/- 3.40 0.013% * 0.5371% (0.76 0.02 0.02) = 0.000% HA LYS+ 111 - HN LYS+ 66 29.40 +/- 5.82 0.000% * 0.6096% (0.86 0.02 0.02) = 0.000% HA VAL 99 - HN LYS+ 66 19.91 +/- 2.71 0.002% * 0.1231% (0.17 0.02 0.02) = 0.000% HB THR 24 - HN LYS+ 66 29.40 +/- 5.22 0.000% * 0.5870% (0.83 0.02 0.02) = 0.000% HA THR 24 - HN LYS+ 66 28.78 +/- 4.72 0.000% * 0.5103% (0.72 0.02 0.02) = 0.000% HA CYS 121 - HN LYS+ 66 49.25 +/-11.62 0.000% * 0.6648% (0.94 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 28 (0.54, 9.08, 129.85 ppm): 2 chemical-shift based assignments, quality = 0.637, support = 0.02, residual support = 0.02: QD1 ILE 101 - HN LYS+ 66 12.44 +/- 1.36 78.446% * 31.7201% (0.45 0.02 0.02) = 62.836% kept HG13 ILE 101 - HN LYS+ 66 15.68 +/- 2.18 21.554% * 68.2799% (0.96 0.02 0.02) = 37.164% kept Distance limit 4.94 A violated in 20 structures by 6.99 A, eliminated. Peak unassigned. Peak 29 (9.24, 9.08, 129.85 ppm): 1 chemical-shift based assignment, quality = 0.919, support = 0.02, residual support = 0.02: T HN ILE 100 - HN LYS+ 66 20.05 +/- 2.59 100.000% *100.0000% (0.92 10.00 0.02 0.02) = 100.000% kept Distance limit 5.18 A violated in 20 structures by 14.87 A, eliminated. Peak unassigned. Peak 30 (4.17, 8.45, 129.16 ppm): 7 chemical-shift based assignments, quality = 0.151, support = 4.43, residual support = 38.5: * O HA VAL 73 - HN LEU 74 2.25 +/- 0.06 98.262% * 24.0184% (0.13 4.46 16.49) = 94.871% kept HD3 PRO 52 - HN LEU 74 4.94 +/- 0.85 1.704% * 74.8807% (0.48 3.92 445.64) = 5.129% kept HA2 GLY 71 - HN LEU 74 8.87 +/- 0.74 0.032% * 0.1227% (0.15 0.02 0.02) = 0.000% HA LYS+ 44 - HN LEU 74 16.38 +/- 2.54 0.001% * 0.2949% (0.37 0.02 0.02) = 0.000% HB2 SER 88 - HN LEU 74 17.26 +/- 2.43 0.001% * 0.2455% (0.31 0.02 0.02) = 0.000% HA GLU- 64 - HN LEU 74 17.76 +/- 2.42 0.001% * 0.1393% (0.17 0.02 0.02) = 0.000% HA MET 126 - HN LEU 74 55.89 +/-10.23 0.000% * 0.2985% (0.37 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 31 (0.91, 8.45, 129.16 ppm): 15 chemical-shift based assignments, quality = 0.637, support = 5.42, residual support = 63.2: HG LEU 74 - HN LEU 74 2.88 +/- 0.86 37.397% * 48.2734% (0.59 6.70 96.96) = 58.087% kept * QG2 VAL 73 - HN LEU 74 3.17 +/- 0.62 24.434% * 41.3586% (0.83 4.07 16.49) = 32.516% kept QD1 LEU 17 - HN LEU 74 3.39 +/- 1.45 34.695% * 8.3953% (0.31 2.24 16.32) = 9.372% kept HG13 ILE 68 - HN LEU 74 5.38 +/- 1.31 2.970% * 0.2247% (0.91 0.02 9.71) = 0.021% HG2 LYS+ 78 - HN LEU 74 11.18 +/- 2.44 0.123% * 0.2247% (0.91 0.02 0.02) = 0.001% QG2 VAL 99 - HN LEU 74 9.78 +/- 1.42 0.071% * 0.1949% (0.79 0.02 0.02) = 0.000% QG1 VAL 80 - HN LEU 74 9.98 +/- 2.11 0.111% * 0.0913% (0.37 0.02 0.02) = 0.000% QG2 VAL 105 - HN LEU 74 9.72 +/- 2.69 0.045% * 0.1860% (0.76 0.02 0.02) = 0.000% QG1 VAL 105 - HN LEU 74 8.69 +/- 2.63 0.098% * 0.0677% (0.27 0.02 0.02) = 0.000% QD1 LEU 67 - HN LEU 74 10.24 +/- 1.24 0.027% * 0.2111% (0.86 0.02 2.05) = 0.000% QG1 VAL 47 - HN LEU 74 12.53 +/- 2.00 0.013% * 0.1949% (0.79 0.02 0.02) = 0.000% QD1 ILE 100 - HN LEU 74 11.27 +/- 1.50 0.014% * 0.0951% (0.39 0.02 0.02) = 0.000% QG2 VAL 87 - HN LEU 74 16.27 +/- 1.93 0.002% * 0.2183% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN LEU 74 43.08 +/- 8.50 0.000% * 0.2033% (0.83 0.02 0.02) = 0.000% QG1 VAL 122 - HN LEU 74 39.38 +/- 7.74 0.000% * 0.0607% (0.25 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 32 (0.71, 8.45, 129.16 ppm): 14 chemical-shift based assignments, quality = 0.254, support = 4.98, residual support = 66.8: * HG LEU 74 - HN LEU 74 2.88 +/- 0.86 58.252% * 24.6421% (0.13 6.70 96.96) = 66.882% kept QG2 VAL 94 - HN LEU 74 3.74 +/- 1.52 31.762% * 16.7597% (0.41 1.50 6.07) = 24.802% kept QG2 ILE 101 - HN LEU 74 6.11 +/- 1.44 2.619% * 47.9009% (0.97 1.80 3.34) = 5.845% kept QD1 ILE 68 - HN LEU 74 5.01 +/- 1.20 7.082% * 7.4738% (0.27 0.99 9.71) = 2.466% kept QG2 ILE 48 - HN LEU 74 9.69 +/- 2.12 0.130% * 0.5018% (0.91 0.02 0.02) = 0.003% QD1 ILE 19 - HN LEU 74 10.33 +/- 1.00 0.065% * 0.2646% (0.48 0.02 0.02) = 0.001% HG LEU 67 - HN LEU 74 11.87 +/- 1.24 0.020% * 0.5018% (0.91 0.02 2.05) = 0.000% HG12 ILE 19 - HN LEU 74 11.71 +/- 1.99 0.048% * 0.2040% (0.37 0.02 0.02) = 0.000% HG2 PRO 59 - HN LEU 74 15.87 +/- 2.15 0.005% * 0.5142% (0.94 0.02 0.02) = 0.000% QD2 LEU 9 - HN LEU 74 16.43 +/- 3.15 0.008% * 0.1511% (0.27 0.02 0.02) = 0.000% HB2 LEU 9 - HN LEU 74 18.52 +/- 3.43 0.002% * 0.5142% (0.94 0.02 0.02) = 0.000% QG2 VAL 40 - HN LEU 74 19.22 +/- 2.97 0.003% * 0.2646% (0.48 0.02 0.02) = 0.000% QD1 LEU 9 - HN LEU 74 16.58 +/- 3.21 0.005% * 0.0839% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN LEU 74 42.47 +/- 8.00 0.000% * 0.2235% (0.41 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 33 (8.45, 8.45, 129.16 ppm): 1 diagonal assignment: HN LEU 74 - HN LEU 74 (0.94) kept Reference assignment not found: HN GLU- 75 - HN LEU 74 Peak 34 (1.23, 8.45, 129.16 ppm): 2 chemical-shift based assignments, quality = 0.879, support = 6.7, residual support = 97.0: HG LEU 74 - HN LEU 74 2.88 +/- 0.86 99.996% * 99.7832% (0.88 6.70 96.96) = 100.000% kept HD2 LYS+ 111 - HN LEU 74 23.57 +/- 3.95 0.004% * 0.2168% (0.64 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 35 (0.45, 8.45, 129.16 ppm): 3 chemical-shift based assignments, quality = 0.989, support = 5.1, residual support = 96.9: * QD2 LEU 74 - HN LEU 74 2.86 +/- 0.93 94.150% * 99.4645% (0.99 5.10 96.96) = 99.976% kept QG2 ILE 68 - HN LEU 74 6.60 +/- 1.21 5.843% * 0.3891% (0.99 0.02 9.71) = 0.024% QD2 LEU 43 - HN LEU 74 16.27 +/- 1.88 0.007% * 0.1464% (0.37 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 36 (3.94, 8.45, 129.16 ppm): 12 chemical-shift based assignments, quality = 0.752, support = 4.15, residual support = 106.1: O HA LEU 74 - HN LEU 74 2.70 +/- 0.22 79.755% * 48.4575% (0.76 4.25 96.96) = 93.883% kept HD3 PRO 52 - HN LEU 74 4.94 +/- 0.85 3.660% * 37.9503% (0.64 3.92 445.64) = 3.374% kept HB3 SER 77 - HN LEU 74 6.60 +/- 2.54 9.310% * 12.0632% (0.78 1.03 0.02) = 2.728% kept HA ALA 93 - HN LEU 74 6.40 +/- 2.00 4.879% * 0.0922% (0.31 0.02 0.02) = 0.011% HB2 SER 77 - HN LEU 74 7.37 +/- 2.60 1.904% * 0.0461% (0.15 0.02 0.02) = 0.002% HB THR 96 - HN LEU 74 8.14 +/- 2.06 0.278% * 0.2051% (0.68 0.02 0.02) = 0.001% HA THR 96 - HN LEU 74 8.51 +/- 1.77 0.191% * 0.0591% (0.20 0.02 0.02) = 0.000% HA ILE 48 - HN LEU 74 11.82 +/- 2.22 0.020% * 0.0573% (0.19 0.02 0.02) = 0.000% HA LYS+ 44 - HN LEU 74 16.38 +/- 2.54 0.003% * 0.2785% (0.92 0.02 0.02) = 0.000% HA1 GLY 114 - HN LEU 74 28.29 +/- 4.60 0.000% * 0.2494% (0.83 0.02 0.02) = 0.000% HA VAL 122 - HN LEU 74 45.97 +/- 9.40 0.000% * 0.2825% (0.94 0.02 0.02) = 0.000% HB3 CYS 121 - HN LEU 74 44.09 +/- 8.12 0.000% * 0.2590% (0.86 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 37 (4.96, 8.45, 129.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (8.90, 8.91, 128.65 ppm): 1 diagonal assignment: * HN GLN 102 - HN GLN 102 (0.92) kept Peak 39 (4.92, 8.91, 128.65 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 4.34, residual support = 17.2: * O HA GLN 102 - HN GLN 102 2.87 +/- 0.05 99.962% * 99.1022% (1.00 4.34 17.18) = 100.000% kept HA HIS+ 98 - HN GLN 102 10.89 +/- 0.42 0.035% * 0.4409% (0.96 0.02 0.02) = 0.000% HA ALA 33 - HN GLN 102 20.49 +/- 3.99 0.003% * 0.4569% (1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 40 (0.70, 8.91, 128.65 ppm): 12 chemical-shift based assignments, quality = 0.941, support = 4.48, residual support = 22.3: * QG2 ILE 101 - HN GLN 102 3.60 +/- 0.74 94.411% * 97.0295% (0.94 4.48 22.34) = 99.986% kept QD1 ILE 19 - HN GLN 102 11.48 +/- 2.83 3.087% * 0.2591% (0.56 0.02 0.02) = 0.009% QG2 ILE 48 - HN GLN 102 11.65 +/- 2.36 0.412% * 0.3969% (0.86 0.02 0.02) = 0.002% QG2 VAL 94 - HN GLN 102 9.49 +/- 1.04 0.621% * 0.2227% (0.48 0.02 0.02) = 0.002% HG12 ILE 19 - HN GLN 102 13.37 +/- 3.36 0.418% * 0.2052% (0.45 0.02 0.02) = 0.001% QD1 ILE 68 - HN GLN 102 9.57 +/- 1.68 0.567% * 0.1019% (0.22 0.02 0.02) = 0.001% QD2 LEU 9 - HN GLN 102 16.07 +/- 4.70 0.395% * 0.1019% (0.22 0.02 0.02) = 0.000% HB2 LEU 9 - HN GLN 102 18.25 +/- 5.05 0.039% * 0.4485% (0.98 0.02 0.02) = 0.000% HG2 PRO 59 - HN GLN 102 16.35 +/- 3.44 0.021% * 0.4485% (0.98 0.02 0.02) = 0.000% HG LEU 67 - HN GLN 102 16.30 +/- 2.21 0.020% * 0.4416% (0.96 0.02 0.02) = 0.000% QG2 VAL 40 - HN GLN 102 20.54 +/- 4.11 0.009% * 0.1881% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN GLN 102 39.12 +/- 8.09 0.000% * 0.1561% (0.34 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.10 A, kept. Peak 41 (1.90, 8.91, 128.65 ppm): 14 chemical-shift based assignments, quality = 0.918, support = 3.99, residual support = 17.2: O HB3 GLN 102 - HN GLN 102 3.25 +/- 0.44 96.995% * 96.1953% (0.92 3.99 17.18) = 99.990% kept HB3 GLU- 56 - HN GLN 102 13.01 +/- 4.12 1.315% * 0.2750% (0.52 0.02 0.02) = 0.004% HB3 GLU- 54 - HN GLN 102 10.73 +/- 2.73 0.578% * 0.4945% (0.94 0.02 0.02) = 0.003% HB3 GLN 16 - HN GLN 102 9.30 +/- 3.07 0.585% * 0.3382% (0.64 0.02 0.02) = 0.002% HD3 PRO 52 - HN GLN 102 8.99 +/- 0.95 0.467% * 0.1544% (0.29 0.02 0.02) = 0.001% HB2 GLU- 10 - HN GLN 102 16.51 +/- 4.48 0.034% * 0.2544% (0.48 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLN 102 21.51 +/- 3.56 0.003% * 0.3995% (0.76 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLN 102 19.35 +/- 2.93 0.010% * 0.1303% (0.25 0.02 0.02) = 0.000% HB ILE 29 - HN GLN 102 18.82 +/- 4.84 0.009% * 0.1303% (0.25 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLN 102 22.98 +/- 4.81 0.002% * 0.2544% (0.48 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLN 102 24.60 +/- 3.32 0.001% * 0.1962% (0.37 0.02 0.02) = 0.000% HB3 MET 118 - HN GLN 102 33.67 +/- 6.86 0.000% * 0.5216% (0.99 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLN 102 45.41 +/- 9.84 0.000% * 0.4945% (0.94 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLN 102 38.90 +/- 8.19 0.000% * 0.1613% (0.31 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.46, 8.91, 128.65 ppm): 12 chemical-shift based assignments, quality = 0.993, support = 3.26, residual support = 22.3: * O HA ILE 101 - HN GLN 102 2.24 +/- 0.04 99.017% * 95.8223% (0.99 3.26 22.34) = 99.995% kept HA ALA 103 - HN GLN 102 5.37 +/- 0.31 0.552% * 0.5277% (0.89 0.02 9.13) = 0.003% HA ILE 100 - HN GLN 102 5.94 +/- 0.24 0.294% * 0.5832% (0.99 0.02 0.02) = 0.002% HA GLU- 50 - HN GLN 102 12.31 +/- 2.43 0.026% * 0.5679% (0.96 0.02 0.02) = 0.000% HA VAL 99 - HN GLN 102 8.85 +/- 0.27 0.027% * 0.5104% (0.86 0.02 0.02) = 0.000% HA VAL 73 - HN GLN 102 10.30 +/- 1.82 0.021% * 0.3835% (0.65 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLN 102 8.99 +/- 0.95 0.032% * 0.1715% (0.29 0.02 0.02) = 0.000% HA ASN 76 - HN GLN 102 11.65 +/- 3.12 0.029% * 0.1031% (0.17 0.02 0.02) = 0.000% HA LYS+ 32 - HN GLN 102 19.03 +/- 4.63 0.001% * 0.5432% (0.92 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLN 102 19.35 +/- 4.59 0.001% * 0.1031% (0.17 0.02 0.02) = 0.000% HA PRO 86 - HN GLN 102 23.51 +/- 3.00 0.000% * 0.5679% (0.96 0.02 0.02) = 0.000% HB THR 24 - HN GLN 102 25.87 +/- 5.90 0.000% * 0.1164% (0.20 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 43 (0.53, 8.91, 128.65 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 4.25, residual support = 22.3: * HG13 ILE 101 - HN GLN 102 4.30 +/- 0.91 60.985% * 81.9896% (0.96 4.21 22.34) = 87.679% kept QD1 ILE 101 - HN GLN 102 4.61 +/- 0.50 39.015% * 18.0104% (0.20 4.51 22.34) = 12.321% kept Distance limit 4.46 A violated in 0 structures by 0.01 A, kept. Peak 44 (2.14, 8.91, 128.65 ppm): 10 chemical-shift based assignments, quality = 0.976, support = 3.89, residual support = 17.0: * HG3 GLN 102 - HN GLN 102 3.49 +/- 0.96 89.383% * 80.8219% (0.99 3.93 17.18) = 99.007% kept HB3 GLU- 75 - HN GLN 102 8.91 +/- 3.54 4.041% * 17.4812% (0.74 1.13 0.02) = 0.968% HB2 ASP- 28 - HN GLN 102 17.96 +/- 5.30 3.642% * 0.4069% (0.98 0.02 0.02) = 0.020% HG2 PRO 104 - HN GLN 102 7.94 +/- 1.36 1.541% * 0.1035% (0.25 0.02 0.02) = 0.002% HD3 PRO 52 - HN GLN 102 8.99 +/- 0.95 0.511% * 0.1849% (0.44 0.02 0.02) = 0.001% HG3 GLU- 56 - HN GLN 102 14.11 +/- 4.21 0.656% * 0.0727% (0.17 0.02 0.02) = 0.001% HB3 LYS+ 78 - HN GLN 102 14.04 +/- 3.50 0.073% * 0.3601% (0.86 0.02 0.02) = 0.000% HB VAL 47 - HN GLN 102 16.68 +/- 3.18 0.041% * 0.4069% (0.98 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLN 102 14.87 +/- 3.60 0.103% * 0.0977% (0.23 0.02 0.02) = 0.000% HB3 LEU 43 - HN GLN 102 21.52 +/- 3.42 0.009% * 0.0641% (0.15 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 45 (4.23, 8.91, 128.65 ppm): 19 chemical-shift based assignments, quality = 0.675, support = 0.0196, residual support = 0.0196: HA GLU- 54 - HN GLN 102 10.20 +/- 3.54 20.547% * 9.0094% (0.96 0.02 0.02) = 34.590% kept HB3 HIS+ 14 - HN GLN 102 12.67 +/- 4.59 16.899% * 4.5441% (0.48 0.02 0.02) = 14.349% kept HD3 PRO 52 - HN GLN 102 8.99 +/- 0.95 18.610% * 4.0812% (0.43 0.02 0.02) = 14.192% kept HA VAL 73 - HN GLN 102 10.30 +/- 1.82 12.967% * 3.5872% (0.38 0.02 0.02) = 8.691% kept HA GLU- 12 - HN GLN 102 13.21 +/- 3.75 4.078% * 7.4753% (0.80 0.02 0.02) = 5.696% kept HA LYS+ 108 - HN GLN 102 13.99 +/- 4.15 4.525% * 4.5441% (0.48 0.02 0.02) = 3.842% kept HA HIS+ 8 - HN GLN 102 19.09 +/- 6.06 1.799% * 8.3723% (0.89 0.02 0.02) = 2.814% kept HA SER 49 - HN GLN 102 14.65 +/- 2.20 1.567% * 9.1506% (0.98 0.02 0.02) = 2.680% kept HB3 SER 49 - HN GLN 102 14.53 +/- 2.58 1.569% * 7.7976% (0.83 0.02 0.02) = 2.287% kept HA ALA 11 - HN GLN 102 14.43 +/- 4.10 2.071% * 5.6622% (0.60 0.02 0.02) = 2.191% kept HA LYS+ 110 - HN GLN 102 17.61 +/- 4.06 1.430% * 8.0979% (0.86 0.02 0.02) = 2.164% kept HA GLU- 109 - HN GLN 102 15.60 +/- 3.95 2.338% * 3.8379% (0.41 0.02 0.02) = 1.677% kept HA ASP- 82 - HN GLN 102 16.19 +/- 4.37 4.760% * 1.8475% (0.20 0.02 0.02) = 1.643% kept HA GLU- 56 - HN GLN 102 13.36 +/- 3.65 4.486% * 1.6349% (0.17 0.02 0.02) = 1.370% kept HA PRO 59 - HN GLN 102 17.35 +/- 3.67 0.986% * 4.9116% (0.52 0.02 0.02) = 0.905% HA ALA 42 - HN GLN 102 21.19 +/- 3.24 0.296% * 8.3723% (0.89 0.02 0.02) = 0.463% HA HIS+ 4 - HN GLN 102 22.19 +/- 6.36 0.408% * 3.1844% (0.34 0.02 0.02) = 0.243% HA LYS+ 44 - HN GLN 102 18.47 +/- 3.50 0.592% * 1.5617% (0.17 0.02 0.02) = 0.173% HA2 GLY 114 - HN GLN 102 24.98 +/- 5.74 0.071% * 2.3278% (0.25 0.02 0.02) = 0.031% Distance limit 4.69 A violated in 16 structures by 1.59 A, eliminated. Peak unassigned. Peak 46 (4.30, 8.39, 127.99 ppm): 11 chemical-shift based assignments, quality = 0.41, support = 1.37, residual support = 9.01: * HA PRO 104 - HN ALA 103 4.62 +/- 0.30 68.865% * 57.4483% (0.42 1.40 9.54) = 94.170% kept HA VAL 73 - HN ALA 103 9.24 +/- 2.48 5.177% * 37.6048% (0.34 1.13 0.56) = 4.634% kept HA THR 106 - HN ALA 103 6.76 +/- 2.07 21.357% * 2.3054% (0.22 0.11 0.02) = 1.172% kept HD3 PRO 52 - HN ALA 103 9.02 +/- 0.99 1.639% * 0.3173% (0.16 0.02 20.60) = 0.012% HA PRO 52 - HN ALA 103 9.89 +/- 2.07 2.629% * 0.1264% (0.06 0.02 20.60) = 0.008% HA ILE 29 - HN ALA 103 19.00 +/- 5.22 0.090% * 0.7103% (0.36 0.02 0.02) = 0.002% HA LEU 90 - HN ALA 103 19.33 +/- 3.20 0.032% * 0.5946% (0.30 0.02 0.02) = 0.000% HD3 PRO 59 - HN ALA 103 14.89 +/- 3.08 0.130% * 0.1264% (0.06 0.02 0.02) = 0.000% HA PRO 112 - HN ALA 103 19.45 +/- 3.30 0.020% * 0.4967% (0.25 0.02 0.02) = 0.000% HA ALA 91 - HN ALA 103 17.76 +/- 2.46 0.039% * 0.1434% (0.07 0.02 0.02) = 0.000% HA SER 85 - HN ALA 103 19.40 +/- 3.29 0.023% * 0.1264% (0.06 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 1 structures by 0.14 A, kept. Peak 47 (8.38, 8.39, 127.99 ppm): 1 diagonal assignment: * HN ALA 103 - HN ALA 103 (0.24) kept Peak 48 (1.30, 8.39, 127.99 ppm): 6 chemical-shift based assignments, quality = 0.333, support = 3.35, residual support = 12.3: O QB ALA 103 - HN ALA 103 2.73 +/- 0.26 98.402% * 97.6950% (0.33 3.35 12.26) = 99.994% kept HB3 LEU 74 - HN ALA 103 7.91 +/- 1.97 0.972% * 0.2998% (0.17 0.02 0.02) = 0.003% HG LEU 74 - HN ALA 103 8.53 +/- 1.39 0.450% * 0.5092% (0.29 0.02 0.02) = 0.002% HB2 LYS+ 55 - HN ALA 103 10.61 +/- 2.86 0.159% * 0.5573% (0.32 0.02 1.41) = 0.001% QG2 THR 46 - HN ALA 103 15.31 +/- 2.89 0.013% * 0.6899% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 81 - HN ALA 103 16.88 +/- 3.14 0.005% * 0.2488% (0.14 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 49 (8.73, 8.74, 127.82 ppm): 1 diagonal assignment: * HN ILE 101 - HN ILE 101 (0.90) kept Peak 50 (4.46, 8.74, 127.82 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 3.64, residual support = 12.3: O HA ILE 100 - HN ILE 101 2.24 +/- 0.04 82.857% * 40.4856% (1.00 3.44 7.70) = 79.727% kept * O HA ILE 101 - HN ILE 101 2.93 +/- 0.01 16.466% * 51.7738% (1.00 4.41 30.37) = 20.261% kept HD3 PRO 52 - HN ILE 101 8.37 +/- 1.28 0.059% * 6.3817% (0.29 1.87 22.38) = 0.009% HA VAL 99 - HN ILE 101 5.38 +/- 0.17 0.447% * 0.1883% (0.80 0.02 5.86) = 0.002% HA ALA 103 - HN ILE 101 8.18 +/- 0.62 0.040% * 0.2225% (0.94 0.02 0.27) = 0.000% HA ASN 76 - HN ILE 101 10.29 +/- 3.07 0.091% * 0.0524% (0.22 0.02 0.02) = 0.000% HA GLU- 50 - HN ILE 101 11.98 +/- 2.51 0.016% * 0.2171% (0.92 0.02 0.02) = 0.000% HA VAL 73 - HN ILE 101 9.75 +/- 1.61 0.022% * 0.1504% (0.64 0.02 0.11) = 0.000% HA LYS+ 32 - HN ILE 101 19.08 +/- 3.20 0.000% * 0.2270% (0.96 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 101 19.06 +/- 4.75 0.001% * 0.0318% (0.14 0.02 0.02) = 0.000% HA PRO 86 - HN ILE 101 22.29 +/- 2.17 0.000% * 0.2331% (0.99 0.02 0.02) = 0.000% HB THR 24 - HN ILE 101 25.81 +/- 5.36 0.000% * 0.0363% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 51 (2.06, 8.74, 127.82 ppm): 15 chemical-shift based assignments, quality = 0.482, support = 1.51, residual support = 18.3: HD3 PRO 52 - HN ILE 101 8.37 +/- 1.28 8.434% * 86.1778% (0.39 1.87 22.38) = 80.360% kept HB3 GLU- 75 - HN ILE 101 7.29 +/- 4.29 56.370% * 1.9708% (0.84 0.02 1.50) = 12.284% kept HG3 ARG+ 53 - HN ILE 101 7.48 +/- 2.21 28.767% * 2.1669% (0.92 0.02 2.25) = 6.892% kept HB3 GLU- 10 - HN ILE 101 14.36 +/- 4.85 1.108% * 1.5185% (0.65 0.02 0.02) = 0.186% HB3 GLU- 107 - HN ILE 101 11.99 +/- 4.09 2.998% * 0.3622% (0.15 0.02 0.02) = 0.120% HB2 LYS+ 110 - HN ILE 101 16.73 +/- 4.31 0.915% * 0.4645% (0.20 0.02 0.02) = 0.047% HD3 LYS+ 110 - HN ILE 101 18.12 +/- 4.92 0.680% * 0.5853% (0.25 0.02 0.02) = 0.044% HB2 GLU- 45 - HN ILE 101 18.94 +/- 3.45 0.174% * 1.6124% (0.69 0.02 0.02) = 0.031% HB3 LYS+ 110 - HN ILE 101 17.17 +/- 4.30 0.314% * 0.5853% (0.25 0.02 0.02) = 0.020% HB VAL 62 - HN ILE 101 17.40 +/- 3.24 0.079% * 0.9650% (0.41 0.02 0.02) = 0.008% HA1 GLY 58 - HN ILE 101 16.35 +/- 2.64 0.092% * 0.3418% (0.15 0.02 0.02) = 0.003% HB2 LEU 43 - HN ILE 101 21.29 +/- 3.51 0.062% * 0.4111% (0.17 0.02 0.02) = 0.003% HG3 PRO 86 - HN ILE 101 23.28 +/- 2.72 0.007% * 1.0524% (0.45 0.02 0.02) = 0.001% HB3 LYS+ 120 - HN ILE 101 38.56 +/- 7.53 0.001% * 1.4237% (0.61 0.02 0.02) = 0.000% HB VAL 125 - HN ILE 101 49.51 +/-10.79 0.000% * 0.3622% (0.15 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 9 structures by 0.50 A, eliminated. Peak unassigned. Peak 52 (0.85, 8.74, 127.82 ppm): 15 chemical-shift based assignments, quality = 0.969, support = 3.66, residual support = 24.0: * O HB ILE 101 - HN ILE 101 3.28 +/- 0.54 57.627% * 39.0647% (1.00 3.81 30.37) = 71.889% kept QD1 ILE 100 - HN ILE 101 4.53 +/- 0.65 13.715% * 35.8650% (0.99 3.51 7.70) = 15.708% kept QG2 ILE 100 - HN ILE 101 4.20 +/- 0.25 16.230% * 23.8742% (0.76 3.04 7.70) = 12.374% kept QG1 VAL 13 - HN ILE 101 7.35 +/- 3.08 10.860% * 0.0633% (0.31 0.02 0.02) = 0.022% QG2 VAL 13 - HN ILE 101 8.63 +/- 3.05 1.232% * 0.1643% (0.80 0.02 0.02) = 0.006% HG LEU 74 - HN ILE 101 8.30 +/- 0.87 0.282% * 0.0887% (0.43 0.02 3.34) = 0.001% QD1 LEU 90 - HN ILE 101 16.43 +/- 2.72 0.007% * 0.1643% (0.80 0.02 0.02) = 0.000% QG2 VAL 47 - HN ILE 101 14.54 +/- 2.75 0.024% * 0.0406% (0.20 0.02 0.02) = 0.000% QD1 ILE 29 - HN ILE 101 16.85 +/- 3.50 0.011% * 0.0844% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN ILE 101 23.22 +/- 5.99 0.007% * 0.0359% (0.17 0.02 0.02) = 0.000% QG1 VAL 40 - HN ILE 101 20.74 +/- 3.99 0.003% * 0.0457% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 101 32.43 +/- 6.34 0.000% * 0.1981% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ILE 101 32.70 +/- 6.14 0.000% * 0.1780% (0.87 0.02 0.02) = 0.000% QG2 VAL 122 - HN ILE 101 36.37 +/- 7.68 0.000% * 0.0920% (0.45 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 101 41.59 +/- 9.57 0.000% * 0.0406% (0.20 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 53 (1.61, 8.74, 127.82 ppm): 12 chemical-shift based assignments, quality = 0.654, support = 4.86, residual support = 25.2: HG12 ILE 101 - HN ILE 101 3.57 +/- 0.93 70.969% * 52.0641% (0.65 5.17 30.37) = 77.344% kept * HB ILE 100 - HN ILE 101 4.51 +/- 0.14 26.075% * 41.2653% (0.69 3.86 7.70) = 22.523% kept HD3 PRO 52 - HN ILE 101 8.37 +/- 1.28 1.276% * 4.6399% (0.16 1.87 22.38) = 0.124% HB3 LEU 17 - HN ILE 101 8.19 +/- 1.77 1.561% * 0.2703% (0.87 0.02 0.55) = 0.009% HG3 LYS+ 78 - HN ILE 101 15.17 +/- 3.78 0.063% * 0.2876% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN ILE 101 17.51 +/- 4.32 0.017% * 0.3007% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN ILE 101 17.66 +/- 4.23 0.013% * 0.3054% (0.98 0.02 0.02) = 0.000% HB2 LEU 67 - HN ILE 101 16.67 +/- 1.34 0.012% * 0.2016% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN ILE 101 18.52 +/- 3.62 0.006% * 0.2381% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN ILE 101 18.42 +/- 2.76 0.005% * 0.0866% (0.28 0.02 0.02) = 0.000% HG LEU 23 - HN ILE 101 22.84 +/- 3.39 0.003% * 0.1764% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN ILE 101 39.41 +/- 8.29 0.000% * 0.1639% (0.53 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 54 (1.26, 8.74, 127.82 ppm): 4 chemical-shift based assignments, quality = 0.613, support = 0.0199, residual support = 3.26: HG LEU 74 - HN ILE 101 8.30 +/- 0.87 31.945% * 41.2298% (0.82 0.02 3.34) = 65.123% kept HB3 LEU 74 - HN ILE 101 7.33 +/- 1.60 65.957% * 9.9118% (0.20 0.02 3.34) = 32.325% kept HG2 LYS+ 32 - HN ILE 101 18.34 +/- 3.38 1.064% * 36.3695% (0.73 0.02 0.02) = 1.914% kept HB2 LYS+ 81 - HN ILE 101 16.75 +/- 3.31 1.035% * 12.4889% (0.25 0.02 0.02) = 0.639% Distance limit 4.58 A violated in 18 structures by 2.23 A, eliminated. Peak unassigned. Peak 55 (0.71, 8.74, 127.82 ppm): 15 chemical-shift based assignments, quality = 0.945, support = 5.42, residual support = 30.4: * QG2 ILE 101 - HN ILE 101 2.87 +/- 0.71 92.732% * 97.3434% (0.94 5.42 30.37) = 99.988% kept QD2 LEU 9 - HN ILE 101 14.71 +/- 5.02 3.342% * 0.2151% (0.57 0.02 0.02) = 0.008% HG12 ILE 19 - HN ILE 101 12.79 +/- 3.11 1.647% * 0.0586% (0.15 0.02 0.02) = 0.001% QD1 ILE 68 - HN ILE 101 9.74 +/- 1.90 0.357% * 0.2151% (0.57 0.02 0.02) = 0.001% QD1 LEU 9 - HN ILE 101 14.91 +/- 4.23 0.446% * 0.1426% (0.37 0.02 0.02) = 0.001% QD1 ILE 19 - HN ILE 101 11.05 +/- 2.12 0.470% * 0.0846% (0.22 0.02 0.02) = 0.000% QG2 ILE 48 - HN ILE 101 12.01 +/- 2.44 0.096% * 0.3765% (0.99 0.02 0.02) = 0.000% HG LEU 74 - HN ILE 101 8.30 +/- 0.87 0.471% * 0.0554% (0.15 0.02 3.34) = 0.000% QG2 VAL 94 - HN ILE 101 8.30 +/- 1.07 0.349% * 0.0665% (0.17 0.02 0.02) = 0.000% HB2 LEU 9 - HN ILE 101 16.55 +/- 5.31 0.053% * 0.2609% (0.69 0.02 0.02) = 0.000% QG2 VAL 40 - HN ILE 101 20.82 +/- 4.06 0.006% * 0.3042% (0.80 0.02 0.02) = 0.000% HG2 PRO 59 - HN ILE 101 17.84 +/- 2.71 0.007% * 0.2609% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ILE 101 14.54 +/- 2.09 0.017% * 0.0947% (0.25 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 101 16.71 +/- 1.63 0.006% * 0.2457% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN ILE 101 38.91 +/- 7.80 0.000% * 0.2758% (0.73 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 56 (0.54, 8.74, 127.82 ppm): 2 chemical-shift based assignments, quality = 0.729, support = 5.05, residual support = 30.4: * HG13 ILE 101 - HN ILE 101 3.35 +/- 0.84 39.805% * 62.8990% (0.94 4.72 30.37) = 52.854% kept QD1 ILE 101 - HN ILE 101 2.93 +/- 0.82 60.195% * 37.1010% (0.49 5.42 30.37) = 47.146% kept Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 57 (4.47, 8.36, 127.86 ppm): 12 chemical-shift based assignments, quality = 0.837, support = 2.24, residual support = 12.2: * O HA ALA 103 - HN ALA 103 2.81 +/- 0.09 93.653% * 73.3988% (0.84 2.25 12.26) = 99.789% kept HA VAL 73 - HN ALA 103 9.24 +/- 2.48 0.523% * 22.5174% (0.51 1.13 0.56) = 0.171% HA GLU- 50 - HN ALA 103 11.93 +/- 3.57 3.490% * 0.4988% (0.64 0.02 0.02) = 0.025% HA ILE 101 - HN ALA 103 5.94 +/- 0.20 1.091% * 0.6024% (0.77 0.02 0.27) = 0.010% HA ASN 76 - HN ALA 103 10.51 +/- 3.31 0.687% * 0.2449% (0.31 0.02 0.02) = 0.002% HA ILE 100 - HN ALA 103 8.01 +/- 0.59 0.201% * 0.6174% (0.79 0.02 0.02) = 0.002% HA SER 77 - HN ALA 103 9.51 +/- 3.10 0.227% * 0.1007% (0.13 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 103 9.02 +/- 0.99 0.105% * 0.1876% (0.24 0.02 20.60) = 0.000% HA VAL 99 - HN ALA 103 11.60 +/- 0.51 0.020% * 0.3958% (0.51 0.02 0.02) = 0.000% HA LYS+ 32 - HN ALA 103 19.70 +/- 4.89 0.003% * 0.6512% (0.84 0.02 0.02) = 0.000% HA PRO 86 - HN ALA 103 22.17 +/- 2.94 0.001% * 0.6397% (0.82 0.02 0.02) = 0.000% HA CYS 123 - HN ALA 103 44.42 +/- 8.84 0.000% * 0.1453% (0.19 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 58 (1.29, 8.36, 127.86 ppm): 7 chemical-shift based assignments, quality = 0.315, support = 3.35, residual support = 12.3: O QB ALA 103 - HN ALA 103 2.73 +/- 0.26 98.398% * 93.2714% (0.31 3.35 12.26) = 99.979% kept HB3 LEU 74 - HN ALA 103 7.91 +/- 1.97 0.972% * 1.2408% (0.70 0.02 0.02) = 0.013% HG LEU 74 - HN ALA 103 8.53 +/- 1.39 0.450% * 1.0828% (0.61 0.02 0.02) = 0.005% HB2 LYS+ 55 - HN ALA 103 10.61 +/- 2.86 0.159% * 1.4855% (0.84 0.02 1.41) = 0.003% QG2 THR 46 - HN ALA 103 15.31 +/- 2.89 0.013% * 1.3713% (0.77 0.02 0.02) = 0.000% HB2 LYS+ 81 - HN ALA 103 16.88 +/- 3.14 0.005% * 1.1353% (0.64 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ALA 103 18.87 +/- 4.53 0.003% * 0.4130% (0.23 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 59 (1.89, 8.36, 127.86 ppm): 10 chemical-shift based assignments, quality = 0.376, support = 2.64, residual support = 9.13: HB3 GLN 102 - HN ALA 103 3.79 +/- 0.43 97.066% * 90.7493% (0.38 2.64 9.13) = 99.963% kept HB3 GLN 16 - HN ALA 103 10.55 +/- 2.86 1.625% * 1.5287% (0.84 0.02 0.35) = 0.028% HB3 GLU- 54 - HN ALA 103 10.98 +/- 2.14 0.585% * 0.7458% (0.41 0.02 0.11) = 0.005% HD3 PRO 52 - HN ALA 103 9.02 +/- 0.99 0.666% * 0.4413% (0.24 0.02 20.60) = 0.003% HB2 GLU- 10 - HN ALA 103 17.98 +/- 4.06 0.035% * 1.4493% (0.79 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN ALA 103 18.06 +/- 3.02 0.013% * 1.1126% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ALA 103 20.95 +/- 3.41 0.008% * 0.4260% (0.23 0.02 0.02) = 0.000% HB3 MET 118 - HN ALA 103 33.05 +/- 6.15 0.001% * 0.9911% (0.54 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ALA 103 38.34 +/- 7.50 0.000% * 1.2268% (0.67 0.02 0.02) = 0.000% HB3 CYS 123 - HN ALA 103 44.79 +/- 9.38 0.000% * 1.3290% (0.73 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.03 A, kept. Peak 60 (8.35, 8.36, 127.86 ppm): 1 diagonal assignment: * HN ALA 103 - HN ALA 103 (0.38) kept Peak 61 (4.76, 8.36, 127.86 ppm): 9 chemical-shift based assignments, quality = 0.332, support = 0.0196, residual support = 7.0: HA ASN 15 - HN ALA 103 12.57 +/- 4.29 28.538% * 12.0329% (0.44 0.02 0.02) = 52.964% kept HD3 PRO 52 - HN ALA 103 9.02 +/- 0.99 63.308% * 3.4752% (0.13 0.02 20.60) = 33.933% kept HA HIS+ 5 - HN ALA 103 23.97 +/- 6.35 2.524% * 15.7102% (0.58 0.02 0.02) = 6.117% kept HA HIS+ 7 - HN ALA 103 21.29 +/- 5.70 3.270% * 5.0919% (0.19 0.02 0.02) = 2.568% kept HA VAL 40 - HN ALA 103 23.62 +/- 4.09 0.929% * 16.6077% (0.61 0.02 0.02) = 2.381% kept HA LYS+ 113 - HN ALA 103 21.71 +/- 4.07 0.815% * 6.3590% (0.23 0.02 0.02) = 0.799% HA PRO 116 - HN ALA 103 27.86 +/- 5.57 0.295% * 11.1325% (0.41 0.02 0.02) = 0.506% HA ASP- 115 - HN ALA 103 26.94 +/- 4.22 0.173% * 14.7953% (0.54 0.02 0.02) = 0.395% HA MET 118 - HN ALA 103 32.73 +/- 6.25 0.148% * 14.7953% (0.54 0.02 0.02) = 0.338% Distance limit 5.29 A violated in 17 structures by 2.55 A, eliminated. Peak unassigned. Peak 62 (2.14, 8.36, 127.86 ppm): 9 chemical-shift based assignments, quality = 0.776, support = 2.54, residual support = 9.17: * HG3 GLN 102 - HN ALA 103 4.49 +/- 0.79 54.402% * 81.5362% (0.83 2.68 9.13) = 89.232% kept HG2 PRO 104 - HN ALA 103 5.14 +/- 0.94 33.575% * 15.7960% (0.31 1.37 9.54) = 10.669% kept HB3 GLU- 75 - HN ALA 103 8.71 +/- 2.91 7.863% * 0.4327% (0.59 0.02 0.02) = 0.068% HB3 LYS+ 78 - HN ALA 103 12.20 +/- 3.60 1.232% * 0.5917% (0.81 0.02 0.02) = 0.015% HD3 PRO 52 - HN ALA 103 9.02 +/- 0.99 1.213% * 0.2748% (0.38 0.02 20.60) = 0.007% HB2 ASP- 28 - HN ALA 103 18.22 +/- 5.65 0.545% * 0.5498% (0.75 0.02 0.02) = 0.006% HG3 GLN 16 - HN ALA 103 10.14 +/- 2.21 0.960% * 0.1213% (0.17 0.02 0.35) = 0.002% HB VAL 47 - HN ALA 103 16.63 +/- 2.37 0.050% * 0.5498% (0.75 0.02 0.02) = 0.001% HA1 GLY 58 - HN ALA 103 14.33 +/- 3.45 0.159% * 0.1477% (0.20 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 63 (8.90, 8.36, 127.86 ppm): 2 chemical-shift based assignments, quality = 0.822, support = 3.8, residual support = 9.13: * HN GLN 102 - HN ALA 103 4.39 +/- 0.16 99.989% * 99.8172% (0.82 3.80 9.13) = 100.000% kept HN ASP- 36 - HN ALA 103 25.60 +/- 3.92 0.011% * 0.1828% (0.29 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 64 (0.20, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (3.53, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (8.95, 8.96, 127.54 ppm): 1 diagonal assignment: * HN MET 97 - HN MET 97 (0.76) kept Peak 67 (4.84, 8.96, 127.54 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 1.71, residual support = 3.44: * O HA MET 97 - HN MET 97 2.83 +/- 0.07 98.482% * 98.9235% (0.49 1.71 3.44) = 99.990% kept HA THR 95 - HN MET 97 5.94 +/- 0.54 1.516% * 0.6605% (0.28 0.02 0.02) = 0.010% HA GLU- 107 - HN MET 97 19.11 +/- 2.70 0.002% * 0.4160% (0.18 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.66, 8.96, 127.54 ppm): 14 chemical-shift based assignments, quality = 0.923, support = 1.74, residual support = 3.44: * O HB3 MET 97 - HN MET 97 2.63 +/- 0.59 98.442% * 91.8279% (0.92 1.74 3.44) = 99.993% kept HB2 GLU- 18 - HN MET 97 11.11 +/- 3.00 0.322% * 0.6012% (0.53 0.02 0.02) = 0.002% HB3 GLU- 18 - HN MET 97 11.13 +/- 3.25 0.303% * 0.5562% (0.49 0.02 0.02) = 0.002% HB VAL 99 - HN MET 97 7.03 +/- 1.40 0.631% * 0.2544% (0.22 0.02 0.02) = 0.002% HD3 PRO 52 - HN MET 97 8.24 +/- 1.15 0.220% * 0.2020% (0.18 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN MET 97 16.45 +/- 4.12 0.022% * 1.1427% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 66 - HN MET 97 14.04 +/- 2.42 0.023% * 0.9912% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN MET 97 13.58 +/- 2.27 0.012% * 0.8298% (0.73 0.02 0.02) = 0.000% HB2 HIS+ 8 - HN MET 97 17.67 +/- 5.21 0.008% * 1.1427% (1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN MET 97 19.02 +/- 4.51 0.006% * 0.9912% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN MET 97 14.97 +/- 2.42 0.007% * 0.2544% (0.22 0.02 0.02) = 0.000% HG LEU 23 - HN MET 97 21.00 +/- 5.40 0.005% * 0.1763% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN MET 97 44.25 +/- 9.17 0.000% * 0.2001% (0.18 0.02 0.02) = 0.000% HB3 MET 126 - HN MET 97 58.39 +/-10.79 0.000% * 0.8298% (0.73 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 69 (0.69, 8.96, 127.54 ppm): 9 chemical-shift based assignments, quality = 0.9, support = 0.0198, residual support = 0.0807: QG2 VAL 94 - HN MET 97 5.75 +/- 1.07 41.576% * 15.3026% (0.98 0.02 0.02) = 49.214% kept QD1 ILE 19 - HN MET 97 9.00 +/- 4.29 21.110% * 15.5770% (1.00 0.02 0.19) = 25.436% kept QG2 ILE 101 - HN MET 97 6.71 +/- 1.46 25.655% * 6.4182% (0.41 0.02 0.02) = 12.737% kept HG12 ILE 19 - HN MET 97 10.60 +/- 4.90 9.868% * 15.0664% (0.97 0.02 0.19) = 11.501% kept HB2 LEU 9 - HN MET 97 16.19 +/- 5.04 0.496% * 11.3364% (0.73 0.02 0.02) = 0.435% QG2 ILE 48 - HN MET 97 11.57 +/- 2.26 0.852% * 4.8185% (0.31 0.02 0.02) = 0.317% HG LEU 67 - HN MET 97 14.65 +/- 2.23 0.210% * 11.9309% (0.76 0.02 0.02) = 0.194% QG1 VAL 62 - HN MET 97 14.45 +/- 2.32 0.161% * 8.2137% (0.53 0.02 0.02) = 0.103% HG2 PRO 59 - HN MET 97 19.02 +/- 3.32 0.071% * 11.3364% (0.73 0.02 0.02) = 0.062% Distance limit 4.11 A violated in 9 structures by 0.54 A, eliminated. Peak unassigned. Peak 70 (4.69, 8.96, 127.54 ppm): 8 chemical-shift based assignments, quality = 0.847, support = 0.0199, residual support = 0.0199: HA GLN 16 - HN MET 97 8.55 +/- 3.57 46.090% * 22.3934% (0.99 0.02 0.02) = 77.921% kept HD3 PRO 52 - HN MET 97 8.24 +/- 1.15 40.359% * 4.1132% (0.18 0.02 0.02) = 12.533% kept HA TYR 83 - HN MET 97 16.25 +/- 3.84 6.065% * 15.5195% (0.69 0.02 0.02) = 7.106% kept HA2 GLY 30 - HN MET 97 15.83 +/- 4.29 6.893% * 3.4860% (0.15 0.02 0.02) = 1.814% kept HA THR 61 - HN MET 97 19.24 +/- 2.81 0.297% * 22.5933% (1.00 0.02 0.02) = 0.507% HA ASP- 36 - HN MET 97 22.36 +/- 5.75 0.286% * 5.0301% (0.22 0.02 0.02) = 0.109% HA ASN 119 - HN MET 97 40.86 +/- 7.88 0.005% * 22.3934% (0.99 0.02 0.02) = 0.009% HA LYS+ 120 - HN MET 97 43.07 +/- 8.50 0.004% * 4.4712% (0.20 0.02 0.02) = 0.001% Distance limit 4.90 A violated in 13 structures by 1.81 A, eliminated. Peak unassigned. Peak 71 (4.94, 8.96, 127.54 ppm): 3 chemical-shift based assignments, quality = 0.446, support = 0.0199, residual support = 4.37: HA HIS+ 98 - HN MET 97 5.27 +/- 0.42 99.213% * 42.0721% (0.45 0.02 4.39) = 99.457% kept HA GLN 102 - HN MET 97 13.07 +/- 1.20 0.496% * 28.9639% (0.31 0.02 0.02) = 0.343% HA ALA 33 - HN MET 97 18.20 +/- 4.56 0.290% * 28.9639% (0.31 0.02 0.02) = 0.200% Distance limit 4.14 A violated in 14 structures by 1.13 A, eliminated. Peak unassigned. Peak 72 (5.26, 8.96, 127.54 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.02: HA PHE 21 - HN MET 97 16.10 +/- 4.78 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 4.80 A violated in 20 structures by 11.31 A, eliminated. Peak unassigned. Peak 73 (8.60, 8.96, 127.54 ppm): 5 chemical-shift based assignments, quality = 0.768, support = 0.02, residual support = 0.02: HN LYS+ 20 - HN MET 97 12.73 +/- 4.38 39.073% * 43.4564% (0.98 0.02 0.02) = 68.531% kept HN VAL 73 - HN MET 97 10.90 +/- 3.22 41.444% * 12.3266% (0.28 0.02 0.02) = 20.618% kept HN VAL 80 - HN MET 97 15.88 +/- 4.22 9.463% * 18.2264% (0.41 0.02 0.02) = 6.962% kept HN SER 85 - HN MET 97 17.18 +/- 4.14 8.245% * 7.7643% (0.18 0.02 0.02) = 2.584% kept HN THR 39 - HN MET 97 22.51 +/- 4.66 1.775% * 18.2264% (0.41 0.02 0.02) = 1.305% kept Distance limit 4.80 A violated in 17 structures by 3.51 A, eliminated. Peak unassigned. Peak 74 (8.32, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (0.85, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (4.13, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (1.81, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (7.99, 8.01, 126.97 ppm): 1 diagonal assignment: * HN MET 126 - HN MET 126 (0.81) kept Peak 79 (4.19, 8.01, 126.97 ppm): 9 chemical-shift based assignments, quality = 0.969, support = 1.0, residual support = 1.0: * O HA MET 126 - HN MET 126 2.42 +/- 0.22 100.000% * 93.6192% (0.97 1.00 1.00) = 100.000% kept HA ASP- 82 - HN MET 126 53.08 +/-12.22 0.000% * 1.2113% (0.63 0.02 0.02) = 0.000% HA GLU- 64 - HN MET 126 61.39 +/-14.60 0.000% * 1.6792% (0.87 0.02 0.02) = 0.000% HA LYS+ 44 - HN MET 126 59.48 +/-15.38 0.000% * 0.5442% (0.28 0.02 0.02) = 0.000% HA GLU- 109 - HN MET 126 44.69 +/- 6.45 0.000% * 0.7027% (0.36 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN MET 126 54.68 +/-13.67 0.000% * 0.5779% (0.30 0.02 0.02) = 0.000% HA ALA 11 - HN MET 126 55.14 +/-14.76 0.000% * 0.4169% (0.22 0.02 0.02) = 0.000% HD3 PRO 52 - HN MET 126 55.09 +/-11.52 0.000% * 0.8720% (0.45 0.02 0.02) = 0.000% HA VAL 73 - HN MET 126 54.71 +/-10.43 0.000% * 0.3765% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 80 (1.61, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (8.34, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (0.85, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (4.66, 8.88, 126.48 ppm): 8 chemical-shift based assignments, quality = 0.999, support = 1.74, residual support = 3.93: * O HA ASP- 36 - HN ASP- 36 2.55 +/- 0.25 99.996% * 96.2819% (1.00 1.74 3.93) = 100.000% kept HA LYS+ 20 - HN ASP- 36 17.20 +/- 1.91 0.002% * 0.8876% (0.80 0.02 0.02) = 0.000% HA GLN 16 - HN ASP- 36 20.86 +/- 3.61 0.001% * 0.1941% (0.17 0.02 0.02) = 0.000% HA THR 61 - HN ASP- 36 21.34 +/- 3.62 0.001% * 0.2468% (0.22 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 36 21.08 +/- 1.58 0.000% * 0.2139% (0.19 0.02 0.02) = 0.000% HA ASN 119 - HN ASP- 36 47.35 +/-15.86 0.000% * 0.3082% (0.28 0.02 0.02) = 0.000% HA TYR 83 - HN ASP- 36 29.90 +/- 3.71 0.000% * 0.7614% (0.69 0.02 0.02) = 0.000% HA LYS+ 120 - HN ASP- 36 49.64 +/-15.61 0.000% * 1.1060% (1.00 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 84 (2.64, 8.88, 126.48 ppm): 6 chemical-shift based assignments, quality = 0.752, support = 0.0199, residual support = 0.0199: HA1 GLY 58 - HN ASP- 36 22.09 +/- 3.36 20.844% * 27.9238% (1.00 0.02 0.02) = 35.402% kept HD3 PRO 52 - HN ASP- 36 21.08 +/- 1.58 24.477% * 22.4840% (0.80 0.02 0.02) = 33.474% kept HE2 LYS+ 20 - HN ASP- 36 20.63 +/- 2.25 28.965% * 8.6198% (0.31 0.02 0.02) = 15.186% kept HB2 ASP- 25 - HN ASP- 36 22.03 +/- 3.39 20.721% * 7.7649% (0.28 0.02 0.02) = 9.786% kept HB3 ASP- 82 - HN ASP- 36 30.36 +/- 3.93 3.320% * 27.6806% (0.99 0.02 0.02) = 5.589% kept HE2 LYS+ 120 - HN ASP- 36 51.93 +/-16.24 1.674% * 5.5269% (0.20 0.02 0.02) = 0.563% Reference assignment not found: HB3 ASP- 36 - HN ASP- 36 Distance limit 4.71 A violated in 20 structures by 11.67 A, eliminated. Peak unassigned. Peak 85 (8.87, 8.88, 126.48 ppm): 1 diagonal assignment: * HN ASP- 36 - HN ASP- 36 (0.87) kept Peak 86 (2.52, 8.88, 126.48 ppm): 6 chemical-shift based assignments, quality = 0.943, support = 2.19, residual support = 3.93: * O HB2 ASP- 36 - HN ASP- 36 2.95 +/- 0.57 72.740% * 82.4613% (1.00 2.16 3.93) = 93.362% kept O HB3 ASP- 36 - HN ASP- 36 3.57 +/- 0.34 27.251% * 15.6493% (0.15 2.64 3.93) = 6.638% kept HB2 ASP- 115 - HN ASP- 36 39.91 +/-14.17 0.007% * 0.5253% (0.69 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 36 22.09 +/- 3.36 0.001% * 0.7050% (0.92 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 36 21.08 +/- 1.58 0.001% * 0.5556% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN ASP- 36 33.23 +/- 3.21 0.000% * 0.1035% (0.14 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 87 (4.28, 8.88, 126.48 ppm): 16 chemical-shift based assignments, quality = 0.699, support = 0.02, residual support = 0.02: HA VAL 65 - HN ASP- 36 21.20 +/- 5.75 14.138% * 8.6010% (0.87 0.02 0.02) = 22.027% kept HA GLU- 18 - HN ASP- 36 17.31 +/- 2.43 26.324% * 3.7214% (0.37 0.02 0.02) = 17.745% kept HA ALA 91 - HN ASP- 36 24.56 +/- 5.96 7.111% * 9.3797% (0.94 0.02 0.02) = 12.082% kept HA PRO 52 - HN ASP- 36 21.16 +/- 1.98 5.913% * 9.1531% (0.92 0.02 0.02) = 9.804% kept HD3 PRO 59 - HN ASP- 36 22.94 +/- 3.93 5.693% * 9.1531% (0.92 0.02 0.02) = 9.440% kept HD3 PRO 52 - HN ASP- 36 21.08 +/- 1.58 6.267% * 3.9925% (0.40 0.02 0.02) = 4.532% kept HA VAL 73 - HN ASP- 36 23.73 +/- 3.10 3.276% * 6.7581% (0.68 0.02 0.02) = 4.011% kept HA GLU- 56 - HN ASP- 36 22.94 +/- 4.41 6.918% * 3.0604% (0.31 0.02 0.02) = 3.835% kept HA LEU 90 - HN ASP- 36 27.20 +/- 5.79 2.510% * 7.5777% (0.76 0.02 0.02) = 3.446% kept HA2 GLY 114 - HN ASP- 36 38.67 +/-13.44 8.376% * 2.2075% (0.22 0.02 0.02) = 3.349% kept HA THR 106 - HN ASP- 36 28.19 +/- 5.93 1.326% * 9.1531% (0.92 0.02 0.02) = 2.198% kept HA GLU- 75 - HN ASP- 36 25.85 +/- 2.93 2.216% * 5.2168% (0.53 0.02 0.02) = 2.094% kept HA HIS+ 4 - HN ASP- 36 30.91 +/- 8.53 5.925% * 1.5299% (0.15 0.02 0.02) = 1.642% kept HA PRO 104 - HN ASP- 36 25.61 +/- 4.66 2.466% * 3.0604% (0.31 0.02 0.02) = 1.367% kept HA ARG+ 84 - HN ASP- 36 30.72 +/- 3.89 0.818% * 8.2821% (0.83 0.02 0.02) = 1.227% kept HA SER 85 - HN ASP- 36 31.40 +/- 4.47 0.724% * 9.1531% (0.92 0.02 0.02) = 1.200% kept Distance limit 4.47 A violated in 20 structures by 8.08 A, eliminated. Peak unassigned. Peak 88 (7.76, 8.88, 126.48 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 2.85, residual support = 6.98: * T HN ALA 37 - HN ASP- 36 3.17 +/- 0.81 99.705% * 99.1712% (1.00 10.00 2.85 6.98) = 100.000% kept HN ALA 42 - HN ASP- 36 10.10 +/- 1.46 0.289% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HE21 GLN 16 - HN ASP- 36 21.21 +/- 2.37 0.003% * 0.3672% (0.37 10.00 0.02 0.02) = 0.000% T HE22 GLN 16 - HN ASP- 36 21.04 +/- 2.39 0.003% * 0.2453% (0.25 10.00 0.02 0.02) = 0.000% HN SER 124 - HN ASP- 36 57.88 +/-15.97 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HN VAL 125 - HN ASP- 36 60.37 +/-16.26 0.000% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 89 (1.92, 8.88, 126.48 ppm): 15 chemical-shift based assignments, quality = 0.999, support = 1.0, residual support = 1.0: * O HB3 PRO 35 - HN ASP- 36 3.81 +/- 0.25 99.848% * 85.7328% (1.00 1.00 1.00) = 99.998% kept HD3 LYS+ 63 - HN ASP- 36 19.53 +/- 5.16 0.040% * 1.3730% (0.80 0.02 0.02) = 0.001% HG2 PRO 112 - HN ASP- 36 35.35 +/-13.03 0.034% * 1.1778% (0.69 0.02 0.02) = 0.000% HB ILE 29 - HN ASP- 36 17.59 +/- 2.13 0.015% * 1.6548% (0.96 0.02 0.02) = 0.000% HB2 LEU 23 - HN ASP- 36 19.10 +/- 3.35 0.015% * 1.6807% (0.98 0.02 0.02) = 0.000% HB2 PRO 116 - HN ASP- 36 41.41 +/-14.28 0.008% * 1.3104% (0.76 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ASP- 36 23.49 +/- 4.14 0.004% * 1.6548% (0.96 0.02 0.02) = 0.000% HG3 PRO 31 - HN ASP- 36 17.34 +/- 0.62 0.013% * 0.4276% (0.25 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ASP- 36 22.03 +/- 3.04 0.004% * 0.9708% (0.57 0.02 0.02) = 0.000% HB3 GLN 102 - HN ASP- 36 26.41 +/- 4.42 0.004% * 1.0400% (0.61 0.02 0.02) = 0.000% HB3 MET 118 - HN ASP- 36 45.52 +/-15.40 0.005% * 0.7049% (0.41 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 36 21.08 +/- 1.58 0.004% * 0.5270% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ASP- 36 23.40 +/- 4.33 0.004% * 0.5292% (0.31 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ASP- 36 26.41 +/- 3.02 0.002% * 0.8346% (0.49 0.02 0.02) = 0.000% HB3 CYS 123 - HN ASP- 36 56.51 +/-15.83 0.000% * 0.3817% (0.22 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 90 (2.10, 8.88, 126.48 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 0.0195, residual support = 0.0195: HB3 LEU 43 - HN ASP- 36 11.21 +/- 2.27 38.044% * 12.4630% (0.94 0.02 0.02) = 48.251% kept HB2 LEU 43 - HN ASP- 36 11.25 +/- 2.93 43.278% * 7.4591% (0.57 0.02 0.02) = 32.852% kept HB VAL 65 - HN ASP- 36 21.11 +/- 6.77 10.405% * 12.1620% (0.92 0.02 0.02) = 12.878% kept HG3 GLU- 56 - HN ASP- 36 23.41 +/- 3.99 1.004% * 12.1620% (0.92 0.02 0.02) = 1.242% kept HD3 LYS+ 110 - HN ASP- 36 33.35 +/-10.61 1.823% * 5.9068% (0.45 0.02 0.02) = 1.096% kept HB3 GLU- 75 - HN ASP- 36 25.83 +/- 3.04 0.784% * 12.9772% (0.98 0.02 0.02) = 1.036% kept HB2 LYS+ 110 - HN ASP- 36 32.84 +/- 9.65 1.405% * 6.9316% (0.53 0.02 0.02) = 0.991% HD3 PRO 52 - HN ASP- 36 21.08 +/- 1.58 1.495% * 5.5616% (0.42 0.02 0.02) = 0.846% HB VAL 87 - HN ASP- 36 34.16 +/- 7.08 0.385% * 11.8157% (0.90 0.02 0.02) = 0.462% HA1 GLY 58 - HN ASP- 36 22.09 +/- 3.36 1.033% * 2.5370% (0.19 0.02 0.02) = 0.267% HB3 LYS+ 120 - HN ASP- 36 49.76 +/-16.23 0.331% * 2.0328% (0.15 0.02 0.02) = 0.069% HB VAL 125 - HN ASP- 36 60.83 +/-16.31 0.012% * 7.9910% (0.61 0.02 0.02) = 0.010% Distance limit 5.46 A violated in 18 structures by 4.09 A, eliminated. Peak unassigned. Peak 91 (4.26, 8.78, 126.61 ppm): 18 chemical-shift based assignments, quality = 0.496, support = 3.27, residual support = 10.5: HA VAL 73 - HN THR 95 6.47 +/- 2.68 41.441% * 44.5428% (0.58 2.59 1.76) = 51.901% kept HD3 PRO 52 - HN THR 95 5.64 +/- 1.59 34.663% * 48.9920% (0.41 4.03 20.01) = 47.748% kept HA GLU- 18 - HN THR 95 9.06 +/- 3.78 13.392% * 0.5567% (0.94 0.02 0.02) = 0.210% HA PRO 52 - HN THR 95 8.25 +/- 2.01 6.131% * 0.4712% (0.79 0.02 20.01) = 0.081% HA GLU- 75 - HN THR 95 9.42 +/- 1.64 1.521% * 0.5872% (0.99 0.02 0.02) = 0.025% HA ALA 91 - HN THR 95 9.59 +/- 1.17 0.884% * 0.4497% (0.76 0.02 0.02) = 0.011% HA GLU- 56 - HN THR 95 13.76 +/- 3.63 0.725% * 0.5278% (0.89 0.02 0.02) = 0.011% HA ARG+ 84 - HN THR 95 13.40 +/- 3.08 0.322% * 0.5278% (0.89 0.02 0.02) = 0.005% HD3 PRO 59 - HN THR 95 15.30 +/- 3.20 0.165% * 0.4712% (0.79 0.02 0.02) = 0.002% HA SER 85 - HN THR 95 14.89 +/- 2.88 0.161% * 0.4712% (0.79 0.02 0.02) = 0.002% HA VAL 65 - HN THR 95 14.02 +/- 2.62 0.130% * 0.5105% (0.86 0.02 0.02) = 0.002% HA LEU 90 - HN THR 95 12.48 +/- 1.62 0.344% * 0.1165% (0.20 0.02 0.02) = 0.001% HA PRO 59 - HN THR 95 17.54 +/- 3.13 0.046% * 0.2865% (0.48 0.02 0.02) = 0.000% HA THR 106 - HN THR 95 16.83 +/- 2.65 0.041% * 0.2007% (0.34 0.02 0.02) = 0.000% HA HIS+ 4 - HN THR 95 22.48 +/- 4.61 0.008% * 0.4042% (0.68 0.02 0.02) = 0.000% HA LYS+ 108 - HN THR 95 21.36 +/- 3.32 0.008% * 0.3096% (0.52 0.02 0.02) = 0.000% HA HIS+ 8 - HN THR 95 19.50 +/- 4.08 0.015% * 0.1031% (0.17 0.02 0.02) = 0.000% HA2 GLY 114 - HN THR 95 31.72 +/- 5.39 0.001% * 0.4712% (0.79 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 14 structures by 0.95 A, eliminated. Peak unassigned. Peak 92 (8.77, 8.78, 126.61 ppm): 1 diagonal assignment: * HN THR 95 - HN THR 95 (0.89) kept Peak 93 (3.99, 8.78, 126.61 ppm): 8 chemical-shift based assignments, quality = 0.955, support = 2.72, residual support = 11.8: * O HB THR 95 - HN THR 95 2.96 +/- 0.63 88.526% * 50.2893% (0.99 2.59 10.96) = 91.081% kept HD3 PRO 52 - HN THR 95 5.64 +/- 1.59 9.095% * 47.8858% (0.61 4.03 20.01) = 8.910% kept HB3 SER 77 - HN THR 95 11.89 +/- 2.54 0.434% * 0.3835% (0.98 0.02 0.02) = 0.003% HA ALA 93 - HN THR 95 6.24 +/- 0.24 1.605% * 0.0864% (0.22 0.02 0.02) = 0.003% HA1 GLY 92 - HN THR 95 8.45 +/- 0.43 0.294% * 0.3882% (0.99 0.02 0.02) = 0.002% HA LYS+ 44 - HN THR 95 14.92 +/- 3.55 0.042% * 0.3882% (0.99 0.02 0.02) = 0.000% HB THR 39 - HN THR 95 21.25 +/- 3.21 0.002% * 0.2819% (0.72 0.02 0.02) = 0.000% HB3 HIS+ 5 - HN THR 95 24.83 +/- 4.70 0.001% * 0.2967% (0.76 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.67, 8.78, 126.61 ppm): 4 chemical-shift based assignments, quality = 0.406, support = 3.45, residual support = 11.1: QG2 VAL 94 - HN THR 95 2.75 +/- 0.67 95.350% * 97.6405% (0.41 3.45 11.12) = 99.974% kept QD1 ILE 19 - HN THR 95 9.04 +/- 3.15 3.372% * 0.4700% (0.34 0.02 0.02) = 0.017% HG12 ILE 19 - HN THR 95 10.30 +/- 3.66 1.215% * 0.6177% (0.44 0.02 0.02) = 0.008% QG1 VAL 62 - HN THR 95 11.82 +/- 2.35 0.063% * 1.2718% (0.91 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 95 (1.07, 8.78, 126.61 ppm): 3 chemical-shift based assignments, quality = 0.622, support = 2.94, residual support = 10.3: QG2 THR 95 - HN THR 95 2.89 +/- 0.76 93.922% * 48.9512% (0.60 3.01 10.96) = 93.739% kept HG LEU 74 - HN THR 95 5.81 +/- 1.26 6.025% * 50.9659% (0.95 1.98 0.13) = 6.261% kept QG2 THR 79 - HN THR 95 13.51 +/- 2.70 0.053% * 0.0829% (0.15 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 96 (4.86, 8.78, 126.61 ppm): 3 chemical-shift based assignments, quality = 0.989, support = 3.47, residual support = 11.0: * O HA THR 95 - HN THR 95 2.91 +/- 0.02 98.985% * 99.2622% (0.99 3.47 10.96) = 99.996% kept HA ILE 19 - HN THR 95 10.76 +/- 3.54 0.685% * 0.4369% (0.76 0.02 0.02) = 0.003% HA SER 69 - HN THR 95 8.88 +/- 1.95 0.330% * 0.3008% (0.52 0.02 0.02) = 0.001% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 97 (4.40, 8.78, 126.61 ppm): 12 chemical-shift based assignments, quality = 0.756, support = 2.83, residual support = 6.42: HA VAL 73 - HN THR 95 6.47 +/- 2.68 40.897% * 57.0561% (0.94 2.59 1.76) = 66.769% kept HD3 PRO 52 - HN THR 95 5.64 +/- 1.59 30.007% * 30.5109% (0.32 4.03 20.01) = 26.198% kept HA TRP 51 - HN THR 95 6.27 +/- 2.29 23.234% * 10.5264% (0.60 0.75 0.02) = 6.998% kept HA LYS+ 66 - HN THR 95 11.28 +/- 2.42 3.949% * 0.1737% (0.37 0.02 0.02) = 0.020% HA HIS+ 14 - HN THR 95 10.94 +/- 2.81 1.388% * 0.2807% (0.60 0.02 0.02) = 0.011% HA THR 24 - HN THR 95 24.48 +/- 4.97 0.149% * 0.2994% (0.64 0.02 0.02) = 0.001% HA ASN 57 - HN THR 95 16.22 +/- 3.16 0.248% * 0.1737% (0.37 0.02 0.02) = 0.001% HA SER 88 - HN THR 95 16.93 +/- 2.91 0.068% * 0.4272% (0.91 0.02 0.02) = 0.001% HA LYS+ 60 - HN THR 95 18.41 +/- 3.32 0.037% * 0.1287% (0.27 0.02 0.02) = 0.000% HA THR 38 - HN THR 95 21.25 +/- 4.09 0.014% * 0.0916% (0.20 0.02 0.02) = 0.000% HA ALA 37 - HN THR 95 22.58 +/- 4.36 0.008% * 0.1579% (0.34 0.02 0.02) = 0.000% HA CYS 121 - HN THR 95 47.00 +/- 8.91 0.000% * 0.1737% (0.37 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 1 structures by 0.09 A, kept. Peak 98 (1.84, 8.78, 126.61 ppm): 10 chemical-shift based assignments, quality = 0.446, support = 2.96, residual support = 11.9: HD3 PRO 52 - HN THR 95 5.64 +/- 1.59 48.897% * 34.1465% (0.26 4.03 20.01) = 57.393% kept HB3 LYS+ 72 - HN THR 95 8.20 +/- 3.01 17.824% * 46.4924% (0.83 1.72 0.49) = 28.486% kept HB VAL 73 - HN THR 95 7.65 +/- 3.24 25.241% * 16.1138% (0.44 1.11 1.76) = 13.981% kept HB2 LYS+ 66 - HN THR 95 11.41 +/- 2.49 5.554% * 0.6441% (0.99 0.02 0.02) = 0.123% HD3 LYS+ 72 - HN THR 95 9.46 +/- 2.83 2.020% * 0.1278% (0.20 0.02 0.49) = 0.009% HB2 PRO 104 - HN THR 95 13.09 +/- 2.50 0.197% * 0.5169% (0.79 0.02 0.02) = 0.003% HB3 PRO 59 - HN THR 95 17.55 +/- 3.57 0.160% * 0.6107% (0.94 0.02 0.02) = 0.003% HB2 PRO 59 - HN THR 95 17.72 +/- 3.47 0.102% * 0.5169% (0.79 0.02 0.02) = 0.002% HG3 PRO 112 - HN THR 95 26.96 +/- 4.57 0.005% * 0.6107% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN THR 95 39.70 +/- 6.51 0.000% * 0.2202% (0.34 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 1 structures by 0.11 A, kept. Peak 99 (4.05, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 100 (0.86, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 101 (8.33, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 102 (7.86, 7.85, 126.70 ppm): 1 diagonal assignment: * HD22 ASN 89 - HD22 ASN 89 (0.94) kept Peak 103 (5.90, 7.85, 126.70 ppm): 1 chemical-shift based assignment, quality = 0.995, support = 0.02, residual support = 0.597: * HA ASN 89 - HD22 ASN 89 4.34 +/- 0.48 100.000% *100.0000% (1.00 0.02 0.60) = 100.000% kept 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 104 (4.06, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 105 (8.30, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 106 (1.78, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 107 (0.84, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 108 (4.37, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 109 (1.39, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 110 (4.12, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 111 (8.47, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 112 (7.76, 7.75, 125.98 ppm): 2 diagonal assignments: HN VAL 125 - HN VAL 125 (0.80) kept HN SER 124 - HN SER 124 (0.80) kept Reference assignment not found: HN VAL 125 - HN SER 124 Peak 113 (3.88, 7.75, 125.98 ppm): 24 chemical-shift based assignments, quality = 0.869, support = 0.999, residual support = 0.991: * O HA VAL 125 - HN VAL 125 2.91 +/- 0.03 96.260% * 79.1871% (0.87 1.00 0.99) = 99.926% kept HA VAL 125 - HN SER 124 5.03 +/- 0.15 3.739% * 1.5141% (0.83 0.02 0.02) = 0.074% HD2 PRO 116 - HN SER 124 25.77 +/- 2.83 0.000% * 1.5007% (0.82 0.02 0.02) = 0.000% HD2 PRO 116 - HN VAL 125 28.78 +/- 3.46 0.000% * 1.5697% (0.86 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 124 55.28 +/-14.76 0.000% * 1.0774% (0.59 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 124 53.99 +/-13.42 0.000% * 1.4612% (0.80 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 125 57.62 +/-15.37 0.000% * 1.1270% (0.62 0.02 0.02) = 0.000% HA VAL 87 - HN SER 124 55.77 +/-14.64 0.000% * 0.8572% (0.47 0.02 0.02) = 0.000% HD2 PRO 86 - HN VAL 125 56.21 +/-14.05 0.000% * 1.5284% (0.84 0.02 0.02) = 0.000% HB2 SER 85 - HN SER 124 53.83 +/-12.63 0.000% * 1.3578% (0.75 0.02 0.02) = 0.000% HA VAL 87 - HN VAL 125 57.99 +/-15.41 0.000% * 0.8966% (0.49 0.02 0.02) = 0.000% HB2 SER 85 - HN VAL 125 56.09 +/-13.33 0.000% * 1.4203% (0.78 0.02 0.02) = 0.000% HB3 SER 88 - HN SER 124 55.97 +/-13.97 0.000% * 0.7370% (0.40 0.02 0.02) = 0.000% HB3 SER 88 - HN VAL 125 58.14 +/-14.67 0.000% * 0.7709% (0.42 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 124 50.61 +/-10.47 0.000% * 1.0467% (0.57 0.02 0.02) = 0.000% HA ILE 48 - HN SER 124 53.06 +/-13.20 0.000% * 0.5729% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 125 53.07 +/-11.37 0.000% * 1.0949% (0.60 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 125 55.40 +/-14.00 0.000% * 0.5993% (0.33 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 124 48.80 +/-10.46 0.000% * 0.3543% (0.19 0.02 0.02) = 0.000% HD3 PRO 86 - HN SER 124 53.08 +/-13.19 0.000% * 0.2336% (0.13 0.02 0.02) = 0.000% HB2 SER 77 - HN SER 124 48.57 +/-10.79 0.000% * 0.2336% (0.13 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 125 51.27 +/-11.20 0.000% * 0.3706% (0.20 0.02 0.02) = 0.000% HD3 PRO 86 - HN VAL 125 55.32 +/-13.77 0.000% * 0.2444% (0.13 0.02 0.02) = 0.000% HB2 SER 77 - HN VAL 125 51.03 +/-11.49 0.000% * 0.2444% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 114 (8.36, 8.38, 125.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 115 (0.83, 8.38, 125.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (7.75, 7.77, 125.85 ppm): 2 diagonal assignments: * HN VAL 125 - HN VAL 125 (0.66) kept HN SER 124 - HN SER 124 (0.65) kept Peak 117 (4.48, 7.77, 125.85 ppm): 26 chemical-shift based assignments, quality = 0.649, support = 1.0, residual support = 0.999: * O HA CYS 123 - HN SER 124 2.27 +/- 0.02 99.760% * 77.7932% (0.65 1.00 1.00) = 99.995% kept HA CYS 123 - HN VAL 125 6.21 +/- 0.07 0.240% * 1.4653% (0.61 0.02 0.02) = 0.005% HA PRO 86 - HN SER 124 53.51 +/-14.03 0.000% * 0.8711% (0.36 0.02 0.02) = 0.000% HA ASN 76 - HN SER 124 48.42 +/-10.09 0.000% * 1.8380% (0.77 0.02 0.02) = 0.000% HA SER 77 - HN SER 124 48.18 +/-10.50 0.000% * 1.3347% (0.56 0.02 0.02) = 0.000% HA LYS+ 32 - HN SER 124 52.84 +/-14.87 0.000% * 1.0223% (0.43 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 125 50.88 +/-10.92 0.000% * 1.7310% (0.72 0.02 0.02) = 0.000% HA PRO 86 - HN VAL 125 55.76 +/-14.64 0.000% * 0.8204% (0.34 0.02 0.02) = 0.000% HA SER 77 - HN VAL 125 50.68 +/-11.20 0.000% * 1.2570% (0.52 0.02 0.02) = 0.000% HA ALA 103 - HN SER 124 46.99 +/- 9.54 0.000% * 1.1001% (0.46 0.02 0.02) = 0.000% HA LYS+ 32 - HN VAL 125 55.30 +/-15.44 0.000% * 0.9627% (0.40 0.02 0.02) = 0.000% HA ALA 103 - HN VAL 125 49.39 +/-10.54 0.000% * 1.0360% (0.43 0.02 0.02) = 0.000% HA ILE 100 - HN VAL 125 48.50 +/-10.16 0.000% * 0.6868% (0.29 0.02 0.02) = 0.000% HA ILE 100 - HN SER 124 46.07 +/- 8.99 0.000% * 0.7292% (0.30 0.02 0.02) = 0.000% HA ILE 101 - HN VAL 125 49.52 +/-10.71 0.000% * 0.6242% (0.26 0.02 0.02) = 0.000% HA ILE 101 - HN SER 124 47.08 +/- 9.62 0.000% * 0.6628% (0.28 0.02 0.02) = 0.000% HA LYS+ 55 - HN SER 124 49.95 +/-11.67 0.000% * 0.5997% (0.25 0.02 0.02) = 0.000% HA VAL 73 - HN SER 124 50.22 +/- 9.25 0.000% * 0.9981% (0.42 0.02 0.02) = 0.000% HB THR 46 - HN SER 124 55.46 +/-14.21 0.000% * 0.5997% (0.25 0.02 0.02) = 0.000% HA LYS+ 55 - HN VAL 125 52.38 +/-12.40 0.000% * 0.5648% (0.24 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 125 52.73 +/-10.14 0.000% * 0.9400% (0.39 0.02 0.02) = 0.000% HB THR 46 - HN VAL 125 57.81 +/-15.00 0.000% * 0.5648% (0.24 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 124 50.61 +/-10.47 0.000% * 0.5415% (0.23 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 125 53.07 +/-11.37 0.000% * 0.5100% (0.21 0.02 0.02) = 0.000% HA GLU- 50 - HN SER 124 52.29 +/-12.29 0.000% * 0.3845% (0.16 0.02 0.02) = 0.000% HA GLU- 50 - HN VAL 125 54.73 +/-13.06 0.000% * 0.3621% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 118 (0.84, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 119 (1.57, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 120 (4.10, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 121 (8.33, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 122 (1.69, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 123 (8.59, 8.60, 125.48 ppm): 1 diagonal assignment: * HN LYS+ 20 - HN LYS+ 20 (0.90) kept Peak 124 (4.88, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 3.76, residual support = 16.2: * O HA ILE 19 - HN LYS+ 20 2.25 +/- 0.06 99.655% * 99.1105% (1.00 3.76 16.22) = 99.999% kept HA THR 95 - HN LYS+ 20 12.90 +/- 4.36 0.315% * 0.4028% (0.76 0.02 0.02) = 0.001% HA SER 69 - HN LYS+ 20 13.57 +/- 4.44 0.029% * 0.4866% (0.92 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 125 (0.00, 8.60, 125.48 ppm): 1 chemical-shift based assignment, quality = 0.999, support = 4.74, residual support = 16.2: * QG2 ILE 19 - HN LYS+ 20 3.03 +/- 0.58 100.000% *100.0000% (1.00 4.74 16.22) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 126 (0.67, 8.60, 125.48 ppm): 7 chemical-shift based assignments, quality = 0.58, support = 4.81, residual support = 16.2: QD1 ILE 19 - HN LYS+ 20 4.12 +/- 0.63 59.752% * 43.5618% (0.53 4.72 16.22) = 54.737% kept HG12 ILE 19 - HN LYS+ 20 4.59 +/- 0.75 38.617% * 55.7261% (0.65 4.91 16.22) = 45.255% kept QG2 VAL 94 - HN LYS+ 20 9.99 +/- 2.38 1.319% * 0.2128% (0.61 0.02 0.02) = 0.006% QG1 VAL 62 - HN LYS+ 20 14.27 +/- 2.85 0.206% * 0.3501% (1.00 0.02 0.02) = 0.002% HG LEU 67 - HN LYS+ 20 15.57 +/- 3.84 0.078% * 0.0541% (0.15 0.02 0.02) = 0.000% HB2 LEU 9 - HN LYS+ 20 18.47 +/- 3.88 0.021% * 0.0475% (0.14 0.02 0.02) = 0.000% HG2 PRO 59 - HN LYS+ 20 20.05 +/- 3.89 0.008% * 0.0475% (0.14 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 127 (1.35, 8.60, 125.48 ppm): 11 chemical-shift based assignments, quality = 0.599, support = 4.45, residual support = 12.5: O HB3 LYS+ 20 - HN LYS+ 20 3.05 +/- 0.37 46.104% * 18.0493% (0.41 4.81 11.91) = 46.507% kept * HG3 LYS+ 20 - HN LYS+ 20 4.16 +/- 0.80 15.855% * 30.3480% (0.96 3.45 11.91) = 26.891% kept O HB2 LYS+ 20 - HN LYS+ 20 3.33 +/- 0.47 32.471% * 7.6717% (0.17 4.80 11.91) = 13.922% kept HG13 ILE 19 - HN LYS+ 20 4.90 +/- 0.92 5.254% * 43.1813% (0.98 4.83 16.22) = 12.678% kept HG3 ARG+ 22 - HN LYS+ 20 9.25 +/- 1.32 0.115% * 0.1761% (0.96 0.02 0.27) = 0.001% QB ALA 11 - HN LYS+ 20 12.27 +/- 3.79 0.105% * 0.1033% (0.57 0.02 0.02) = 0.001% HB2 LEU 17 - HN LYS+ 20 9.24 +/- 1.02 0.062% * 0.1395% (0.76 0.02 0.02) = 0.000% QB ALA 91 - HN LYS+ 20 14.74 +/- 3.50 0.015% * 0.1524% (0.83 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 20 12.12 +/- 1.44 0.012% * 0.1017% (0.56 0.02 0.02) = 0.000% QG2 THR 39 - HN LYS+ 20 15.35 +/- 2.89 0.007% * 0.0406% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN LYS+ 20 42.84 +/-11.60 0.000% * 0.0361% (0.20 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.79, 8.60, 125.48 ppm): 6 chemical-shift based assignments, quality = 0.876, support = 0.0199, residual support = 0.0199: HA ASN 15 - HN LYS+ 20 9.19 +/- 2.79 66.389% * 23.0067% (0.94 0.02 0.02) = 91.364% kept HD3 PRO 52 - HN LYS+ 20 11.69 +/- 1.15 20.852% * 3.5060% (0.14 0.02 0.02) = 4.373% kept HA GLU- 107 - HN LYS+ 20 19.35 +/- 5.74 12.229% * 4.8131% (0.20 0.02 0.02) = 3.521% kept HA LYS+ 113 - HN LYS+ 20 28.48 +/- 8.19 0.337% * 24.1058% (0.99 0.02 0.02) = 0.485% HA ASP- 115 - HN LYS+ 20 32.64 +/- 9.18 0.108% * 21.0968% (0.87 0.02 0.02) = 0.136% HA PRO 116 - HN LYS+ 20 33.59 +/- 9.58 0.086% * 23.4715% (0.96 0.02 0.02) = 0.120% Distance limit 4.22 A violated in 18 structures by 3.82 A, eliminated. Peak unassigned. Peak 129 (1.02, 8.60, 125.48 ppm): 4 chemical-shift based assignments, quality = 0.486, support = 4.67, residual support = 11.9: * HG2 LYS+ 20 - HN LYS+ 20 4.12 +/- 0.63 96.980% * 97.7337% (0.49 4.67 11.91) = 99.978% kept QG1 VAL 99 - HN LYS+ 20 11.07 +/- 2.37 2.490% * 0.6565% (0.76 0.02 0.02) = 0.017% HG13 ILE 100 - HN LYS+ 20 15.90 +/- 3.87 0.274% * 0.8571% (1.00 0.02 0.02) = 0.002% HG LEU 74 - HN LYS+ 20 12.12 +/- 1.44 0.256% * 0.7526% (0.88 0.02 0.02) = 0.002% Distance limit 4.65 A violated in 0 structures by 0.01 A, kept. Peak 130 (4.65, 8.60, 125.48 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 3.62, residual support = 11.9: * O HA LYS+ 20 - HN LYS+ 20 2.91 +/- 0.03 99.959% * 98.8307% (1.00 3.62 11.91) = 100.000% kept HD3 PRO 52 - HN LYS+ 20 11.69 +/- 1.15 0.034% * 0.1077% (0.20 0.02 0.02) = 0.000% HA ASP- 36 - HN LYS+ 20 16.80 +/- 1.45 0.003% * 0.4371% (0.80 0.02 0.02) = 0.000% HA TYR 83 - HN LYS+ 20 20.02 +/- 4.45 0.004% * 0.1685% (0.31 0.02 0.02) = 0.000% HA LYS+ 120 - HN LYS+ 20 43.02 +/-11.46 0.000% * 0.4560% (0.83 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 131 (7.94, 7.94, 125.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 132 (4.52, 7.94, 125.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 133 (5.25, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 1.42, residual support = 4.12: * O HA PHE 21 - HN ARG+ 22 2.25 +/- 0.03 100.000% *100.0000% (0.92 1.42 4.12) = 100.000% kept Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 134 (1.20, 8.94, 125.29 ppm): 3 chemical-shift based assignments, quality = 0.813, support = 0.02, residual support = 0.02: HG LEU 74 - HN ARG+ 22 17.96 +/- 1.92 47.072% * 40.5761% (0.93 0.02 0.02) = 56.515% kept HB ILE 68 - HN ARG+ 22 19.32 +/- 2.84 36.562% * 24.6129% (0.57 0.02 0.02) = 26.627% kept HD2 LYS+ 111 - HN ARG+ 22 28.64 +/- 9.21 16.366% * 34.8111% (0.80 0.02 0.02) = 16.857% kept Distance limit 4.18 A violated in 20 structures by 11.27 A, eliminated. Peak unassigned. Peak 135 (0.94, 8.94, 125.29 ppm): 12 chemical-shift based assignments, quality = 0.836, support = 2.29, residual support = 3.04: QG2 ILE 29 - HN ARG+ 22 4.47 +/- 0.99 66.664% * 41.6260% (0.80 2.14 3.04) = 62.683% kept HG12 ILE 29 - HN ARG+ 22 5.55 +/- 1.49 29.996% * 55.0264% (0.90 2.53 3.04) = 37.284% kept QG1 VAL 105 - HN ARG+ 22 17.01 +/- 5.49 2.330% * 0.4840% (1.00 0.02 0.02) = 0.025% QG2 VAL 99 - HN ARG+ 22 16.07 +/- 3.95 0.403% * 0.2942% (0.61 0.02 0.02) = 0.003% QD1 LEU 17 - HN ARG+ 22 13.35 +/- 1.79 0.138% * 0.4808% (0.99 0.02 0.02) = 0.001% QG2 VAL 62 - HN ARG+ 22 18.41 +/- 4.08 0.151% * 0.4208% (0.87 0.02 0.02) = 0.001% QG2 VAL 73 - HN ARG+ 22 16.00 +/- 2.90 0.134% * 0.2746% (0.57 0.02 0.02) = 0.001% QD1 ILE 100 - HN ARG+ 22 17.56 +/- 4.62 0.139% * 0.0750% (0.15 0.02 0.02) = 0.000% HG LEU 74 - HN ARG+ 22 17.96 +/- 1.92 0.020% * 0.3221% (0.66 0.02 0.02) = 0.000% HG12 ILE 68 - HN ARG+ 22 19.45 +/- 3.00 0.012% * 0.3884% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN ARG+ 22 24.36 +/- 4.43 0.012% * 0.3332% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN ARG+ 22 45.64 +/-14.28 0.000% * 0.2746% (0.57 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.02 A, kept. Peak 136 (0.72, 8.94, 125.29 ppm): 12 chemical-shift based assignments, quality = 0.808, support = 0.0198, residual support = 0.0198: QG2 VAL 40 - HN ARG+ 22 16.27 +/- 4.35 17.049% * 13.1645% (1.00 0.02 0.02) = 23.389% kept QD1 ILE 68 - HN ARG+ 22 15.84 +/- 2.98 15.412% * 12.1523% (0.92 0.02 0.02) = 19.517% kept QG2 ILE 48 - HN ARG+ 22 15.69 +/- 2.85 14.717% * 9.5594% (0.73 0.02 0.02) = 14.660% kept QG2 ILE 101 - HN ARG+ 22 15.73 +/- 2.10 15.316% * 7.9847% (0.61 0.02 0.02) = 12.744% kept QD2 LEU 9 - HN ARG+ 22 18.33 +/- 4.40 8.440% * 12.1523% (0.92 0.02 0.02) = 10.688% kept QD1 LEU 9 - HN ARG+ 22 18.45 +/- 4.77 9.885% * 10.0607% (0.76 0.02 0.02) = 10.364% kept HG3 LYS+ 66 - HN ARG+ 22 20.62 +/- 3.85 4.115% * 7.9847% (0.61 0.02 0.02) = 3.424% kept HG LEU 67 - HN ARG+ 22 20.34 +/- 4.37 4.653% * 3.6602% (0.28 0.02 0.02) = 1.775% kept HB2 LEU 9 - HN ARG+ 22 21.24 +/- 5.06 3.459% * 4.0632% (0.31 0.02 0.02) = 1.465% kept HG LEU 74 - HN ARG+ 22 17.96 +/- 1.92 5.541% * 2.1070% (0.16 0.02 0.02) = 1.217% kept HG2 PRO 59 - HN ARG+ 22 24.74 +/- 4.45 1.241% * 4.0632% (0.31 0.02 0.02) = 0.526% HG2 LYS+ 120 - HN ARG+ 22 45.09 +/-13.73 0.172% * 13.0480% (0.99 0.02 0.02) = 0.234% Distance limit 4.48 A violated in 20 structures by 5.83 A, eliminated. Peak unassigned. Peak 137 (5.14, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 2.55, residual support = 7.55: * O HA ARG+ 22 - HN ARG+ 22 2.88 +/- 0.02 100.000% *100.0000% (0.65 2.55 7.55) = 100.000% kept Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 138 (8.29, 8.94, 125.29 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 0.0196, residual support = 0.0196: HN ASP- 28 - HN ARG+ 22 5.72 +/- 2.08 95.708% * 18.7459% (1.00 0.02 0.02) = 97.977% kept HN HIS+ 8 - HN ARG+ 22 22.70 +/- 5.62 0.527% * 18.7043% (1.00 0.02 0.02) = 0.539% HN GLN 16 - HN ARG+ 22 14.79 +/- 2.12 1.202% * 5.7859% (0.31 0.02 0.02) = 0.380% HN VAL 99 - HN ARG+ 22 18.87 +/- 3.69 1.517% * 4.1735% (0.22 0.02 0.02) = 0.346% HN LEU 9 - HN ARG+ 22 21.54 +/- 5.19 0.313% * 16.2608% (0.87 0.02 0.02) = 0.278% HN ALA 91 - HN ARG+ 22 23.23 +/- 5.80 0.369% * 13.6123% (0.73 0.02 0.02) = 0.274% HN ASN 89 - HN ARG+ 22 26.85 +/- 6.80 0.136% * 15.0106% (0.80 0.02 0.02) = 0.111% HN HIS+ 7 - HN ARG+ 22 23.96 +/- 6.01 0.229% * 7.7067% (0.41 0.02 0.02) = 0.096% Distance limit 5.00 A violated in 9 structures by 1.31 A, eliminated. Peak unassigned. Peak 139 (1.67, 8.94, 125.29 ppm): 12 chemical-shift based assignments, quality = 0.526, support = 2.72, residual support = 7.55: * O HB3 ARG+ 22 - HN ARG+ 22 2.61 +/- 0.44 99.920% * 89.7580% (0.53 2.72 7.55) = 99.999% kept HB3 GLU- 18 - HN ARG+ 22 11.87 +/- 0.73 0.019% * 1.0470% (0.84 0.02 0.02) = 0.000% HB2 GLU- 18 - HN ARG+ 22 12.69 +/- 0.92 0.017% * 1.0873% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN ARG+ 22 22.17 +/- 4.38 0.024% * 0.6595% (0.53 0.02 0.02) = 0.000% HB3 MET 97 - HN ARG+ 22 17.97 +/- 5.26 0.007% * 0.7603% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 66 - HN ARG+ 22 20.38 +/- 3.82 0.004% * 1.2507% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN ARG+ 22 20.20 +/- 3.48 0.002% * 1.2287% (0.98 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN ARG+ 22 25.58 +/- 4.88 0.002% * 1.0470% (0.84 0.02 0.02) = 0.000% HB VAL 99 - HN ARG+ 22 18.91 +/- 4.33 0.002% * 0.6595% (0.53 0.02 0.02) = 0.000% HB2 HIS+ 8 - HN ARG+ 22 22.26 +/- 5.57 0.001% * 1.0470% (0.84 0.02 0.02) = 0.000% HD3 PRO 52 - HN ARG+ 22 17.61 +/- 1.38 0.002% * 0.2262% (0.18 0.02 0.02) = 0.000% HB3 MET 126 - HN ARG+ 22 59.24 +/-14.59 0.000% * 1.2287% (0.98 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 140 (1.34, 8.94, 125.29 ppm): 8 chemical-shift based assignments, quality = 0.481, support = 2.45, residual support = 6.78: * HG3 ARG+ 22 - HN ARG+ 22 3.96 +/- 0.79 85.869% * 54.8602% (0.45 2.60 7.55) = 89.529% kept HG3 LYS+ 20 - HN ARG+ 22 6.07 +/- 0.95 13.185% * 41.7507% (0.76 1.16 0.27) = 10.462% kept HG13 ILE 19 - HN ARG+ 22 10.18 +/- 1.22 0.609% * 0.4574% (0.49 0.02 0.02) = 0.005% QB ALA 11 - HN ARG+ 22 15.26 +/- 4.53 0.133% * 0.9376% (1.00 0.02 0.02) = 0.002% HB2 LEU 17 - HN ARG+ 22 15.30 +/- 1.19 0.042% * 0.9069% (0.97 0.02 0.02) = 0.001% QB ALA 103 - HN ARG+ 22 15.99 +/- 3.83 0.073% * 0.2613% (0.28 0.02 0.02) = 0.000% QB ALA 91 - HN ARG+ 22 18.61 +/- 4.37 0.071% * 0.2613% (0.28 0.02 0.02) = 0.000% HG LEU 74 - HN ARG+ 22 17.96 +/- 1.92 0.018% * 0.5645% (0.60 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 141 (1.13, 8.19, 125.39 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 3.88, residual support = 11.1: * O QB ALA 33 - HN ALA 33 2.21 +/- 0.09 91.071% * 46.3014% (0.99 3.82 10.29) = 89.915% kept HG3 LYS+ 32 - HN ALA 33 3.82 +/- 0.84 8.920% * 53.0201% (1.00 4.35 18.33) = 10.085% kept QG2 THR 96 - HN ALA 33 14.75 +/- 4.37 0.005% * 0.1581% (0.65 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 33 17.79 +/- 2.99 0.001% * 0.2442% (1.00 0.02 0.02) = 0.000% QG2 THR 61 - HN ALA 33 16.31 +/- 4.31 0.002% * 0.0377% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 33 31.23 +/- 9.81 0.000% * 0.1957% (0.80 0.02 0.02) = 0.000% HG3 PRO 59 - HN ALA 33 20.84 +/- 5.62 0.001% * 0.0428% (0.17 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 142 (4.47, 8.19, 125.39 ppm): 12 chemical-shift based assignments, quality = 0.964, support = 3.93, residual support = 18.3: * O HA LYS+ 32 - HN ALA 33 2.33 +/- 0.09 99.986% * 96.6175% (0.96 3.93 18.33) = 100.000% kept HA GLU- 50 - HN ALA 33 14.48 +/- 3.32 0.007% * 0.3298% (0.65 0.02 0.02) = 0.000% HA ALA 103 - HN ALA 33 20.52 +/- 5.39 0.001% * 0.4997% (0.98 0.02 0.02) = 0.000% HA ILE 101 - HN ALA 33 19.63 +/- 3.93 0.001% * 0.4258% (0.83 0.02 0.02) = 0.000% HA ILE 100 - HN ALA 33 20.73 +/- 3.84 0.001% * 0.4422% (0.87 0.02 0.02) = 0.000% HA VAL 99 - HN ALA 33 19.97 +/- 4.26 0.001% * 0.2481% (0.49 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 33 16.72 +/- 3.02 0.002% * 0.1457% (0.29 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 33 19.40 +/- 3.18 0.001% * 0.3015% (0.59 0.02 0.02) = 0.000% HA PRO 86 - HN ALA 33 30.28 +/- 5.84 0.000% * 0.4706% (0.92 0.02 0.02) = 0.000% HA ASN 76 - HN ALA 33 24.35 +/- 2.73 0.000% * 0.2481% (0.49 0.02 0.02) = 0.000% HA SER 77 - HN ALA 33 24.99 +/- 3.60 0.000% * 0.1135% (0.22 0.02 0.02) = 0.000% HA CYS 123 - HN ALA 33 51.99 +/-15.09 0.000% * 0.1573% (0.31 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.58, 8.19, 125.39 ppm): 13 chemical-shift based assignments, quality = 0.66, support = 4.52, residual support = 18.1: HB3 LYS+ 32 - HN ALA 33 3.47 +/- 0.62 61.575% * 56.4517% (0.73 4.65 18.33) = 84.507% kept HD3 LYS+ 32 - HN ALA 33 4.38 +/- 1.43 35.878% * 16.5001% (0.25 3.96 18.33) = 14.392% kept HB2 PRO 31 - HN ALA 33 6.66 +/- 0.73 1.783% * 25.2850% (1.00 1.52 0.02) = 1.096% kept HB ILE 19 - HN ALA 33 9.39 +/- 2.18 0.568% * 0.3085% (0.92 0.02 0.02) = 0.004% HG13 ILE 29 - HN ALA 33 10.41 +/- 2.03 0.096% * 0.1031% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN ALA 33 22.14 +/- 5.43 0.025% * 0.3161% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ALA 33 22.06 +/- 5.83 0.023% * 0.2791% (0.83 0.02 0.02) = 0.000% HG LEU 17 - HN ALA 33 16.49 +/- 2.59 0.009% * 0.2997% (0.90 0.02 0.02) = 0.000% HB3 LEU 17 - HN ALA 33 15.47 +/- 2.67 0.015% * 0.0585% (0.17 0.02 0.02) = 0.000% QG2 THR 24 - HN ALA 33 15.79 +/- 2.36 0.012% * 0.0744% (0.22 0.02 0.02) = 0.000% HB3 LEU 90 - HN ALA 33 24.45 +/- 5.98 0.005% * 0.1374% (0.41 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 33 16.72 +/- 3.02 0.008% * 0.0489% (0.15 0.02 0.02) = 0.000% HB3 LEU 9 - HN ALA 33 24.02 +/- 5.50 0.002% * 0.1374% (0.41 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 144 (8.19, 8.19, 125.39 ppm): 1 diagonal assignment: * HN ALA 33 - HN ALA 33 (0.94) kept Peak 145 (4.92, 8.19, 125.39 ppm): 3 chemical-shift based assignments, quality = 0.922, support = 3.05, residual support = 10.3: * O HA ALA 33 - HN ALA 33 2.90 +/- 0.03 99.994% * 98.6588% (0.92 3.05 10.29) = 100.000% kept HA HIS+ 98 - HN ALA 33 19.28 +/- 4.46 0.004% * 0.6944% (0.99 0.02 0.02) = 0.000% HA GLN 102 - HN ALA 33 20.87 +/- 4.55 0.002% * 0.6468% (0.92 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 146 (1.28, 8.19, 125.39 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 3.33, residual support = 18.3: HG2 LYS+ 32 - HN ALA 33 3.64 +/- 0.91 86.129% * 96.3224% (0.65 3.34 18.33) = 99.915% kept QG2 THR 46 - HN ALA 33 9.86 +/- 4.76 13.791% * 0.5055% (0.57 0.02 0.02) = 0.084% HB2 LYS+ 55 - HN ALA 33 20.21 +/- 5.20 0.047% * 0.7150% (0.80 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 33 17.79 +/- 2.99 0.020% * 0.6752% (0.76 0.02 0.02) = 0.000% HB3 LEU 74 - HN ALA 33 19.04 +/- 3.26 0.013% * 0.8909% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 81 - HN ALA 33 29.18 +/- 3.31 0.001% * 0.8909% (1.00 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 147 (8.78, 8.19, 125.39 ppm): 4 chemical-shift based assignments, quality = 0.486, support = 3.32, residual support = 12.7: * HN PHE 34 - HN ALA 33 4.48 +/- 0.09 99.542% * 97.3109% (0.49 3.32 12.72) = 99.996% kept HN SER 69 - HN ALA 33 17.21 +/- 4.40 0.175% * 1.1123% (0.92 0.02 0.02) = 0.002% HN THR 95 - HN ALA 33 17.06 +/- 4.74 0.160% * 1.2049% (1.00 0.02 0.02) = 0.002% HN VAL 62 - HN ALA 33 18.57 +/- 5.48 0.123% * 0.3719% (0.31 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 149 (4.68, 8.12, 125.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 150 (4.23, 8.12, 125.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 151 (8.02, 8.01, 125.15 ppm): 1 diagonal assignment: * HN LYS+ 111 - HN LYS+ 111 (0.96) kept Peak 152 (4.34, 8.01, 125.15 ppm): 12 chemical-shift based assignments, quality = 0.402, support = 0.0197, residual support = 0.0197: * HA PRO 112 - HN LYS+ 111 4.90 +/- 0.45 98.142% * 6.6544% (0.41 0.02 0.02) = 98.320% kept HA HIS+ 3 - HN LYS+ 111 28.25 +/-12.34 0.385% * 10.4709% (0.64 0.02 0.02) = 0.607% HA1 GLY 26 - HN LYS+ 111 28.94 +/-10.53 0.249% * 8.5159% (0.52 0.02 0.02) = 0.319% HA2 GLY 26 - HN LYS+ 111 28.79 +/-10.78 0.504% * 3.6036% (0.22 0.02 0.02) = 0.274% HA ILE 29 - HN LYS+ 111 26.93 +/- 9.14 0.305% * 3.2032% (0.20 0.02 0.02) = 0.147% HB3 HIS+ 4 - HN LYS+ 111 27.12 +/-11.40 0.223% * 2.4975% (0.15 0.02 0.02) = 0.084% HA MET 1 - HN LYS+ 111 30.86 +/-12.09 0.075% * 6.6544% (0.41 0.02 0.02) = 0.075% HA VAL 73 - HN LYS+ 111 21.79 +/- 3.86 0.031% * 15.4809% (0.95 0.02 0.02) = 0.071% HA LYS+ 117 - HN LYS+ 111 18.22 +/- 1.39 0.047% * 4.9958% (0.31 0.02 0.02) = 0.035% HB THR 61 - HN LYS+ 111 31.14 +/- 6.35 0.012% * 15.8657% (0.98 0.02 0.02) = 0.028% HA VAL 94 - HN LYS+ 111 25.39 +/- 3.82 0.009% * 16.1503% (0.99 0.02 0.02) = 0.023% HD3 PRO 52 - HN LYS+ 111 22.82 +/- 3.43 0.018% * 5.9074% (0.36 0.02 0.02) = 0.016% Distance limit 5.07 A violated in 0 structures by 0.11 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 153 (4.27, 8.29, 124.59 ppm): 18 chemical-shift based assignments, quality = 0.698, support = 3.24, residual support = 12.5: O HA LEU 90 - HN ALA 91 2.26 +/- 0.07 69.017% * 33.4673% (0.52 3.15 16.25) = 54.473% kept * O HA ALA 91 - HN ALA 91 2.65 +/- 0.29 30.692% * 62.8959% (0.91 3.35 8.05) = 45.525% kept HA ARG+ 84 - HN ALA 91 10.81 +/- 3.21 0.150% * 0.3619% (0.88 0.02 0.02) = 0.001% HA SER 85 - HN ALA 91 9.51 +/- 2.48 0.047% * 0.3742% (0.91 0.02 0.02) = 0.000% HA VAL 65 - HN ALA 91 14.94 +/- 5.40 0.015% * 0.3676% (0.90 0.02 0.02) = 0.000% HA GLU- 56 - HN ALA 91 16.79 +/- 5.73 0.022% * 0.1825% (0.44 0.02 0.02) = 0.000% HA THR 106 - HN ALA 91 19.73 +/- 5.02 0.014% * 0.2866% (0.70 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 13.55 +/- 3.53 0.010% * 0.3742% (0.91 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 91 11.59 +/- 2.38 0.009% * 0.2444% (0.60 0.02 0.02) = 0.000% HA GLU- 75 - HN ALA 91 13.60 +/- 2.97 0.006% * 0.2723% (0.66 0.02 0.02) = 0.000% HD3 PRO 59 - HN ALA 91 18.16 +/- 4.61 0.003% * 0.3742% (0.91 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 91 12.92 +/- 1.85 0.004% * 0.1523% (0.37 0.02 0.02) = 0.000% HA GLU- 18 - HN ALA 91 16.31 +/- 2.95 0.002% * 0.2123% (0.52 0.02 0.02) = 0.000% HA PRO 104 - HN ALA 91 16.56 +/- 4.03 0.005% * 0.0657% (0.16 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 91 19.65 +/- 5.20 0.002% * 0.0579% (0.14 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 91 24.20 +/- 5.56 0.001% * 0.0657% (0.16 0.02 0.02) = 0.000% HA HIS+ 4 - HN ALA 91 26.97 +/- 6.23 0.000% * 0.1043% (0.25 0.02 0.02) = 0.000% HA2 GLY 114 - HN ALA 91 34.96 +/- 5.95 0.000% * 0.1407% (0.34 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 154 (1.37, 8.29, 124.59 ppm): 11 chemical-shift based assignments, quality = 0.865, support = 3.23, residual support = 8.05: * O QB ALA 91 - HN ALA 91 2.61 +/- 0.31 99.871% * 96.2351% (0.86 3.23 8.05) = 100.000% kept HB3 LYS+ 20 - HN ALA 91 18.94 +/- 4.95 0.029% * 0.5815% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ALA 91 19.10 +/- 5.18 0.028% * 0.4075% (0.59 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 91 12.07 +/- 1.46 0.021% * 0.3260% (0.47 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 91 17.80 +/- 3.85 0.010% * 0.4814% (0.70 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 91 19.58 +/- 5.75 0.020% * 0.1103% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 91 20.11 +/- 5.14 0.006% * 0.3066% (0.44 0.02 0.02) = 0.000% HB2 LEU 17 - HN ALA 91 14.17 +/- 2.64 0.011% * 0.1571% (0.23 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 91 25.02 +/- 6.39 0.002% * 0.5044% (0.73 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 21.36 +/- 4.17 0.001% * 0.4574% (0.66 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN ALA 91 46.54 +/- 9.92 0.000% * 0.4327% (0.63 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 155 (1.55, 8.29, 124.59 ppm): 13 chemical-shift based assignments, quality = 0.843, support = 2.75, residual support = 16.2: HB3 LEU 90 - HN ALA 91 3.65 +/- 0.41 94.067% * 95.0842% (0.84 2.75 16.25) = 99.972% kept QG2 VAL 80 - HN ALA 91 12.06 +/- 3.61 4.330% * 0.3642% (0.44 0.02 0.02) = 0.018% HG13 ILE 29 - HN ALA 91 23.93 +/- 6.62 0.848% * 0.7333% (0.90 0.02 0.02) = 0.007% HB3 LEU 9 - HN ALA 91 23.83 +/- 6.74 0.215% * 0.6906% (0.84 0.02 0.02) = 0.002% HD3 LYS+ 60 - HN ALA 91 20.59 +/- 6.42 0.215% * 0.3936% (0.48 0.02 0.02) = 0.001% HG3 LYS+ 60 - HN ALA 91 21.18 +/- 6.19 0.065% * 0.2808% (0.34 0.02 0.02) = 0.000% HG LEU 17 - HN ALA 91 13.73 +/- 1.99 0.053% * 0.3354% (0.41 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 91 12.92 +/- 1.85 0.114% * 0.1027% (0.13 0.02 0.02) = 0.000% HG LEU 9 - HN ALA 91 24.81 +/- 6.36 0.059% * 0.1865% (0.23 0.02 0.02) = 0.000% HB ILE 19 - HN ALA 91 18.05 +/- 3.45 0.017% * 0.3076% (0.38 0.02 0.02) = 0.000% QG2 THR 24 - HN ALA 91 25.44 +/- 5.62 0.003% * 0.7481% (0.91 0.02 0.02) = 0.000% HB2 PRO 31 - HN ALA 91 22.88 +/- 6.15 0.012% * 0.1481% (0.18 0.02 0.02) = 0.000% HB3 LEU 23 - HN ALA 91 27.43 +/- 6.25 0.002% * 0.6249% (0.76 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 156 (0.84, 8.29, 124.59 ppm): 16 chemical-shift based assignments, quality = 0.268, support = 3.03, residual support = 16.2: QD1 LEU 90 - HN ALA 91 3.83 +/- 0.94 55.900% * 51.3241% (0.31 2.75 16.25) = 66.876% kept QD2 LEU 90 - HN ALA 91 4.12 +/- 1.04 36.143% * 39.1247% (0.18 3.61 16.25) = 32.962% kept QD1 ILE 29 - HN ALA 91 20.47 +/- 5.90 4.866% * 0.9505% (0.79 0.02 0.02) = 0.108% QG1 VAL 13 - HN ALA 91 13.77 +/- 4.13 1.848% * 0.8374% (0.70 0.02 0.02) = 0.036% QG2 VAL 13 - HN ALA 91 14.89 +/- 4.19 0.374% * 1.0861% (0.91 0.02 0.02) = 0.009% QG1 VAL 94 - HN ALA 91 8.90 +/- 1.09 0.483% * 0.5334% (0.44 0.02 0.02) = 0.006% QD2 LEU 17 - HN ALA 91 11.94 +/- 2.35 0.258% * 0.3047% (0.25 0.02 0.02) = 0.002% HG LEU 74 - HN ALA 91 12.07 +/- 1.46 0.111% * 0.4391% (0.37 0.02 0.02) = 0.001% HB ILE 101 - HN ALA 91 17.40 +/- 2.12 0.009% * 0.7957% (0.66 0.02 0.02) = 0.000% QD1 ILE 100 - HN ALA 91 19.47 +/- 2.18 0.004% * 1.0782% (0.90 0.02 0.02) = 0.000% QG2 ILE 100 - HN ALA 91 18.96 +/- 2.03 0.005% * 0.3382% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN ALA 91 33.39 +/- 6.33 0.000% * 0.6204% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ALA 91 29.11 +/- 5.29 0.001% * 0.1483% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN ALA 91 32.98 +/- 6.21 0.000% * 0.4113% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ALA 91 41.79 +/- 7.14 0.000% * 1.0575% (0.88 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ALA 91 41.48 +/- 7.38 0.000% * 0.9505% (0.79 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 157 (8.24, 8.24, 124.61 ppm): 1 diagonal assignment: HN ALA 11 - HN ALA 11 (0.06) kept Reference assignment not found: HN GLU- 12 - HN ALA 11 Peak 158 (2.06, 8.24, 124.61 ppm): 13 chemical-shift based assignments, quality = 0.257, support = 1.19, residual support = 4.52: HB3 GLU- 10 - HN ALA 11 3.92 +/- 0.30 97.985% * 89.8497% (0.26 1.19 4.52) = 99.984% kept HB3 LYS+ 110 - HN ALA 11 21.71 +/- 9.06 1.053% * 0.7424% (0.13 0.02 0.02) = 0.009% HB3 GLU- 75 - HN ALA 11 15.27 +/- 4.08 0.160% * 1.4348% (0.24 0.02 0.02) = 0.003% HG3 ARG+ 53 - HN ALA 11 15.53 +/- 2.92 0.075% * 1.3801% (0.24 0.02 0.02) = 0.001% HD3 LYS+ 110 - HN ALA 11 22.36 +/- 9.75 0.412% * 0.2444% (0.04 0.02 0.02) = 0.001% HG3 PRO 86 - HN ALA 11 25.52 +/- 6.25 0.075% * 1.1682% (0.20 0.02 0.02) = 0.001% HB3 GLU- 107 - HN ALA 11 19.52 +/- 6.29 0.126% * 0.5021% (0.09 0.02 0.02) = 0.001% HD3 PRO 52 - HN ALA 11 14.87 +/- 1.80 0.052% * 0.7033% (0.12 0.02 0.02) = 0.000% HB2 GLU- 45 - HN ALA 11 21.98 +/- 4.81 0.020% * 1.5665% (0.27 0.02 0.02) = 0.000% HB3 GLU- 45 - HN ALA 11 21.51 +/- 4.94 0.029% * 0.3163% (0.05 0.02 0.02) = 0.000% HB VAL 62 - HN ALA 11 22.47 +/- 3.31 0.006% * 1.0953% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN ALA 11 42.58 +/-12.56 0.003% * 0.7424% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HN ALA 11 22.38 +/- 3.52 0.006% * 0.2544% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 159 (1.56, 8.33, 124.77 ppm): 12 chemical-shift based assignments, quality = 0.248, support = 2.75, residual support = 16.2: HB3 LEU 90 - HN ALA 91 3.65 +/- 0.41 94.124% * 95.0185% (0.25 2.75 16.25) = 99.982% kept QG2 VAL 80 - HN ALA 91 12.06 +/- 3.61 4.330% * 0.1550% (0.06 0.02 0.02) = 0.008% HG13 ILE 29 - HN ALA 91 23.93 +/- 6.62 0.848% * 0.6587% (0.24 0.02 0.02) = 0.006% HB3 LEU 9 - HN ALA 91 23.83 +/- 6.74 0.217% * 0.6901% (0.25 0.02 0.02) = 0.002% HD3 LYS+ 60 - HN ALA 91 20.59 +/- 6.42 0.215% * 0.5816% (0.21 0.02 0.02) = 0.001% HG3 LYS+ 60 - HN ALA 91 21.18 +/- 6.19 0.065% * 0.4783% (0.17 0.02 0.02) = 0.000% HG LEU 17 - HN ALA 91 13.73 +/- 1.99 0.053% * 0.5321% (0.19 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 91 12.92 +/- 1.85 0.114% * 0.0975% (0.04 0.02 0.02) = 0.000% HB ILE 19 - HN ALA 91 18.05 +/- 3.45 0.017% * 0.5056% (0.18 0.02 0.02) = 0.000% HB2 PRO 31 - HN ALA 91 22.88 +/- 6.15 0.012% * 0.3122% (0.11 0.02 0.02) = 0.000% QG2 THR 24 - HN ALA 91 25.44 +/- 5.62 0.003% * 0.6040% (0.22 0.02 0.02) = 0.000% HB3 LEU 23 - HN ALA 91 27.43 +/- 6.25 0.002% * 0.3663% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 160 (8.30, 8.33, 124.77 ppm): 1 diagonal assignment: * HN ALA 91 - HN ALA 91 (0.25) kept Peak 161 (4.79, 8.97, 124.91 ppm): 18 chemical-shift based assignments, quality = 0.0885, support = 2.35, residual support = 12.1: HA ASN 15 - HN LEU 17 5.06 +/- 1.41 46.137% * 40.7102% (0.12 1.62 1.38) = 61.089% kept HD3 PRO 52 - HN LEU 17 5.60 +/- 1.28 37.360% * 21.1484% (0.02 4.30 42.31) = 25.698% kept HD3 PRO 52 - HN THR 96 6.65 +/- 1.56 14.388% * 28.0624% (0.07 1.99 3.10) = 13.132% kept HA ASN 15 - HN THR 96 10.91 +/- 2.77 1.629% * 1.4473% (0.35 0.02 0.02) = 0.077% HA ASN 15 - HN ARG+ 22 14.07 +/- 3.20 0.228% * 0.2628% (0.06 0.02 0.02) = 0.002% HA GLU- 107 - HN ARG+ 22 22.68 +/- 7.55 0.154% * 0.1488% (0.04 0.02 0.02) = 0.001% HA GLU- 107 - HN THR 96 18.90 +/- 2.81 0.021% * 0.8194% (0.20 0.02 0.02) = 0.001% HA GLU- 107 - HN LEU 17 16.20 +/- 2.78 0.039% * 0.2854% (0.07 0.02 0.02) = 0.000% HA LYS+ 113 - HN THR 96 28.41 +/- 5.47 0.002% * 1.8854% (0.45 0.02 0.02) = 0.000% HA LYS+ 113 - HN LEU 17 25.96 +/- 5.96 0.004% * 0.6567% (0.16 0.02 0.02) = 0.000% HA LYS+ 113 - HN ARG+ 22 30.79 +/-10.04 0.004% * 0.3423% (0.08 0.02 0.02) = 0.000% HA PRO 116 - HN THR 96 34.10 +/- 6.35 0.001% * 1.5232% (0.36 0.02 0.02) = 0.000% HD3 PRO 52 - HN ARG+ 22 17.61 +/- 1.38 0.021% * 0.0513% (0.01 0.02 0.02) = 0.000% HA ASP- 115 - HN THR 96 33.07 +/- 5.63 0.001% * 1.2089% (0.29 0.02 0.02) = 0.000% HA PRO 116 - HN LEU 17 31.63 +/- 7.24 0.002% * 0.5305% (0.13 0.02 0.02) = 0.000% HA ASP- 115 - HN LEU 17 30.65 +/- 6.36 0.002% * 0.4210% (0.10 0.02 0.02) = 0.000% HA PRO 116 - HN ARG+ 22 35.38 +/-11.53 0.003% * 0.2766% (0.07 0.02 0.02) = 0.000% HA ASP- 115 - HN ARG+ 22 34.38 +/-11.37 0.003% * 0.2195% (0.05 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 2 structures by 0.19 A, kept. Peak 162 (1.57, 8.97, 124.91 ppm): 36 chemical-shift based assignments, quality = 0.17, support = 5.16, residual support = 38.2: HG LEU 17 - HN LEU 17 3.32 +/- 1.02 65.907% * 57.7027% (0.17 5.34 39.54) = 94.783% kept HB ILE 19 - HN THR 96 11.22 +/- 4.94 5.300% * 20.0154% (0.47 0.65 0.12) = 2.644% kept HD3 PRO 52 - HN LEU 17 5.60 +/- 1.28 10.824% * 6.6750% (0.02 4.30 42.31) = 1.801% kept HD3 PRO 52 - HN THR 96 6.65 +/- 1.56 3.238% * 8.8572% (0.07 1.99 3.10) = 0.715% HG LEU 17 - HN THR 96 7.56 +/- 1.78 1.937% * 0.6201% (0.48 0.02 0.02) = 0.030% HG13 ILE 29 - HN ARG+ 22 6.14 +/- 1.65 7.062% * 0.0684% (0.05 0.02 3.04) = 0.012% HB ILE 19 - HN LEU 17 8.41 +/- 1.70 1.274% * 0.2146% (0.16 0.02 0.91) = 0.007% HB2 PRO 31 - HN THR 96 17.61 +/- 5.31 0.183% * 0.5191% (0.40 0.02 0.02) = 0.002% HB3 LEU 23 - HN ARG+ 22 6.39 +/- 0.55 2.390% * 0.0223% (0.02 0.02 5.85) = 0.001% QG2 THR 24 - HN ARG+ 22 8.04 +/- 0.78 0.643% * 0.0549% (0.04 0.02 0.02) = 0.001% HB ILE 19 - HN ARG+ 22 9.25 +/- 0.84 0.285% * 0.1118% (0.09 0.02 0.02) = 0.001% HB3 LEU 90 - HN LEU 17 16.76 +/- 3.72 0.165% * 0.1572% (0.12 0.02 0.02) = 0.001% HB3 LEU 90 - HN THR 96 14.64 +/- 2.66 0.050% * 0.4513% (0.35 0.02 0.02) = 0.001% HB3 LYS+ 32 - HN ARG+ 22 9.99 +/- 1.64 0.397% * 0.0464% (0.04 0.02 0.02) = 0.000% HB3 LEU 9 - HN THR 96 18.31 +/- 4.71 0.021% * 0.4513% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LEU 17 13.89 +/- 2.90 0.089% * 0.0890% (0.07 0.02 0.02) = 0.000% HB2 PRO 31 - HN LEU 17 14.87 +/- 2.89 0.043% * 0.1808% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN THR 96 16.63 +/- 5.07 0.022% * 0.2555% (0.20 0.02 0.02) = 0.000% HB2 PRO 31 - HN ARG+ 22 12.11 +/- 2.08 0.058% * 0.0943% (0.07 0.02 0.02) = 0.000% HB3 LEU 9 - HN LEU 17 15.99 +/- 2.75 0.030% * 0.1572% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN THR 96 19.93 +/- 3.45 0.008% * 0.6201% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN THR 96 20.38 +/- 3.24 0.005% * 0.6092% (0.47 0.02 0.02) = 0.000% QG2 THR 24 - HN THR 96 21.65 +/- 4.71 0.006% * 0.3025% (0.23 0.02 0.02) = 0.000% HG13 ILE 29 - HN THR 96 18.84 +/- 4.54 0.004% * 0.3770% (0.29 0.02 0.02) = 0.000% HG13 ILE 29 - HN LEU 17 15.34 +/- 1.95 0.012% * 0.1313% (0.10 0.02 0.02) = 0.000% HG LEU 17 - HN ARG+ 22 16.15 +/- 1.48 0.012% * 0.1126% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LEU 17 19.63 +/- 2.76 0.005% * 0.2122% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LEU 17 19.34 +/- 2.22 0.004% * 0.2160% (0.17 0.02 0.02) = 0.000% HB3 LEU 9 - HN ARG+ 22 21.67 +/- 5.04 0.006% * 0.0819% (0.06 0.02 0.02) = 0.000% QG2 THR 24 - HN LEU 17 19.11 +/- 2.40 0.004% * 0.1054% (0.08 0.02 0.02) = 0.000% HB3 LEU 23 - HN THR 96 22.69 +/- 5.03 0.003% * 0.1230% (0.09 0.02 0.02) = 0.000% HB3 LEU 90 - HN ARG+ 22 24.62 +/- 6.46 0.003% * 0.0819% (0.06 0.02 0.02) = 0.000% HB3 LEU 23 - HN LEU 17 19.80 +/- 2.35 0.003% * 0.0428% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ARG+ 22 26.10 +/- 4.66 0.001% * 0.1126% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN ARG+ 22 26.22 +/- 4.37 0.001% * 0.1106% (0.08 0.02 0.02) = 0.000% HD3 PRO 52 - HN ARG+ 22 17.61 +/- 1.38 0.005% * 0.0162% (0.01 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 163 (4.93, 8.97, 124.91 ppm): 9 chemical-shift based assignments, quality = 0.285, support = 0.0197, residual support = 0.0197: HA HIS+ 98 - HN THR 96 7.28 +/- 1.19 46.959% * 25.5401% (0.35 0.02 0.02) = 73.850% kept HA HIS+ 98 - HN LEU 17 9.18 +/- 2.38 22.521% * 8.8954% (0.12 0.02 0.02) = 12.336% kept HA GLN 102 - HN LEU 17 9.35 +/- 2.88 25.146% * 6.9355% (0.09 0.02 0.02) = 10.739% kept HA GLN 102 - HN THR 96 13.42 +/- 1.76 1.332% * 19.9128% (0.27 0.02 0.02) = 1.633% kept HA ALA 33 - HN THR 96 18.22 +/- 4.42 0.450% * 19.9128% (0.27 0.02 0.02) = 0.552% HA GLN 102 - HN ARG+ 22 19.77 +/- 4.73 1.775% * 3.6154% (0.05 0.02 0.02) = 0.395% HA ALA 33 - HN ARG+ 22 13.62 +/- 1.93 1.146% * 3.6154% (0.05 0.02 0.02) = 0.255% HA ALA 33 - HN LEU 17 16.23 +/- 1.60 0.344% * 6.9355% (0.09 0.02 0.02) = 0.147% HA HIS+ 98 - HN ARG+ 22 19.18 +/- 4.40 0.327% * 4.6371% (0.06 0.02 0.02) = 0.093% Distance limit 4.38 A violated in 19 structures by 1.68 A, eliminated. Peak unassigned. Peak 164 (8.97, 8.97, 124.91 ppm): 3 diagonal assignments: HN LEU 17 - HN LEU 17 (0.16) kept HN THR 96 - HN THR 96 (0.08) kept HN ARG+ 22 - HN ARG+ 22 (0.02) kept Reference assignment not found: HN MET 97 - HN THR 96 Peak 165 (0.88, 8.97, 124.91 ppm): 51 chemical-shift based assignments, quality = 0.0836, support = 2.88, residual support = 14.9: HG LEU 74 - HN LEU 17 5.63 +/- 0.85 18.793% * 58.4836% (0.08 3.14 16.32) = 91.171% kept HG13 ILE 68 - HN LEU 17 7.80 +/- 1.94 6.889% * 7.1008% (0.06 0.57 0.64) = 4.058% kept HG LEU 74 - HN THR 96 6.70 +/- 1.61 17.797% * 1.0704% (0.24 0.02 0.02) = 1.580% kept HB ILE 101 - HN LEU 17 6.56 +/- 2.42 21.463% * 0.4788% (0.03 0.09 0.55) = 0.852% QG1 VAL 47 - HN LEU 17 11.27 +/- 3.44 6.404% * 1.4943% (0.08 0.08 0.02) = 0.794% HG13 ILE 68 - HN THR 96 8.26 +/- 2.32 9.474% * 0.7132% (0.16 0.02 0.02) = 0.561% QG1 VAL 80 - HN THR 96 11.85 +/- 3.76 1.928% * 1.8751% (0.43 0.02 0.02) = 0.300% QD1 LEU 67 - HN THR 96 10.81 +/- 2.09 1.279% * 0.8596% (0.20 0.02 0.02) = 0.091% QG2 VAL 105 - HN ARG+ 22 17.01 +/- 6.24 4.901% * 0.1997% (0.05 0.02 0.02) = 0.081% QD1 LEU 90 - HN THR 96 12.41 +/- 2.70 0.825% * 0.9374% (0.21 0.02 0.02) = 0.064% QG2 VAL 47 - HN THR 96 13.08 +/- 2.44 0.252% * 2.0723% (0.47 0.02 0.02) = 0.043% QG2 VAL 47 - HN LEU 17 11.83 +/- 2.96 0.703% * 0.7218% (0.16 0.02 0.02) = 0.042% QD1 ILE 100 - HN LEU 17 10.22 +/- 2.21 0.882% * 0.5532% (0.13 0.02 0.02) = 0.040% QG1 VAL 47 - HN THR 96 12.71 +/- 3.19 0.475% * 1.0177% (0.23 0.02 0.02) = 0.040% QG2 VAL 105 - HN LEU 17 11.19 +/- 2.80 1.242% * 0.3831% (0.09 0.02 0.02) = 0.039% QD1 LEU 90 - HN LEU 17 14.07 +/- 3.27 1.275% * 0.3265% (0.07 0.02 0.02) = 0.035% HB ILE 101 - HN THR 96 9.65 +/- 1.58 1.190% * 0.3226% (0.07 0.02 0.02) = 0.032% QG2 ILE 100 - HN LEU 17 9.56 +/- 1.83 0.973% * 0.3545% (0.08 0.02 0.02) = 0.029% QG2 ILE 100 - HN THR 96 11.45 +/- 1.09 0.301% * 1.0177% (0.23 0.02 0.02) = 0.025% QD1 ILE 100 - HN THR 96 12.39 +/- 1.30 0.178% * 1.5882% (0.36 0.02 0.02) = 0.023% QG1 VAL 40 - HN ARG+ 22 16.53 +/- 4.14 0.637% * 0.3721% (0.08 0.02 0.02) = 0.020% QG2 VAL 105 - HN THR 96 13.66 +/- 2.71 0.205% * 1.1000% (0.25 0.02 0.02) = 0.019% QD1 LEU 67 - HN LEU 17 11.08 +/- 2.19 0.688% * 0.2994% (0.07 0.02 0.02) = 0.017% QG1 VAL 80 - HN LEU 17 12.92 +/- 2.05 0.198% * 0.6531% (0.15 0.02 0.02) = 0.011% HG2 LYS+ 78 - HN THR 96 15.77 +/- 3.86 0.149% * 0.7132% (0.16 0.02 0.02) = 0.009% QG1 VAL 40 - HN THR 96 18.70 +/- 3.28 0.021% * 2.0494% (0.47 0.02 0.02) = 0.004% QD1 ILE 100 - HN ARG+ 22 17.56 +/- 4.62 0.116% * 0.2884% (0.07 0.02 0.02) = 0.003% QG1 VAL 40 - HN LEU 17 17.34 +/- 3.54 0.045% * 0.7138% (0.16 0.02 0.02) = 0.003% QG2 VAL 47 - HN ARG+ 22 15.73 +/- 2.90 0.075% * 0.3763% (0.09 0.02 0.02) = 0.002% QG2 VAL 87 - HN THR 96 17.24 +/- 3.19 0.035% * 0.7847% (0.18 0.02 0.02) = 0.002% QG1 VAL 47 - HN ARG+ 22 14.66 +/- 2.86 0.113% * 0.1848% (0.04 0.02 0.02) = 0.002% HG2 LYS+ 78 - HN LEU 17 16.03 +/- 3.52 0.084% * 0.2484% (0.06 0.02 0.02) = 0.002% QG2 ILE 100 - HN ARG+ 22 17.02 +/- 4.36 0.108% * 0.1848% (0.04 0.02 0.02) = 0.002% QD1 LEU 90 - HN ARG+ 22 20.74 +/- 5.49 0.107% * 0.1702% (0.04 0.02 0.02) = 0.002% QD1 LEU 67 - HN ARG+ 22 16.81 +/- 3.98 0.060% * 0.1561% (0.04 0.02 0.02) = 0.001% QG2 VAL 87 - HN LEU 17 19.21 +/- 2.93 0.022% * 0.2733% (0.06 0.02 0.02) = 0.000% HG LEU 74 - HN ARG+ 22 17.96 +/- 1.92 0.017% * 0.1944% (0.04 0.02 0.02) = 0.000% HB ILE 101 - HN ARG+ 22 18.47 +/- 3.32 0.048% * 0.0586% (0.01 0.02 0.02) = 0.000% QG1 VAL 80 - HN ARG+ 22 21.35 +/- 3.58 0.008% * 0.3405% (0.08 0.02 0.02) = 0.000% HG13 ILE 68 - HN ARG+ 22 18.48 +/- 2.98 0.020% * 0.1295% (0.03 0.02 0.02) = 0.000% QG2 VAL 87 - HN ARG+ 22 24.95 +/- 6.29 0.012% * 0.1425% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ARG+ 22 26.06 +/- 5.98 0.006% * 0.1295% (0.03 0.02 0.02) = 0.000% QG2 VAL 122 - HN THR 96 40.95 +/- 8.23 0.000% * 1.6742% (0.38 0.02 0.02) = 0.000% QG1 VAL 122 - HN THR 96 41.12 +/- 8.07 0.000% * 2.0494% (0.47 0.02 0.02) = 0.000% QG2 VAL 125 - HN THR 96 46.03 +/- 9.93 0.000% * 2.0723% (0.47 0.02 0.02) = 0.000% QG1 VAL 122 - HN LEU 17 39.17 +/- 8.93 0.000% * 0.7138% (0.16 0.02 0.02) = 0.000% QG2 VAL 122 - HN LEU 17 39.00 +/- 8.96 0.000% * 0.5831% (0.13 0.02 0.02) = 0.000% QG2 VAL 122 - HN ARG+ 22 41.40 +/-11.77 0.001% * 0.3040% (0.07 0.02 0.02) = 0.000% QG1 VAL 122 - HN ARG+ 22 41.49 +/-11.87 0.001% * 0.3721% (0.08 0.02 0.02) = 0.000% QG2 VAL 125 - HN LEU 17 44.25 +/-10.77 0.000% * 0.7218% (0.16 0.02 0.02) = 0.000% QG2 VAL 125 - HN ARG+ 22 46.55 +/-13.08 0.000% * 0.3763% (0.09 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.10 A, kept. Peak 166 (1.12, 8.97, 124.91 ppm): 21 chemical-shift based assignments, quality = 0.466, support = 2.18, residual support = 8.81: * QG2 THR 96 - HN THR 96 2.65 +/- 0.73 87.187% * 64.1325% (0.48 2.15 8.57) = 96.839% kept HG LEU 74 - HN LEU 17 5.63 +/- 0.85 5.538% * 32.5273% (0.17 3.14 16.32) = 3.120% kept HG LEU 74 - HN THR 96 6.70 +/- 1.61 2.315% * 0.5954% (0.48 0.02 0.02) = 0.024% QG2 THR 96 - HN LEU 17 6.83 +/- 2.35 4.699% * 0.2075% (0.17 0.02 0.02) = 0.017% HG3 LYS+ 32 - HN THR 96 16.60 +/- 4.97 0.034% * 0.4092% (0.33 0.02 0.02) = 0.000% QB ALA 33 - HN THR 96 15.92 +/- 3.82 0.013% * 0.4326% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ARG+ 22 10.20 +/- 2.05 0.076% * 0.0743% (0.06 0.02 0.02) = 0.000% QG2 THR 96 - HN ARG+ 22 15.21 +/- 4.09 0.039% * 0.1082% (0.09 0.02 0.02) = 0.000% QG2 THR 61 - HN THR 96 15.06 +/- 2.33 0.008% * 0.3613% (0.29 0.02 0.02) = 0.000% QG2 THR 79 - HN THR 96 13.60 +/- 3.36 0.017% * 0.1485% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN LEU 17 13.91 +/- 2.76 0.017% * 0.1425% (0.11 0.02 0.02) = 0.000% QB ALA 33 - HN LEU 17 14.46 +/- 2.20 0.012% * 0.1507% (0.12 0.02 0.02) = 0.000% QG2 THR 61 - HN LEU 17 14.77 +/- 2.58 0.010% * 0.1258% (0.10 0.02 0.02) = 0.000% QB ALA 33 - HN ARG+ 22 12.50 +/- 1.44 0.015% * 0.0785% (0.06 0.02 0.02) = 0.000% QG2 THR 79 - HN LEU 17 13.81 +/- 2.60 0.014% * 0.0517% (0.04 0.02 0.02) = 0.000% HG LEU 74 - HN ARG+ 22 17.96 +/- 1.92 0.002% * 0.1081% (0.09 0.02 0.02) = 0.000% QG2 THR 61 - HN ARG+ 22 20.29 +/- 3.17 0.002% * 0.0656% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN THR 96 26.56 +/- 4.60 0.000% * 0.1656% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LEU 17 24.12 +/- 4.43 0.001% * 0.0577% (0.05 0.02 0.02) = 0.000% QG2 THR 79 - HN ARG+ 22 22.21 +/- 4.18 0.001% * 0.0270% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ARG+ 22 28.86 +/- 9.14 0.001% * 0.0301% (0.02 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.69, 8.97, 124.91 ppm): 27 chemical-shift based assignments, quality = 0.461, support = 2.55, residual support = 7.59: QG2 VAL 94 - HN THR 96 3.72 +/- 0.95 48.710% * 44.4606% (0.48 2.72 8.41) = 89.790% kept QD1 ILE 19 - HN THR 96 9.11 +/- 4.10 3.630% * 19.0245% (0.47 1.17 0.12) = 2.863% kept HG12 ILE 19 - HN THR 96 10.53 +/- 4.78 4.718% * 12.6756% (0.48 0.78 0.12) = 2.479% kept QG2 VAL 94 - HN LEU 17 5.43 +/- 1.84 14.487% * 3.0572% (0.17 0.54 0.02) = 1.836% kept HG12 ILE 19 - HN LEU 17 7.56 +/- 1.91 3.490% * 11.3246% (0.17 1.99 0.91) = 1.639% kept QD1 ILE 19 - HN LEU 17 6.74 +/- 1.44 4.208% * 7.7578% (0.16 1.37 0.91) = 1.353% kept QG2 ILE 101 - HN LEU 17 5.62 +/- 1.87 15.266% * 0.0352% (0.05 0.02 0.55) = 0.022% QG2 ILE 101 - HN THR 96 7.54 +/- 1.48 2.034% * 0.1011% (0.15 0.02 0.02) = 0.009% QD1 ILE 19 - HN ARG+ 22 8.55 +/- 0.98 0.716% * 0.0589% (0.09 0.02 0.02) = 0.002% QG2 ILE 48 - HN LEU 17 9.41 +/- 2.54 1.621% * 0.0254% (0.04 0.02 0.02) = 0.002% QG2 ILE 48 - HN THR 96 10.35 +/- 2.14 0.250% * 0.0729% (0.11 0.02 0.02) = 0.001% QG1 VAL 62 - HN THR 96 13.04 +/- 2.26 0.069% * 0.2118% (0.31 0.02 0.02) = 0.001% HG12 ILE 19 - HN ARG+ 22 10.23 +/- 1.35 0.236% * 0.0593% (0.09 0.02 0.02) = 0.001% HG LEU 67 - HN THR 96 12.83 +/- 2.32 0.066% * 0.2118% (0.31 0.02 0.02) = 0.001% HB2 LEU 9 - HN THR 96 17.50 +/- 4.69 0.062% * 0.1986% (0.29 0.02 0.02) = 0.001% QG1 VAL 62 - HN LEU 17 12.80 +/- 2.57 0.161% * 0.0738% (0.11 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 17 13.11 +/- 2.75 0.146% * 0.0738% (0.11 0.02 0.02) = 0.000% HG2 PRO 59 - HN THR 96 17.75 +/- 3.70 0.035% * 0.1986% (0.29 0.02 0.02) = 0.000% HB2 LEU 9 - HN LEU 17 15.43 +/- 2.67 0.022% * 0.0692% (0.10 0.02 0.02) = 0.000% QG2 VAL 94 - HN ARG+ 22 14.67 +/- 2.55 0.021% * 0.0595% (0.09 0.02 0.02) = 0.000% HG2 PRO 59 - HN LEU 17 17.04 +/- 2.24 0.008% * 0.0692% (0.10 0.02 0.02) = 0.000% QG2 ILE 101 - HN ARG+ 22 15.73 +/- 2.10 0.015% * 0.0183% (0.03 0.02 0.02) = 0.000% HG LEU 67 - HN ARG+ 22 20.34 +/- 4.37 0.007% * 0.0385% (0.06 0.02 0.02) = 0.000% QG1 VAL 62 - HN ARG+ 22 18.02 +/- 3.51 0.005% * 0.0385% (0.06 0.02 0.02) = 0.000% HB2 LEU 9 - HN ARG+ 22 21.24 +/- 5.06 0.005% * 0.0361% (0.05 0.02 0.02) = 0.000% QG2 ILE 48 - HN ARG+ 22 15.69 +/- 2.85 0.010% * 0.0132% (0.02 0.02 0.02) = 0.000% HG2 PRO 59 - HN ARG+ 22 24.74 +/- 4.45 0.001% * 0.0361% (0.05 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 168 (2.02, 8.97, 124.91 ppm): 45 chemical-shift based assignments, quality = 0.102, support = 3.33, residual support = 26.8: HD3 PRO 52 - HN LEU 17 5.60 +/- 1.28 44.430% * 32.7983% (0.06 4.30 42.31) = 60.563% kept HD3 PRO 52 - HN THR 96 6.65 +/- 1.56 20.221% * 43.5209% (0.17 1.99 3.10) = 36.574% kept HB2 HIS+ 14 - HN LEU 17 7.40 +/- 1.29 11.977% * 3.3838% (0.14 0.19 0.02) = 1.684% kept HB3 GLU- 75 - HN LEU 17 8.84 +/- 2.88 8.798% * 2.4905% (0.06 0.31 0.02) = 0.911% HB2 HIS+ 14 - HN THR 96 11.59 +/- 3.07 1.861% * 1.0062% (0.40 0.02 0.02) = 0.078% HB3 GLU- 75 - HN THR 96 9.53 +/- 2.54 3.938% * 0.4688% (0.19 0.02 0.02) = 0.077% HB2 LYS+ 44 - HN LEU 17 15.99 +/- 4.46 1.357% * 0.3873% (0.15 0.02 0.02) = 0.022% HB VAL 105 - HN LEU 17 11.91 +/- 2.95 1.404% * 0.3639% (0.14 0.02 0.02) = 0.021% HB VAL 105 - HN ARG+ 22 19.68 +/- 6.69 2.334% * 0.1897% (0.07 0.02 0.02) = 0.018% HB VAL 105 - HN THR 96 15.06 +/- 3.30 0.213% * 1.0449% (0.41 0.02 0.02) = 0.009% HG2 PRO 86 - HN THR 96 18.85 +/- 3.86 0.179% * 0.9206% (0.36 0.02 0.02) = 0.007% HB2 LYS+ 44 - HN THR 96 17.42 +/- 4.05 0.101% * 1.1120% (0.44 0.02 0.02) = 0.005% HB3 GLU- 45 - HN LEU 17 14.43 +/- 2.86 0.317% * 0.3047% (0.12 0.02 0.02) = 0.004% HB3 GLU- 45 - HN THR 96 15.78 +/- 3.30 0.105% * 0.8747% (0.35 0.02 0.02) = 0.004% HB2 HIS+ 14 - HN ARG+ 22 15.97 +/- 3.29 0.452% * 0.1827% (0.07 0.02 0.02) = 0.003% HB VAL 62 - HN THR 96 14.95 +/- 2.85 0.162% * 0.3004% (0.12 0.02 0.02) = 0.002% HB3 LYS+ 110 - HN ARG+ 22 25.85 +/- 9.50 0.528% * 0.0899% (0.04 0.02 0.02) = 0.002% HB3 GLU- 107 - HN THR 96 18.38 +/- 3.56 0.068% * 0.6820% (0.27 0.02 0.02) = 0.002% HB3 GLU- 45 - HN ARG+ 22 17.60 +/- 4.65 0.244% * 0.1588% (0.06 0.02 0.02) = 0.002% HB3 GLU- 107 - HN LEU 17 15.71 +/- 3.11 0.158% * 0.2375% (0.09 0.02 0.02) = 0.002% HB VAL 62 - HN LEU 17 14.74 +/- 2.73 0.349% * 0.1046% (0.04 0.02 0.02) = 0.002% HG3 PRO 86 - HN THR 96 19.02 +/- 3.73 0.122% * 0.2682% (0.11 0.02 0.02) = 0.001% HG2 GLU- 64 - HN THR 96 19.37 +/- 3.35 0.025% * 1.1626% (0.46 0.02 0.02) = 0.001% HB3 PRO 112 - HN ARG+ 22 28.96 +/- 9.80 0.124% * 0.2182% (0.09 0.02 0.02) = 0.001% HB2 PRO 112 - HN ARG+ 22 29.79 +/-10.16 0.104% * 0.2144% (0.08 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN ARG+ 22 18.87 +/- 4.64 0.062% * 0.2019% (0.08 0.02 0.02) = 0.001% HB3 GLU- 107 - HN ARG+ 22 22.80 +/- 6.90 0.086% * 0.1238% (0.05 0.02 0.02) = 0.000% HB3 PRO 112 - HN LEU 17 23.71 +/- 5.88 0.024% * 0.4186% (0.17 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LEU 17 19.49 +/- 1.81 0.021% * 0.4049% (0.16 0.02 0.02) = 0.000% HG2 PRO 86 - HN LEU 17 20.79 +/- 3.36 0.023% * 0.3206% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN LEU 17 20.61 +/- 5.11 0.041% * 0.1725% (0.07 0.02 0.02) = 0.000% HB3 PRO 112 - HN THR 96 25.86 +/- 4.62 0.005% * 1.2020% (0.48 0.02 0.02) = 0.000% HB2 PRO 112 - HN LEU 17 24.66 +/- 5.98 0.016% * 0.4113% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN THR 96 23.04 +/- 3.62 0.012% * 0.4952% (0.20 0.02 0.02) = 0.000% HB2 PRO 112 - HN THR 96 26.85 +/- 4.80 0.004% * 1.1808% (0.47 0.02 0.02) = 0.000% HD3 PRO 52 - HN ARG+ 22 17.61 +/- 1.38 0.034% * 0.0795% (0.03 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ARG+ 22 20.49 +/- 4.27 0.032% * 0.0851% (0.03 0.02 0.02) = 0.000% HG2 PRO 116 - HN THR 96 33.60 +/- 6.52 0.002% * 1.2046% (0.48 0.02 0.02) = 0.000% HG2 PRO 116 - HN LEU 17 31.01 +/- 7.14 0.005% * 0.4196% (0.17 0.02 0.02) = 0.000% HG2 PRO 116 - HN ARG+ 22 34.73 +/-11.59 0.010% * 0.2187% (0.09 0.02 0.02) = 0.000% HG3 PRO 86 - HN LEU 17 21.14 +/- 3.41 0.021% * 0.0934% (0.04 0.02 0.02) = 0.000% HB VAL 62 - HN ARG+ 22 21.68 +/- 4.05 0.018% * 0.0545% (0.02 0.02 0.02) = 0.000% HG2 GLU- 64 - HN ARG+ 22 26.15 +/- 4.53 0.004% * 0.2111% (0.08 0.02 0.02) = 0.000% HG2 PRO 86 - HN ARG+ 22 28.85 +/- 6.30 0.003% * 0.1672% (0.07 0.02 0.02) = 0.000% HG3 PRO 86 - HN ARG+ 22 28.95 +/- 6.59 0.003% * 0.0487% (0.02 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 1 structures by 0.05 A, kept. Peak 169 (7.20, 7.21, 124.79 ppm): 1 diagonal assignment: * HN TRP 51 - HN TRP 51 (0.92) kept Peak 170 (3.69, 7.21, 124.79 ppm): 6 chemical-shift based assignments, quality = 0.919, support = 3.97, residual support = 34.7: * HD2 PRO 52 - HN TRP 51 4.44 +/- 0.39 43.077% * 37.2961% (1.00 3.11 37.40) = 49.314% kept HD3 PRO 52 - HN TRP 51 4.85 +/- 0.17 25.944% * 54.4375% (0.82 5.51 37.40) = 43.351% kept HA ILE 48 - HN TRP 51 5.46 +/- 1.75 30.945% * 7.7225% (0.99 0.64 0.30) = 7.335% kept HA LYS+ 81 - HN TRP 51 18.46 +/- 3.29 0.022% * 0.2268% (0.94 0.02 0.02) = 0.000% HA SER 27 - HN TRP 51 21.09 +/- 3.88 0.010% * 0.2003% (0.83 0.02 0.02) = 0.000% HB2 HIS+ 4 - HN TRP 51 24.87 +/- 3.73 0.002% * 0.1167% (0.48 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.23 A, kept. Peak 171 (3.02, 7.21, 124.79 ppm): 3 chemical-shift based assignments, quality = 0.994, support = 4.37, residual support = 39.5: * O HB2 TRP 51 - HN TRP 51 2.68 +/- 0.54 95.769% * 44.2820% (1.00 4.31 39.61) = 94.847% kept HD3 PRO 52 - HN TRP 51 4.85 +/- 0.17 4.141% * 55.6268% (0.98 5.51 37.40) = 5.152% kept HA1 GLY 58 - HN TRP 51 10.08 +/- 1.96 0.090% * 0.0912% (0.44 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 172 (8.33, 7.21, 124.79 ppm): 6 chemical-shift based assignments, quality = 0.96, support = 5.12, residual support = 11.6: * T HN GLU- 50 - HN TRP 51 2.62 +/- 0.88 99.601% * 99.7182% (0.96 10.00 5.12 11.58) = 100.000% kept HN ASN 76 - HN TRP 51 12.49 +/- 2.21 0.173% * 0.0790% (0.76 1.00 0.02 0.02) = 0.000% HN VAL 99 - HN TRP 51 10.65 +/- 2.13 0.183% * 0.0425% (0.41 1.00 0.02 0.13) = 0.000% HN GLU- 109 - HN TRP 51 20.72 +/- 4.19 0.019% * 0.0503% (0.48 1.00 0.02 0.02) = 0.000% HN LYS+ 108 - HN TRP 51 18.99 +/- 3.34 0.023% * 0.0204% (0.20 1.00 0.02 0.02) = 0.000% HN GLY 114 - HN TRP 51 29.96 +/- 6.56 0.001% * 0.0896% (0.86 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.04 A, kept. Peak 173 (4.38, 7.21, 124.79 ppm): 14 chemical-shift based assignments, quality = 0.984, support = 5.1, residual support = 39.6: * O HA TRP 51 - HN TRP 51 2.89 +/- 0.07 95.415% * 71.8615% (1.00 5.09 39.61) = 98.346% kept HD3 PRO 52 - HN TRP 51 4.85 +/- 0.17 4.404% * 26.1683% (0.33 5.51 37.40) = 1.653% kept HA VAL 73 - HN TRP 51 9.72 +/- 1.44 0.124% * 0.2787% (0.98 0.02 0.02) = 0.000% HA ASN 57 - HN TRP 51 12.56 +/- 2.00 0.026% * 0.2605% (0.92 0.02 0.02) = 0.000% HA LYS+ 60 - HN TRP 51 13.55 +/- 1.79 0.019% * 0.2357% (0.83 0.02 0.02) = 0.000% HA THR 38 - HN TRP 51 18.42 +/- 2.09 0.002% * 0.2049% (0.72 0.02 0.02) = 0.000% HA ALA 37 - HN TRP 51 19.98 +/- 2.52 0.001% * 0.2531% (0.89 0.02 0.02) = 0.000% HA2 GLY 26 - HN TRP 51 21.43 +/- 4.19 0.002% * 0.1160% (0.41 0.02 0.02) = 0.000% HA SER 88 - HN TRP 51 21.60 +/- 3.72 0.001% * 0.2357% (0.83 0.02 0.02) = 0.000% HA1 GLY 26 - HN TRP 51 21.45 +/- 4.40 0.004% * 0.0435% (0.15 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN TRP 51 24.68 +/- 3.90 0.000% * 0.1485% (0.52 0.02 0.02) = 0.000% HA MET 1 - HN TRP 51 28.57 +/- 6.71 0.000% * 0.0628% (0.22 0.02 0.02) = 0.000% HA THR 24 - HN TRP 51 24.51 +/- 3.38 0.000% * 0.0435% (0.15 0.02 0.02) = 0.000% HA LYS+ 117 - HN TRP 51 36.80 +/- 8.38 0.000% * 0.0871% (0.31 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 174 (2.34, 7.21, 124.79 ppm): 8 chemical-shift based assignments, quality = 0.749, support = 3.63, residual support = 22.3: * HG3 GLU- 50 - HN TRP 51 3.93 +/- 1.22 64.453% * 37.5266% (0.86 2.30 11.58) = 58.607% kept HD3 PRO 52 - HN TRP 51 4.85 +/- 0.17 27.910% * 61.1668% (0.59 5.51 37.40) = 41.365% kept HB2 TYR 83 - HN TRP 51 15.04 +/- 4.16 2.009% * 0.3011% (0.80 0.02 0.02) = 0.015% HG2 GLU- 18 - HN TRP 51 10.02 +/- 3.23 4.669% * 0.0744% (0.20 0.02 0.02) = 0.008% HA1 GLY 58 - HN TRP 51 10.08 +/- 1.96 0.948% * 0.2215% (0.59 0.02 0.02) = 0.005% HB2 HIS+ 3 - HN TRP 51 25.78 +/- 5.44 0.006% * 0.3727% (0.99 0.02 0.02) = 0.000% HB3 PRO 86 - HN TRP 51 22.85 +/- 3.36 0.005% * 0.0938% (0.25 0.02 0.02) = 0.000% HB2 CYS 121 - HN TRP 51 45.37 +/-11.09 0.000% * 0.2432% (0.64 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 175 (7.47, 7.21, 124.79 ppm): 2 chemical-shift based assignments, quality = 0.511, support = 3.55, residual support = 31.2: HE3 TRP 51 - HN TRP 51 4.66 +/- 0.62 82.090% * 41.5463% (0.37 3.97 39.61) = 76.513% kept HE21 GLN 16 - HN TRP 51 6.58 +/- 1.38 17.910% * 58.4537% (0.96 2.18 3.66) = 23.487% kept Distance limit 5.07 A violated in 0 structures by 0.05 A, kept. Peak 176 (3.40, 7.21, 124.79 ppm): 3 chemical-shift based assignments, quality = 0.992, support = 3.4, residual support = 39.4: * O HB3 TRP 51 - HN TRP 51 2.86 +/- 0.45 94.173% * 37.4709% (1.00 3.19 39.61) = 90.652% kept HD3 PRO 52 - HN TRP 51 4.85 +/- 0.17 5.824% * 62.4879% (0.96 5.51 37.40) = 9.348% kept HA THR 39 - HN TRP 51 18.05 +/- 2.42 0.003% * 0.0412% (0.17 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 177 (9.46, 9.47, 124.72 ppm): 1 diagonal assignment: * HN HIS+ 98 - HN HIS+ 98 (0.83) kept Peak 178 (4.94, 9.47, 124.72 ppm): 3 chemical-shift based assignments, quality = 0.248, support = 2.67, residual support = 7.74: * O HA HIS+ 98 - HN HIS+ 98 2.85 +/- 0.06 99.981% * 99.0806% (0.25 2.67 7.74) = 100.000% kept HA GLN 102 - HN HIS+ 98 13.34 +/- 1.06 0.012% * 0.4597% (0.15 0.02 0.02) = 0.000% HA ALA 33 - HN HIS+ 98 19.53 +/- 5.41 0.006% * 0.4597% (0.15 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 179 (2.91, 9.47, 124.72 ppm): 5 chemical-shift based assignments, quality = 0.758, support = 2.62, residual support = 7.4: * O HB2 HIS+ 98 - HN HIS+ 98 2.87 +/- 0.59 79.352% * 69.1902% (0.80 2.67 7.74) = 90.053% kept HG3 MET 97 - HN HIS+ 98 4.05 +/- 0.89 20.598% * 29.4404% (0.41 2.21 4.39) = 9.946% kept HD3 PRO 52 - HN HIS+ 98 10.59 +/- 1.18 0.047% * 0.6130% (0.94 0.02 0.02) = 0.000% HA1 GLY 58 - HN HIS+ 98 19.40 +/- 3.12 0.002% * 0.4410% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 60 - HN HIS+ 98 24.48 +/- 4.66 0.001% * 0.3154% (0.48 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 180 (1.64, 9.47, 124.72 ppm): 15 chemical-shift based assignments, quality = 0.918, support = 2.09, residual support = 4.39: * HB3 MET 97 - HN HIS+ 98 3.81 +/- 0.57 94.847% * 93.8648% (0.92 2.09 4.39) = 99.976% kept HG12 ILE 101 - HN HIS+ 98 9.34 +/- 1.67 3.317% * 0.4360% (0.45 0.02 0.53) = 0.016% HB ILE 100 - HN HIS+ 98 9.34 +/- 0.60 0.682% * 0.3998% (0.41 0.02 0.02) = 0.003% HB2 HIS+ 8 - HN HIS+ 98 17.04 +/- 6.70 0.196% * 0.7062% (0.72 0.02 0.02) = 0.002% HD3 PRO 52 - HN HIS+ 98 10.59 +/- 1.18 0.414% * 0.1672% (0.17 0.02 0.02) = 0.001% HG3 ARG+ 84 - HN HIS+ 98 17.12 +/- 4.46 0.061% * 0.7062% (0.72 0.02 0.02) = 0.000% HD3 LYS+ 66 - HN HIS+ 98 16.44 +/- 2.65 0.095% * 0.3998% (0.41 0.02 0.02) = 0.000% HB2 GLU- 18 - HN HIS+ 98 12.90 +/- 3.19 0.215% * 0.1500% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN HIS+ 98 16.07 +/- 2.44 0.085% * 0.2704% (0.28 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN HIS+ 98 20.20 +/- 4.95 0.022% * 0.9385% (0.96 0.02 0.02) = 0.000% HB2 LEU 67 - HN HIS+ 98 17.73 +/- 2.51 0.021% * 0.4360% (0.45 0.02 0.02) = 0.000% HG LEU 23 - HN HIS+ 98 22.21 +/- 5.72 0.014% * 0.5116% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN HIS+ 98 18.36 +/- 4.94 0.033% * 0.1925% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN HIS+ 98 42.66 +/- 9.41 0.000% * 0.5506% (0.56 0.02 0.02) = 0.000% HB3 MET 126 - HN HIS+ 98 56.86 +/-10.93 0.000% * 0.2704% (0.28 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 181 (8.87, 9.47, 124.72 ppm): 2 chemical-shift based assignments, quality = 0.937, support = 0.02, residual support = 0.02: T HN ILE 68 - HN HIS+ 98 16.06 +/- 2.22 77.822% * 92.8709% (0.94 10.00 0.02 0.02) = 97.859% kept HN ASP- 36 - HN HIS+ 98 23.41 +/- 6.90 22.178% * 7.1291% (0.72 1.00 0.02 0.02) = 2.141% kept Distance limit 4.94 A violated in 20 structures by 10.16 A, eliminated. Peak unassigned. Peak 182 (3.13, 9.47, 124.72 ppm): 9 chemical-shift based assignments, quality = 0.76, support = 2.67, residual support = 7.73: * O HB3 HIS+ 98 - HN HIS+ 98 3.10 +/- 0.42 99.126% * 94.4206% (0.76 2.67 7.74) = 99.995% kept HD2 ARG+ 53 - HN HIS+ 98 12.18 +/- 3.57 0.681% * 0.4511% (0.48 0.02 0.02) = 0.003% HD3 PRO 52 - HN HIS+ 98 10.59 +/- 1.18 0.099% * 0.9252% (0.99 0.02 0.02) = 0.001% HE3 LYS+ 72 - HN HIS+ 98 15.16 +/- 4.28 0.048% * 0.9185% (0.99 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN HIS+ 98 20.49 +/- 6.34 0.016% * 0.8766% (0.94 0.02 0.02) = 0.000% HD3 PRO 35 - HN HIS+ 98 20.10 +/- 6.26 0.022% * 0.3161% (0.34 0.02 0.02) = 0.000% HE3 LYS+ 108 - HN HIS+ 98 21.45 +/- 4.76 0.004% * 0.9246% (0.99 0.02 0.02) = 0.000% HA1 GLY 58 - HN HIS+ 98 19.40 +/- 3.12 0.003% * 0.2427% (0.26 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN HIS+ 98 37.30 +/- 8.44 0.000% * 0.9246% (0.99 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 183 (4.80, 9.47, 124.72 ppm): 7 chemical-shift based assignments, quality = 0.484, support = 2.09, residual support = 4.39: * O HA MET 97 - HN HIS+ 98 2.47 +/- 0.16 99.674% * 95.6452% (0.48 2.09 4.39) = 99.998% kept HA ASN 15 - HN HIS+ 98 11.98 +/- 3.44 0.304% * 0.5228% (0.28 0.02 0.02) = 0.002% HD3 PRO 52 - HN HIS+ 98 10.59 +/- 1.18 0.020% * 0.2589% (0.14 0.02 0.02) = 0.000% HA GLU- 107 - HN HIS+ 98 18.86 +/- 3.62 0.001% * 1.6312% (0.86 0.02 0.02) = 0.000% HA LYS+ 113 - HN HIS+ 98 26.60 +/- 6.82 0.000% * 0.9894% (0.52 0.02 0.02) = 0.000% HA PRO 116 - HN HIS+ 98 32.00 +/- 7.69 0.000% * 0.5804% (0.31 0.02 0.02) = 0.000% HA ASP- 115 - HN HIS+ 98 30.95 +/- 7.40 0.000% * 0.3721% (0.20 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 184 (0.70, 9.47, 124.72 ppm): 10 chemical-shift based assignments, quality = 0.795, support = 0.436, residual support = 0.245: QD1 ILE 19 - HN HIS+ 98 10.45 +/- 4.50 21.430% * 49.5268% (0.86 0.59 0.12) = 55.017% kept QG2 ILE 101 - HN HIS+ 98 7.40 +/- 1.45 37.172% * 15.8215% (0.68 0.24 0.53) = 30.486% kept HG12 ILE 19 - HN HIS+ 98 12.33 +/- 5.25 8.870% * 25.5558% (0.76 0.34 0.12) = 11.751% kept QG2 VAL 94 - HN HIS+ 98 8.28 +/- 1.13 18.605% * 1.5573% (0.80 0.02 0.02) = 1.502% kept HB2 LEU 9 - HN HIS+ 98 15.35 +/- 6.61 12.097% * 1.8397% (0.94 0.02 0.02) = 1.154% kept QG2 ILE 48 - HN HIS+ 98 13.42 +/- 2.49 0.848% * 1.1011% (0.56 0.02 0.02) = 0.048% HG LEU 67 - HN HIS+ 98 17.68 +/- 2.77 0.191% * 1.8769% (0.96 0.02 0.02) = 0.019% QG1 VAL 62 - HN HIS+ 98 16.23 +/- 2.94 0.459% * 0.5407% (0.28 0.02 0.02) = 0.013% HG2 PRO 59 - HN HIS+ 98 20.85 +/- 3.99 0.072% * 1.8397% (0.94 0.02 0.02) = 0.007% QG2 VAL 40 - HN HIS+ 98 20.49 +/- 5.25 0.257% * 0.3406% (0.17 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 5 structures by 0.30 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 185 (4.38, 8.93, 124.84 ppm): 28 chemical-shift based assignments, quality = 0.239, support = 2.39, residual support = 11.6: HD3 PRO 52 - HN THR 96 6.65 +/- 1.56 12.835% * 70.4896% (0.27 1.99 3.10) = 72.570% kept HD3 PRO 52 - HN LEU 17 5.60 +/- 1.28 24.114% * 11.4141% (0.02 4.30 42.31) = 22.078% kept HA VAL 73 - HN THR 96 7.73 +/- 2.87 16.607% * 2.0829% (0.79 0.02 0.02) = 2.775% kept HA TRP 51 - HN THR 96 7.19 +/- 1.91 12.189% * 2.1095% (0.80 0.02 0.02) = 2.062% kept HA TRP 51 - HN LEU 17 5.99 +/- 1.76 23.789% * 0.1579% (0.06 0.02 0.02) = 0.301% HA VAL 73 - HN LEU 17 7.74 +/- 1.60 7.242% * 0.1559% (0.06 0.02 6.62) = 0.091% HA1 GLY 26 - HN THR 96 22.31 +/- 5.99 2.165% * 0.3255% (0.12 0.02 0.02) = 0.057% HA2 GLY 26 - HN THR 96 22.32 +/- 5.56 0.309% * 0.8672% (0.33 0.02 0.02) = 0.022% HA ASN 57 - HN THR 96 17.44 +/- 3.24 0.116% * 1.9473% (0.74 0.02 0.02) = 0.018% HA SER 88 - HN THR 96 18.52 +/- 3.48 0.082% * 1.7620% (0.67 0.02 0.02) = 0.012% HB3 HIS+ 4 - HN THR 96 22.59 +/- 5.73 0.081% * 1.1099% (0.42 0.02 0.02) = 0.007% HA MET 1 - HN THR 96 26.63 +/- 7.78 0.054% * 0.4696% (0.18 0.02 0.02) = 0.002% HA LYS+ 60 - HN THR 96 19.87 +/- 2.92 0.011% * 1.7620% (0.67 0.02 0.02) = 0.002% HA ALA 37 - HN THR 96 23.49 +/- 5.17 0.006% * 1.8919% (0.72 0.02 0.02) = 0.001% HA THR 38 - HN THR 96 22.38 +/- 4.55 0.007% * 1.5318% (0.58 0.02 0.02) = 0.001% HA THR 24 - HN THR 96 24.83 +/- 5.32 0.025% * 0.3255% (0.12 0.02 0.02) = 0.001% HA2 GLY 26 - HN LEU 17 18.87 +/- 3.55 0.088% * 0.0649% (0.02 0.02 0.02) = 0.000% HA1 GLY 26 - HN LEU 17 18.96 +/- 3.88 0.177% * 0.0244% (0.01 0.02 0.02) = 0.000% HA ASN 57 - HN LEU 17 16.58 +/- 2.27 0.029% * 0.1457% (0.06 0.02 0.02) = 0.000% HA LYS+ 60 - HN LEU 17 19.23 +/- 2.85 0.016% * 0.1319% (0.05 0.02 0.02) = 0.000% HA ALA 37 - HN LEU 17 22.10 +/- 3.66 0.011% * 0.1416% (0.05 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN LEU 17 20.62 +/- 3.85 0.015% * 0.0831% (0.03 0.02 0.02) = 0.000% HA THR 38 - HN LEU 17 20.68 +/- 3.30 0.011% * 0.1146% (0.04 0.02 0.02) = 0.000% HA SER 88 - HN LEU 17 21.07 +/- 3.16 0.007% * 0.1319% (0.05 0.02 0.02) = 0.000% HA MET 1 - HN LEU 17 25.06 +/- 5.53 0.006% * 0.0351% (0.01 0.02 0.02) = 0.000% HA LYS+ 117 - HN THR 96 36.99 +/- 6.57 0.000% * 0.6511% (0.25 0.02 0.02) = 0.000% HA THR 24 - HN LEU 17 21.63 +/- 2.76 0.007% * 0.0244% (0.01 0.02 0.02) = 0.000% HA LYS+ 117 - HN LEU 17 34.65 +/- 7.40 0.001% * 0.0487% (0.02 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 14 structures by 0.92 A, eliminated. Peak unassigned. Peak 186 (3.91, 8.93, 124.84 ppm): 24 chemical-shift based assignments, quality = 0.664, support = 2.47, residual support = 8.47: * O HA THR 96 - HN THR 96 2.89 +/- 0.06 44.175% * 38.2623% (0.80 2.17 8.57) = 53.473% kept O HB THR 96 - HN THR 96 2.95 +/- 0.55 43.557% * 32.9013% (0.52 2.89 8.57) = 45.338% kept HD3 PRO 52 - HN THR 96 6.65 +/- 1.56 1.238% * 23.3746% (0.54 1.99 3.10) = 0.916% HD3 PRO 52 - HN LEU 17 5.60 +/- 1.28 1.966% * 3.7850% (0.04 4.30 42.31) = 0.235% HA LEU 74 - HN THR 96 7.17 +/- 2.71 5.569% * 0.1992% (0.45 0.02 0.02) = 0.035% HB THR 96 - HN LEU 17 8.04 +/- 3.02 1.314% * 0.0170% (0.04 0.02 0.02) = 0.001% HA THR 96 - HN LEU 17 8.26 +/- 2.59 0.686% * 0.0263% (0.06 0.02 0.02) = 0.001% HA LEU 74 - HN LEU 17 7.06 +/- 1.44 0.835% * 0.0149% (0.03 0.02 16.32) = 0.000% HB2 SER 77 - HN THR 96 12.94 +/- 3.12 0.022% * 0.3488% (0.79 0.02 0.02) = 0.000% HB3 SER 77 - HN LEU 17 11.26 +/- 3.51 0.401% * 0.0134% (0.03 0.02 0.02) = 0.000% HB3 SER 77 - HN THR 96 12.20 +/- 3.00 0.023% * 0.1785% (0.41 0.02 0.02) = 0.000% HB2 SER 77 - HN LEU 17 12.00 +/- 3.46 0.087% * 0.0261% (0.06 0.02 0.02) = 0.000% HA ILE 48 - HN THR 96 12.60 +/- 2.60 0.012% * 0.0947% (0.22 0.02 0.02) = 0.000% HA LYS+ 44 - HN THR 96 16.43 +/- 3.38 0.003% * 0.2968% (0.68 0.02 0.02) = 0.000% HA ILE 48 - HN LEU 17 11.37 +/- 2.95 0.082% * 0.0071% (0.02 0.02 0.02) = 0.000% HA LYS+ 44 - HN LEU 17 14.83 +/- 3.80 0.024% * 0.0222% (0.05 0.02 0.02) = 0.000% HD2 PRO 86 - HN THR 96 17.37 +/- 3.51 0.004% * 0.0696% (0.16 0.02 0.02) = 0.000% HD2 PRO 86 - HN LEU 17 19.52 +/- 3.08 0.001% * 0.0052% (0.01 0.02 0.02) = 0.000% HD2 PRO 116 - HN THR 96 32.49 +/- 5.97 0.000% * 0.0543% (0.12 0.02 0.02) = 0.000% HB3 CYS 121 - HN THR 96 46.09 +/- 8.30 0.000% * 0.1578% (0.36 0.02 0.02) = 0.000% HA VAL 122 - HN THR 96 48.00 +/- 9.63 0.000% * 0.1200% (0.27 0.02 0.02) = 0.000% HD2 PRO 116 - HN LEU 17 29.97 +/- 6.68 0.000% * 0.0041% (0.01 0.02 0.02) = 0.000% HB3 CYS 121 - HN LEU 17 43.77 +/- 9.22 0.000% * 0.0118% (0.03 0.02 0.02) = 0.000% HA VAL 122 - HN LEU 17 45.74 +/-10.78 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 187 (8.93, 8.93, 124.84 ppm): 1 diagonal assignment: * HN THR 96 - HN THR 96 (0.64) kept Peak 188 (1.08, 8.93, 124.84 ppm): 8 chemical-shift based assignments, quality = 0.783, support = 3.12, residual support = 6.82: QG2 THR 95 - HN THR 96 3.96 +/- 0.39 70.682% * 92.0738% (0.79 3.13 6.68) = 98.452% kept HG LEU 74 - HN LEU 17 5.63 +/- 0.85 14.276% * 6.7989% (0.06 3.14 16.32) = 1.468% kept HG LEU 74 - HN THR 96 6.70 +/- 1.61 8.466% * 0.5792% (0.78 0.02 0.02) = 0.074% QG2 THR 95 - HN LEU 17 8.02 +/- 2.10 6.151% * 0.0441% (0.06 0.02 0.02) = 0.004% QG2 THR 79 - HN THR 96 13.60 +/- 3.36 0.214% * 0.3366% (0.45 0.02 0.02) = 0.001% QG2 THR 61 - HN THR 96 15.06 +/- 2.33 0.038% * 0.1324% (0.18 0.02 0.02) = 0.000% QG2 THR 79 - HN LEU 17 13.81 +/- 2.60 0.113% * 0.0252% (0.03 0.02 0.02) = 0.000% QG2 THR 61 - HN LEU 17 14.77 +/- 2.58 0.060% * 0.0099% (0.01 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.03 A, kept. Peak 189 (4.87, 8.93, 124.84 ppm): 6 chemical-shift based assignments, quality = 0.8, support = 3.05, residual support = 6.68: * O HA THR 95 - HN THR 96 2.26 +/- 0.13 97.426% * 98.9947% (0.80 3.05 6.68) = 99.988% kept HA ILE 19 - HN THR 96 11.19 +/- 4.25 2.072% * 0.5214% (0.64 0.02 0.12) = 0.011% HA SER 69 - HN THR 96 10.63 +/- 2.56 0.309% * 0.3687% (0.45 0.02 0.02) = 0.001% HA ILE 19 - HN LEU 17 7.47 +/- 0.86 0.095% * 0.0390% (0.05 0.02 0.91) = 0.000% HA THR 95 - HN LEU 17 8.65 +/- 1.87 0.076% * 0.0486% (0.06 0.02 0.02) = 0.000% HA SER 69 - HN LEU 17 10.95 +/- 2.67 0.022% * 0.0276% (0.03 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 190 (0.71, 8.93, 124.84 ppm): 24 chemical-shift based assignments, quality = 0.357, support = 2.58, residual support = 7.81: QG2 VAL 94 - HN THR 96 3.72 +/- 0.95 47.121% * 50.3753% (0.36 2.72 8.41) = 92.714% kept QD1 ILE 19 - HN THR 96 9.11 +/- 4.10 3.625% * 25.5213% (0.42 1.17 0.12) = 3.614% kept HG12 ILE 19 - HN THR 96 10.53 +/- 4.78 4.737% * 13.1989% (0.33 0.78 0.12) = 2.442% kept QG2 VAL 94 - HN LEU 17 5.43 +/- 1.84 14.000% * 0.7443% (0.03 0.54 0.02) = 0.407% QD1 ILE 19 - HN LEU 17 6.74 +/- 1.44 4.125% * 2.2361% (0.03 1.37 0.91) = 0.360% HG12 ILE 19 - HN LEU 17 7.56 +/- 1.91 3.353% * 2.5337% (0.02 1.99 0.91) = 0.332% QG2 ILE 101 - HN THR 96 7.54 +/- 1.48 2.018% * 0.7986% (0.77 0.02 0.02) = 0.063% QG2 ILE 101 - HN LEU 17 5.62 +/- 1.87 13.575% * 0.0598% (0.06 0.02 0.55) = 0.032% QD1 ILE 68 - HN THR 96 7.77 +/- 2.31 2.326% * 0.2063% (0.20 0.02 0.02) = 0.019% QG2 ILE 48 - HN THR 96 10.35 +/- 2.14 0.210% * 0.7422% (0.72 0.02 0.02) = 0.006% QG2 ILE 48 - HN LEU 17 9.41 +/- 2.54 1.521% * 0.0555% (0.05 0.02 0.02) = 0.003% HG LEU 67 - HN THR 96 12.83 +/- 2.32 0.065% * 0.7828% (0.76 0.02 0.02) = 0.002% HB2 LEU 9 - HN THR 96 17.50 +/- 4.69 0.060% * 0.7986% (0.77 0.02 0.02) = 0.002% QD1 ILE 68 - HN LEU 17 7.33 +/- 1.72 2.856% * 0.0154% (0.01 0.02 0.64) = 0.002% QD2 LEU 9 - HN THR 96 15.62 +/- 4.07 0.153% * 0.2063% (0.20 0.02 0.02) = 0.001% HG2 PRO 59 - HN THR 96 17.75 +/- 3.70 0.032% * 0.7986% (0.77 0.02 0.02) = 0.001% HG LEU 67 - HN LEU 17 13.11 +/- 2.75 0.141% * 0.0586% (0.06 0.02 0.02) = 0.000% QG2 VAL 40 - HN THR 96 18.62 +/- 3.57 0.004% * 0.3710% (0.36 0.02 0.02) = 0.000% HB2 LEU 9 - HN LEU 17 15.43 +/- 2.67 0.022% * 0.0598% (0.06 0.02 0.02) = 0.000% QG2 VAL 40 - HN LEU 17 17.38 +/- 3.95 0.021% * 0.0278% (0.03 0.02 0.02) = 0.000% HG2 PRO 59 - HN LEU 17 17.04 +/- 2.24 0.008% * 0.0598% (0.06 0.02 0.02) = 0.000% QD2 LEU 9 - HN LEU 17 13.81 +/- 2.59 0.025% * 0.0154% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN THR 96 44.35 +/- 8.61 0.000% * 0.3106% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN LEU 17 42.17 +/- 9.78 0.000% * 0.0232% (0.02 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.04 A, kept. Peak 191 (1.65, 8.93, 124.84 ppm): 32 chemical-shift based assignments, quality = 0.501, support = 1.65, residual support = 4.86: HB3 MET 97 - HN THR 96 6.23 +/- 0.66 7.926% * 60.8783% (0.77 1.35 1.84) = 59.252% kept HD3 PRO 52 - HN THR 96 6.65 +/- 1.56 12.168% * 16.0818% (0.14 1.99 3.10) = 24.030% kept HD3 PRO 52 - HN LEU 17 5.60 +/- 1.28 16.458% * 2.6041% (0.01 4.30 42.31) = 5.263% kept HB2 GLU- 18 - HN THR 96 10.38 +/- 3.55 4.966% * 5.5350% (0.16 0.60 0.02) = 3.375% kept HB2 GLU- 18 - HN LEU 17 5.71 +/- 0.65 13.951% * 1.7411% (0.01 2.51 16.97) = 2.983% kept HB3 GLU- 18 - HN THR 96 10.67 +/- 3.59 3.469% * 5.4346% (0.14 0.66 0.02) = 2.315% kept HB3 GLU- 18 - HN LEU 17 5.94 +/- 0.81 9.958% * 1.3870% (0.01 2.26 16.97) = 1.696% kept HG12 ILE 101 - HN LEU 17 6.31 +/- 2.41 22.268% * 0.3113% (0.02 0.24 0.55) = 0.851% HG3 ARG+ 84 - HN THR 96 14.56 +/- 3.77 0.698% * 0.7503% (0.64 0.02 0.02) = 0.064% HG12 ILE 101 - HN THR 96 9.23 +/- 1.71 1.337% * 0.3517% (0.30 0.02 0.02) = 0.058% HG3 LYS+ 78 - HN THR 96 16.04 +/- 4.28 1.498% * 0.1446% (0.12 0.02 0.02) = 0.027% HB3 MET 97 - HN LEU 17 9.40 +/- 2.60 2.513% * 0.0677% (0.06 0.02 0.02) = 0.021% HD3 LYS+ 66 - HN THR 96 11.83 +/- 2.46 0.368% * 0.4561% (0.39 0.02 0.02) = 0.021% HG2 LYS+ 66 - HN THR 96 11.41 +/- 2.61 0.478% * 0.3196% (0.27 0.02 0.02) = 0.019% HB2 HIS+ 8 - HN THR 96 18.95 +/- 5.24 0.067% * 0.7503% (0.64 0.02 0.02) = 0.006% HB2 LEU 67 - HN THR 96 12.83 +/- 2.20 0.137% * 0.3517% (0.30 0.02 0.02) = 0.006% HB ILE 100 - HN THR 96 13.25 +/- 1.33 0.116% * 0.3196% (0.27 0.02 0.02) = 0.005% HB3 ARG+ 22 - HN THR 96 19.56 +/- 4.11 0.019% * 0.9288% (0.79 0.02 0.02) = 0.002% HD3 LYS+ 66 - HN LEU 17 11.02 +/- 1.58 0.438% * 0.0341% (0.03 0.02 0.02) = 0.002% HB ILE 100 - HN LEU 17 11.26 +/- 2.28 0.389% * 0.0239% (0.02 0.02 0.02) = 0.001% HG2 LYS+ 66 - HN LEU 17 10.87 +/- 1.61 0.385% * 0.0239% (0.02 0.02 0.02) = 0.001% HG LEU 23 - HN THR 96 21.54 +/- 4.81 0.015% * 0.4201% (0.36 0.02 0.02) = 0.001% HB2 HIS+ 8 - HN LEU 17 16.75 +/- 3.47 0.074% * 0.0562% (0.05 0.02 0.02) = 0.001% HB2 LEU 67 - HN LEU 17 13.09 +/- 2.30 0.150% * 0.0263% (0.02 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN LEU 17 15.93 +/- 1.60 0.031% * 0.0695% (0.06 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN LEU 17 16.04 +/- 2.15 0.034% * 0.0562% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LEU 17 16.21 +/- 3.68 0.075% * 0.0108% (0.01 0.02 0.02) = 0.000% HG LEU 23 - HN LEU 17 18.67 +/- 1.65 0.013% * 0.0314% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN THR 96 44.74 +/- 9.01 0.000% * 0.4561% (0.39 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN LEU 17 42.64 +/-10.14 0.000% * 0.0341% (0.03 0.02 0.02) = 0.000% HB3 MET 126 - HN THR 96 58.82 +/-10.71 0.000% * 0.3196% (0.27 0.02 0.02) = 0.000% HB3 MET 126 - HN LEU 17 56.63 +/-11.62 0.000% * 0.0239% (0.02 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 192 (8.48, 8.93, 124.84 ppm): 12 chemical-shift based assignments, quality = 0.147, support = 4.34, residual support = 15.0: HN GLU- 18 - HN LEU 17 4.45 +/- 0.12 83.504% * 52.7608% (0.06 4.88 16.97) = 88.296% kept HN GLU- 18 - HN THR 96 8.60 +/- 3.26 15.120% * 38.5234% (0.80 0.27 0.02) = 11.673% kept HN GLY 92 - HN THR 96 10.96 +/- 0.81 0.433% * 2.0965% (0.58 0.02 0.02) = 0.018% HN GLU- 10 - HN THR 96 16.57 +/- 3.90 0.151% * 2.7311% (0.76 0.02 0.02) = 0.008% HN GLY 92 - HN LEU 17 12.63 +/- 2.69 0.355% * 0.1569% (0.04 0.02 0.02) = 0.001% HN GLU- 107 - HN THR 96 17.67 +/- 2.60 0.034% * 1.4053% (0.39 0.02 0.02) = 0.001% HN HIS+ 4 - HN THR 96 23.37 +/- 5.84 0.047% * 0.8911% (0.25 0.02 0.02) = 0.001% HN GLU- 10 - HN LEU 17 14.04 +/- 2.47 0.166% * 0.2044% (0.06 0.02 0.02) = 0.001% HN GLU- 107 - HN LEU 17 14.73 +/- 3.03 0.166% * 0.1052% (0.03 0.02 0.02) = 0.000% HN LYS+ 113 - HN THR 96 27.37 +/- 5.05 0.004% * 0.9848% (0.27 0.02 0.02) = 0.000% HN HIS+ 4 - HN LEU 17 21.53 +/- 3.32 0.011% * 0.0667% (0.02 0.02 0.02) = 0.000% HN LYS+ 113 - HN LEU 17 25.00 +/- 5.83 0.009% * 0.0737% (0.02 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 193 (4.21, 8.22, 124.48 ppm): 16 chemical-shift based assignments, quality = 0.967, support = 2.12, residual support = 10.8: * O HA ALA 11 - HN ALA 11 2.92 +/- 0.02 94.444% * 62.3793% (0.97 2.14 10.92) = 97.411% kept HA GLU- 12 - HN ALA 11 4.96 +/- 0.48 4.762% * 32.8156% (0.92 1.19 5.66) = 2.584% kept HB3 HIS+ 14 - HN ALA 11 8.81 +/- 1.86 0.349% * 0.5709% (0.95 0.02 0.02) = 0.003% HA HIS+ 8 - HN ALA 11 7.92 +/- 0.59 0.274% * 0.1987% (0.33 0.02 0.02) = 0.001% HA GLU- 109 - HN ALA 11 20.93 +/- 7.41 0.063% * 0.5509% (0.92 0.02 0.02) = 0.001% HA LYS+ 110 - HN ALA 11 21.82 +/- 8.33 0.043% * 0.5223% (0.87 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 11 18.56 +/- 4.44 0.010% * 0.5376% (0.89 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 11 15.56 +/- 2.65 0.013% * 0.1800% (0.30 0.02 0.02) = 0.000% HA LYS+ 44 - HN ALA 11 21.94 +/- 5.37 0.019% * 0.1207% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 11 14.87 +/- 1.80 0.007% * 0.2606% (0.43 0.02 0.02) = 0.000% HA SER 49 - HN ALA 11 19.06 +/- 4.29 0.006% * 0.2835% (0.47 0.02 0.02) = 0.000% HA GLU- 54 - HN ALA 11 19.13 +/- 3.82 0.005% * 0.2611% (0.43 0.02 0.02) = 0.000% HA ALA 42 - HN ALA 11 24.10 +/- 5.46 0.002% * 0.5052% (0.84 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 11 20.81 +/- 4.39 0.002% * 0.4229% (0.70 0.02 0.02) = 0.000% HA GLU- 64 - HN ALA 11 26.17 +/- 3.86 0.000% * 0.2611% (0.43 0.02 0.02) = 0.000% HA MET 126 - HN ALA 11 56.48 +/-14.70 0.000% * 0.1297% (0.22 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 194 (8.21, 8.22, 124.48 ppm): 1 diagonal assignment: * HN ALA 11 - HN ALA 11 (0.97) kept Peak 195 (1.34, 8.22, 124.48 ppm): 8 chemical-shift based assignments, quality = 0.966, support = 1.97, residual support = 10.9: * O QB ALA 11 - HN ALA 11 2.27 +/- 0.10 99.901% * 96.5040% (0.97 1.97 10.92) = 99.999% kept HG3 LYS+ 20 - HN ALA 11 15.60 +/- 4.47 0.029% * 0.6733% (0.67 0.02 0.02) = 0.000% HB2 LEU 17 - HN ALA 11 13.73 +/- 2.53 0.013% * 0.9048% (0.89 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 11 15.58 +/- 4.42 0.025% * 0.4030% (0.40 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 11 16.71 +/- 5.01 0.025% * 0.2182% (0.22 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 11 14.90 +/- 1.84 0.002% * 0.5945% (0.59 0.02 0.02) = 0.000% QB ALA 103 - HN ALA 11 13.73 +/- 1.85 0.003% * 0.3343% (0.33 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 11 19.83 +/- 5.57 0.001% * 0.3679% (0.36 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 196 (4.78, 8.22, 124.48 ppm): 8 chemical-shift based assignments, quality = 0.869, support = 0.02, residual support = 0.02: HA ASN 15 - HN ALA 11 11.04 +/- 2.12 52.725% * 22.1322% (0.96 0.02 0.02) = 79.361% kept HA HIS+ 5 - HN ALA 11 13.03 +/- 1.90 23.840% * 3.9106% (0.17 0.02 0.02) = 6.340% kept HA LYS+ 113 - HN ALA 11 26.93 +/- 9.58 4.964% * 18.6514% (0.81 0.02 0.02) = 6.297% kept HA PRO 116 - HN ALA 11 32.46 +/-10.98 1.696% * 21.8876% (0.95 0.02 0.02) = 2.524% kept HD3 PRO 52 - HN ALA 11 14.87 +/- 1.80 11.301% * 3.2736% (0.14 0.02 0.02) = 2.516% kept HA ASP- 115 - HN ALA 11 31.28 +/-10.11 1.116% * 22.2802% (0.97 0.02 0.02) = 1.690% kept HA VAL 40 - HN ALA 11 25.50 +/- 6.36 3.768% * 4.4190% (0.19 0.02 0.02) = 1.132% kept HA MET 118 - HN ALA 11 37.27 +/-11.86 0.590% * 3.4454% (0.15 0.02 0.02) = 0.138% Distance limit 4.49 A violated in 19 structures by 5.07 A, eliminated. Peak unassigned. Peak 197 (1.99, 8.22, 124.48 ppm): 12 chemical-shift based assignments, quality = 0.439, support = 0.0199, residual support = 0.0199: HB2 HIS+ 14 - HN ALA 11 8.54 +/- 1.89 64.683% * 10.0899% (0.43 0.02 0.02) = 71.975% kept HB2 LYS+ 108 - HN ALA 11 20.29 +/- 6.55 1.964% * 22.3063% (0.96 0.02 0.02) = 4.831% kept HG2 PRO 86 - HN ALA 11 25.23 +/- 6.13 3.644% * 11.8406% (0.51 0.02 0.02) = 4.758% kept HB3 GLU- 75 - HN ALA 11 15.27 +/- 4.08 10.825% * 3.9842% (0.17 0.02 0.02) = 4.757% kept HG3 PRO 104 - HN ALA 11 16.43 +/- 2.78 2.502% * 13.6503% (0.59 0.02 0.02) = 3.767% kept HD3 PRO 52 - HN ALA 11 14.87 +/- 1.80 3.841% * 7.7912% (0.34 0.02 0.02) = 3.300% kept HB3 GLU- 109 - HN ALA 11 20.65 +/- 7.81 6.150% * 3.9414% (0.17 0.02 0.02) = 2.673% kept HB VAL 105 - HN ALA 11 18.01 +/- 4.35 2.061% * 9.2523% (0.40 0.02 0.02) = 2.103% kept HG2 PRO 116 - HN ALA 11 31.63 +/-10.87 2.563% * 3.9414% (0.17 0.02 0.02) = 1.114% kept HB3 PRO 112 - HN ALA 11 24.79 +/- 8.95 1.591% * 3.4725% (0.15 0.02 0.02) = 0.609% HG2 GLU- 64 - HN ALA 11 26.36 +/- 3.91 0.148% * 6.2574% (0.27 0.02 0.02) = 0.102% HB VAL 122 - HN ALA 11 47.16 +/-14.41 0.027% * 3.4725% (0.15 0.02 0.02) = 0.010% Distance limit 4.50 A violated in 18 structures by 3.22 A, eliminated. Peak unassigned. Peak 198 (3.96, 8.22, 124.48 ppm): 9 chemical-shift based assignments, quality = 0.733, support = 0.02, residual support = 0.02: HB3 SER 77 - HN ALA 11 17.71 +/- 4.53 18.760% * 19.2337% (0.93 0.02 0.02) = 31.417% kept HD3 PRO 52 - HN ALA 11 14.87 +/- 1.80 19.263% * 12.6938% (0.61 0.02 0.02) = 21.291% kept HA ALA 93 - HN ALA 11 17.25 +/- 3.87 6.923% * 20.0929% (0.97 0.02 0.02) = 12.112% kept HA LYS+ 44 - HN ALA 11 21.94 +/- 5.37 6.792% * 19.7162% (0.95 0.02 0.02) = 11.659% kept HA1 GLY 114 - HN ALA 11 29.16 +/- 9.59 7.439% * 12.9982% (0.63 0.02 0.02) = 8.420% kept HB THR 95 - HN ALA 11 15.65 +/- 3.37 17.794% * 4.4734% (0.22 0.02 0.02) = 6.931% kept HA1 GLY 92 - HN ALA 11 18.63 +/- 5.99 17.213% * 4.4734% (0.22 0.02 0.02) = 6.704% kept HA ILE 48 - HN ALA 11 19.60 +/- 3.61 5.023% * 2.7995% (0.13 0.02 0.02) = 1.224% kept HA VAL 122 - HN ALA 11 46.57 +/-14.17 0.794% * 3.5189% (0.17 0.02 0.02) = 0.243% Distance limit 5.45 A violated in 20 structures by 5.07 A, eliminated. Peak unassigned. Peak 199 (4.54, 8.49, 124.44 ppm): 18 chemical-shift based assignments, quality = 0.72, support = 3.49, residual support = 15.1: O HA LEU 17 - HN GLU- 18 2.23 +/- 0.07 82.675% * 47.2986% (0.70 3.67 16.97) = 85.710% kept * O HA GLU- 10 - HN GLU- 10 2.91 +/- 0.00 16.758% * 38.7249% (0.87 2.40 3.98) = 14.224% kept HD3 PRO 52 - HN GLU- 18 6.16 +/- 0.80 0.252% * 11.9211% (0.20 3.22 1.33) = 0.066% HA LYS+ 78 - HN GLU- 107 12.65 +/- 6.30 0.220% * 0.0508% (0.14 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 18 8.30 +/- 1.76 0.071% * 0.0698% (0.19 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 18 15.12 +/- 2.43 0.002% * 0.2968% (0.80 0.02 0.02) = 0.000% HA THR 79 - HN GLU- 107 14.63 +/- 5.07 0.007% * 0.0555% (0.15 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLU- 10 21.45 +/- 6.73 0.001% * 0.2463% (0.67 0.02 0.02) = 0.000% HA LEU 17 - HN GLU- 10 15.70 +/- 2.25 0.001% * 0.2796% (0.76 0.02 0.02) = 0.000% HA THR 79 - HN GLU- 10 21.35 +/- 6.08 0.001% * 0.2692% (0.73 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLU- 18 16.70 +/- 3.08 0.001% * 0.2268% (0.61 0.02 0.02) = 0.000% HA THR 79 - HN GLU- 18 16.73 +/- 2.37 0.001% * 0.2479% (0.67 0.02 0.02) = 0.000% HA LEU 17 - HN GLU- 107 15.03 +/- 2.58 0.002% * 0.0577% (0.16 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 107 13.56 +/- 3.32 0.005% * 0.0156% (0.04 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 107 20.00 +/- 5.88 0.001% * 0.0665% (0.18 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 10 17.82 +/- 3.17 0.001% * 0.0758% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 10 17.27 +/- 2.06 0.001% * 0.0805% (0.22 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 107 14.61 +/- 1.38 0.001% * 0.0166% (0.04 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 200 (1.74, 8.49, 124.44 ppm): 21 chemical-shift based assignments, quality = 0.237, support = 2.9, residual support = 4.73: HB2 GLN 16 - HN GLU- 18 5.92 +/- 0.68 17.228% * 48.8183% (0.22 3.26 7.50) = 57.578% kept HD3 PRO 52 - HN GLU- 18 6.16 +/- 0.80 12.276% * 36.8738% (0.17 3.22 1.33) = 30.989% kept HB VAL 94 - HN GLU- 18 7.27 +/- 2.51 18.320% * 6.9533% (0.45 0.23 0.02) = 8.721% kept HB3 GLU- 50 - HN GLU- 18 7.54 +/- 2.69 22.710% * 0.9654% (0.72 0.02 0.02) = 1.501% kept HB2 HIS+ 7 - HN GLU- 10 6.49 +/- 1.81 27.414% * 0.6151% (0.46 0.02 0.02) = 1.154% kept HB ILE 48 - HN GLU- 18 10.38 +/- 2.24 1.218% * 0.4826% (0.36 0.02 0.02) = 0.040% HB3 GLU- 50 - HN GLU- 10 18.33 +/- 3.91 0.082% * 1.0485% (0.78 0.02 0.02) = 0.006% HB2 GLN 16 - HN GLU- 10 13.33 +/- 2.31 0.184% * 0.3251% (0.24 0.02 0.02) = 0.004% HB2 ARG+ 84 - HN GLU- 18 17.96 +/- 2.95 0.036% * 0.5240% (0.39 0.02 0.02) = 0.001% HB VAL 94 - HN GLU- 10 17.73 +/- 2.68 0.023% * 0.6619% (0.49 0.02 0.02) = 0.001% HB2 HIS+ 7 - HN GLU- 107 23.02 +/- 8.47 0.098% * 0.1269% (0.09 0.02 0.02) = 0.001% HD3 PRO 52 - HN GLU- 10 17.27 +/- 2.06 0.032% * 0.2489% (0.19 0.02 0.02) = 0.001% HB2 GLN 16 - HN GLU- 107 15.22 +/- 3.05 0.108% * 0.0670% (0.05 0.02 0.02) = 0.000% HB VAL 94 - HN GLU- 107 16.15 +/- 2.74 0.051% * 0.1365% (0.10 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 10 21.51 +/- 3.97 0.013% * 0.5241% (0.39 0.02 0.02) = 0.000% HB3 GLU- 50 - HN GLU- 107 17.57 +/- 3.61 0.031% * 0.2163% (0.16 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN GLU- 18 20.25 +/- 3.25 0.012% * 0.5663% (0.42 0.02 0.02) = 0.000% HB ILE 48 - HN GLU- 107 19.79 +/- 3.97 0.050% * 0.1081% (0.08 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 107 18.91 +/- 5.09 0.043% * 0.1174% (0.09 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 10 23.55 +/- 5.73 0.007% * 0.5691% (0.42 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 107 14.61 +/- 1.38 0.064% * 0.0513% (0.04 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.02 A, kept. Peak 201 (0.91, 8.49, 124.44 ppm): 45 chemical-shift based assignments, quality = 0.333, support = 2.94, residual support = 12.2: QD1 LEU 17 - HN GLU- 18 3.89 +/- 1.23 41.077% * 28.5082% (0.27 3.54 16.97) = 71.079% kept HG LEU 74 - HN GLU- 18 6.39 +/- 1.33 5.613% * 30.0122% (0.48 2.14 0.27) = 10.224% kept HG13 ILE 68 - HN GLU- 18 7.49 +/- 2.90 11.394% * 14.7587% (0.72 0.70 0.02) = 10.207% kept QG2 VAL 105 - HN GLU- 107 4.47 +/- 0.49 17.546% * 6.7559% (0.13 1.76 0.82) = 7.195% kept QG2 VAL 73 - HN GLU- 18 7.11 +/- 2.07 1.549% * 10.6898% (0.70 0.52 0.02) = 1.005% kept QG1 VAL 47 - HN GLU- 18 9.92 +/- 2.92 5.759% * 0.3608% (0.61 0.02 0.02) = 0.126% QD1 ILE 100 - HN GLU- 18 11.75 +/- 2.75 4.748% * 0.1789% (0.30 0.02 0.02) = 0.052% QD1 ILE 100 - HN GLU- 10 13.40 +/- 6.43 3.331% * 0.1943% (0.33 0.02 0.02) = 0.039% QG2 VAL 99 - HN GLU- 18 9.64 +/- 2.10 1.156% * 0.3943% (0.67 0.02 0.02) = 0.028% QG1 VAL 105 - HN GLU- 107 5.90 +/- 0.83 3.384% * 0.0326% (0.06 0.02 0.82) = 0.007% QD1 LEU 67 - HN GLU- 18 10.16 +/- 2.26 0.243% * 0.3943% (0.67 0.02 0.02) = 0.006% QG2 VAL 73 - HN GLU- 107 10.51 +/- 3.51 1.007% * 0.0917% (0.16 0.02 0.02) = 0.006% QG2 VAL 105 - HN GLU- 10 17.01 +/- 5.59 0.203% * 0.3723% (0.63 0.02 0.02) = 0.005% QD1 ILE 100 - HN GLU- 107 9.65 +/- 3.62 1.286% * 0.0401% (0.07 0.02 0.02) = 0.003% QG1 VAL 105 - HN GLU- 10 17.11 +/- 5.42 0.297% * 0.1583% (0.27 0.02 0.02) = 0.003% QG2 VAL 105 - HN GLU- 18 11.59 +/- 2.87 0.115% * 0.3428% (0.58 0.02 0.02) = 0.002% QG2 VAL 99 - HN GLU- 10 12.17 +/- 4.37 0.077% * 0.4283% (0.73 0.02 0.02) = 0.002% QG2 VAL 73 - HN GLU- 10 14.40 +/- 3.61 0.064% * 0.4448% (0.76 0.02 0.02) = 0.002% QD1 LEU 67 - HN GLU- 10 19.04 +/- 5.01 0.057% * 0.4283% (0.73 0.02 0.02) = 0.001% QG1 VAL 80 - HN GLU- 18 13.89 +/- 2.62 0.143% * 0.1610% (0.27 0.02 0.02) = 0.001% QG1 VAL 105 - HN GLU- 18 10.80 +/- 2.60 0.149% * 0.1457% (0.25 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN GLU- 107 13.64 +/- 5.90 0.154% * 0.0948% (0.16 0.02 0.02) = 0.001% QD1 LEU 17 - HN GLU- 10 13.26 +/- 2.59 0.064% * 0.1749% (0.30 0.02 0.02) = 0.001% QG1 VAL 80 - HN GLU- 107 13.91 +/- 3.80 0.218% * 0.0361% (0.06 0.02 0.02) = 0.000% QG1 VAL 47 - HN GLU- 10 18.81 +/- 4.48 0.014% * 0.3918% (0.67 0.02 0.02) = 0.000% QD1 LEU 17 - HN GLU- 107 11.30 +/- 2.51 0.151% * 0.0361% (0.06 0.02 0.02) = 0.000% QG2 VAL 87 - HN GLU- 107 21.93 +/- 5.37 0.054% * 0.0917% (0.16 0.02 0.02) = 0.000% QG2 VAL 87 - HN GLU- 18 19.44 +/- 3.40 0.012% * 0.4095% (0.70 0.02 0.02) = 0.000% HG13 ILE 68 - HN GLU- 10 18.51 +/- 3.18 0.008% * 0.4598% (0.78 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN GLU- 10 43.76 +/-15.31 0.008% * 0.4448% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN GLU- 18 17.16 +/- 3.53 0.008% * 0.4234% (0.72 0.02 0.02) = 0.000% QG2 VAL 87 - HN GLU- 10 23.62 +/- 5.59 0.006% * 0.4448% (0.76 0.02 0.02) = 0.000% HG13 ILE 68 - HN GLU- 107 15.87 +/- 2.58 0.028% * 0.0948% (0.16 0.02 0.02) = 0.000% QG2 VAL 99 - HN GLU- 107 14.16 +/- 2.41 0.022% * 0.0883% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN GLU- 10 22.23 +/- 6.10 0.004% * 0.4598% (0.78 0.02 0.02) = 0.000% QG1 VAL 80 - HN GLU- 10 17.82 +/- 5.20 0.009% * 0.1749% (0.30 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 10 17.28 +/- 2.38 0.005% * 0.3051% (0.52 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 107 13.78 +/- 1.53 0.020% * 0.0629% (0.11 0.02 0.02) = 0.000% QD1 LEU 67 - HN GLU- 107 17.58 +/- 2.72 0.006% * 0.0883% (0.15 0.02 0.02) = 0.000% QG1 VAL 47 - HN GLU- 107 18.07 +/- 3.48 0.007% * 0.0808% (0.14 0.02 0.02) = 0.000% QG1 VAL 122 - HN GLU- 10 40.03 +/-12.98 0.000% * 0.1142% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN GLU- 18 43.77 +/-10.13 0.000% * 0.4095% (0.70 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN GLU- 107 35.43 +/- 6.07 0.000% * 0.0917% (0.16 0.02 0.02) = 0.000% QG1 VAL 122 - HN GLU- 18 40.08 +/- 8.83 0.000% * 0.1051% (0.18 0.02 0.02) = 0.000% QG1 VAL 122 - HN GLU- 107 33.03 +/- 5.60 0.000% * 0.0235% (0.04 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.02 A, kept. Peak 202 (8.50, 8.49, 124.44 ppm): 2 diagonal assignments: * HN GLU- 10 - HN GLU- 10 (0.63) kept HN GLU- 18 - HN GLU- 18 (0.42) kept Peak 203 (1.99, 8.49, 124.44 ppm): 33 chemical-shift based assignments, quality = 0.198, support = 2.64, residual support = 6.35: HB2 LYS+ 108 - HN GLU- 107 4.24 +/- 0.32 67.608% * 29.1565% (0.18 2.52 7.81) = 77.687% kept HD3 PRO 52 - HN GLU- 18 6.16 +/- 0.80 9.174% * 57.5812% (0.28 3.22 1.33) = 20.818% kept HB VAL 105 - HN GLU- 107 6.45 +/- 0.79 8.153% * 3.8623% (0.07 0.89 0.82) = 1.241% kept HG3 PRO 104 - HN GLU- 18 9.23 +/- 2.72 6.936% * 0.6700% (0.52 0.02 0.02) = 0.183% HB2 HIS+ 14 - HN GLU- 10 11.01 +/- 2.75 1.556% * 0.4624% (0.36 0.02 0.02) = 0.028% HB2 HIS+ 14 - HN GLU- 18 10.10 +/- 1.18 0.450% * 0.4258% (0.33 0.02 0.02) = 0.008% HB VAL 105 - HN GLU- 18 12.37 +/- 3.16 0.449% * 0.3887% (0.30 0.02 0.02) = 0.007% HB3 GLU- 75 - HN GLU- 18 10.04 +/- 2.28 0.924% * 0.1775% (0.14 0.02 0.02) = 0.006% HG3 PRO 104 - HN GLU- 107 9.28 +/- 1.09 0.741% * 0.1501% (0.12 0.02 0.02) = 0.004% HB3 GLU- 109 - HN GLU- 107 8.07 +/- 1.21 2.336% * 0.0459% (0.04 0.02 0.02) = 0.004% HB2 LYS+ 108 - HN GLU- 10 21.68 +/- 7.83 0.059% * 1.1224% (0.87 0.02 0.02) = 0.003% HB3 GLU- 109 - HN GLU- 10 21.44 +/- 9.62 0.263% * 0.2226% (0.17 0.02 0.02) = 0.002% HB2 LYS+ 108 - HN GLU- 18 18.34 +/- 3.88 0.035% * 1.0334% (0.80 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 107 13.07 +/- 4.05 0.830% * 0.0398% (0.03 0.02 0.02) = 0.001% HG2 PRO 86 - HN GLU- 10 26.97 +/- 6.67 0.059% * 0.5475% (0.42 0.02 0.02) = 0.001% HB VAL 105 - HN GLU- 10 19.77 +/- 5.66 0.069% * 0.4222% (0.33 0.02 0.02) = 0.001% HG3 PRO 104 - HN GLU- 10 18.61 +/- 3.79 0.035% * 0.7277% (0.56 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 10 17.60 +/- 4.59 0.067% * 0.1928% (0.15 0.02 0.02) = 0.001% HD3 PRO 52 - HN GLU- 10 17.27 +/- 2.06 0.020% * 0.3887% (0.30 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 107 22.67 +/- 5.72 0.058% * 0.1129% (0.09 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 107 17.67 +/- 4.17 0.044% * 0.0954% (0.07 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 18 21.21 +/- 3.25 0.008% * 0.5041% (0.39 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 107 14.61 +/- 1.38 0.048% * 0.0802% (0.06 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 18 20.32 +/- 3.67 0.018% * 0.2050% (0.16 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 18 18.78 +/- 2.44 0.011% * 0.2583% (0.20 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 10 32.27 +/-11.75 0.008% * 0.1736% (0.13 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 107 22.41 +/- 3.70 0.029% * 0.0358% (0.03 0.02 0.02) = 0.000% HB VAL 122 - HN GLU- 10 47.51 +/-16.01 0.003% * 0.1970% (0.15 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 10 27.79 +/- 4.35 0.001% * 0.2805% (0.22 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 107 24.80 +/- 5.12 0.006% * 0.0579% (0.04 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 18 32.24 +/- 6.81 0.001% * 0.1598% (0.12 0.02 0.02) = 0.000% HB VAL 122 - HN GLU- 18 47.57 +/-10.83 0.000% * 0.1814% (0.14 0.02 0.02) = 0.000% HB VAL 122 - HN GLU- 107 39.23 +/- 6.88 0.000% * 0.0406% (0.03 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.05 A, kept. Peak 204 (1.58, 8.49, 124.44 ppm): 42 chemical-shift based assignments, quality = 0.405, support = 4.12, residual support = 12.8: HB3 LEU 17 - HN GLU- 18 4.12 +/- 0.35 33.221% * 17.6777% (0.22 5.10 16.97) = 35.958% kept HG LEU 17 - HN GLU- 18 4.98 +/- 0.48 12.162% * 46.9145% (0.61 4.92 16.97) = 34.936% kept * HB3 LEU 9 - HN GLU- 10 4.03 +/- 0.74 40.131% * 7.2300% (0.24 1.92 0.89) = 17.765% kept HB ILE 19 - HN GLU- 18 5.95 +/- 1.17 8.852% * 18.9001% (0.64 1.89 5.55) = 10.244% kept HD3 PRO 52 - HN GLU- 18 6.16 +/- 0.80 2.996% * 5.9221% (0.12 3.22 1.33) = 1.086% kept HB2 PRO 31 - HN GLU- 18 12.44 +/- 2.54 0.185% * 0.2444% (0.79 0.02 0.02) = 0.003% HB3 LYS+ 32 - HN GLU- 18 11.18 +/- 2.15 0.186% * 0.2162% (0.70 0.02 0.02) = 0.002% HB3 LEU 90 - HN GLU- 107 21.55 +/- 6.51 1.003% * 0.0155% (0.05 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN GLU- 18 11.10 +/- 2.22 0.159% * 0.0936% (0.30 0.02 0.02) = 0.001% HB3 LEU 90 - HN GLU- 18 16.67 +/- 3.55 0.100% * 0.0693% (0.22 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 10 17.35 +/- 3.91 0.023% * 0.2168% (0.70 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 10 22.54 +/-10.55 0.072% * 0.0474% (0.15 0.02 0.02) = 0.000% HG LEU 17 - HN GLU- 10 15.73 +/- 2.33 0.014% * 0.2069% (0.67 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 18 13.11 +/- 1.73 0.055% * 0.0493% (0.16 0.02 0.02) = 0.000% HB2 PRO 31 - HN GLU- 10 21.49 +/- 5.24 0.009% * 0.2654% (0.85 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 107 18.95 +/- 5.42 0.049% * 0.0447% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN GLU- 10 22.81 +/-10.36 0.049% * 0.0418% (0.13 0.02 0.02) = 0.000% HG LEU 17 - HN GLU- 107 13.93 +/- 2.46 0.042% * 0.0427% (0.14 0.02 0.02) = 0.000% HB3 LEU 9 - HN GLU- 107 21.59 +/- 7.69 0.115% * 0.0155% (0.05 0.02 0.02) = 0.000% HB2 PRO 31 - HN GLU- 107 23.29 +/- 6.81 0.027% * 0.0547% (0.18 0.02 0.02) = 0.000% HB3 LEU 17 - HN GLU- 10 15.80 +/- 3.00 0.020% * 0.0753% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN GLU- 107 22.98 +/- 6.21 0.027% * 0.0484% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 107 10.92 +/- 1.34 0.131% * 0.0098% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN GLU- 18 18.95 +/- 3.06 0.006% * 0.2082% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN GLU- 107 11.18 +/- 1.50 0.146% * 0.0086% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLU- 18 18.67 +/- 2.95 0.006% * 0.1712% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN GLU- 10 21.15 +/- 4.04 0.004% * 0.2349% (0.76 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 107 22.78 +/- 7.71 0.083% * 0.0111% (0.04 0.02 0.02) = 0.000% HB3 LEU 17 - HN GLU- 107 14.49 +/- 3.04 0.047% * 0.0155% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN GLU- 10 27.18 +/- 5.77 0.002% * 0.2262% (0.73 0.02 0.02) = 0.000% HB3 LEU 9 - HN GLU- 18 18.12 +/- 3.14 0.008% * 0.0693% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN GLU- 10 21.16 +/- 4.54 0.004% * 0.1016% (0.33 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 18 22.17 +/- 5.39 0.009% * 0.0437% (0.14 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 10 17.27 +/- 2.06 0.008% * 0.0400% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLU- 10 26.86 +/- 5.06 0.002% * 0.1860% (0.60 0.02 0.02) = 0.000% HB3 LEU 90 - HN GLU- 10 23.58 +/- 6.43 0.004% * 0.0753% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN GLU- 18 22.38 +/- 5.14 0.005% * 0.0385% (0.12 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 10 21.09 +/- 4.33 0.004% * 0.0536% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN GLU- 107 23.04 +/- 5.94 0.009% * 0.0210% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLU- 107 23.76 +/- 4.74 0.005% * 0.0384% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN GLU- 107 23.80 +/- 4.87 0.003% * 0.0466% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 107 14.61 +/- 1.38 0.017% * 0.0082% (0.03 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 205 (1.34, 8.49, 124.44 ppm): 24 chemical-shift based assignments, quality = 0.763, support = 4.46, residual support = 15.0: HB2 LEU 17 - HN GLU- 18 3.83 +/- 0.51 54.709% * 48.3440% (0.77 4.86 16.97) = 84.969% kept QB ALA 11 - HN GLU- 10 5.08 +/- 0.16 10.854% * 28.3651% (0.87 2.54 4.52) = 9.891% kept HG LEU 74 - HN GLU- 18 6.39 +/- 1.33 6.632% * 13.2425% (0.48 2.14 0.27) = 2.822% kept HG13 ILE 19 - HN GLU- 18 6.42 +/- 1.09 6.451% * 6.9323% (0.39 1.38 5.55) = 1.437% kept QB ALA 103 - HN GLU- 18 7.49 +/- 3.20 17.838% * 1.5238% (0.22 0.53 0.02) = 0.873% HG3 LYS+ 20 - HN GLU- 18 8.73 +/- 1.12 0.780% * 0.1577% (0.61 0.02 0.02) = 0.004% QB ALA 11 - HN GLU- 18 11.16 +/- 2.49 0.331% * 0.2058% (0.80 0.02 0.02) = 0.002% HG3 LYS+ 20 - HN GLU- 107 18.89 +/- 5.99 0.734% * 0.0353% (0.14 0.02 0.02) = 0.001% HG13 ILE 19 - HN GLU- 10 17.69 +/- 4.42 0.113% * 0.1091% (0.42 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 10 18.23 +/- 5.08 0.196% * 0.0623% (0.24 0.02 0.02) = 0.000% QB ALA 103 - HN GLU- 107 8.47 +/- 1.15 0.913% * 0.0129% (0.05 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 18 11.71 +/- 2.09 0.127% * 0.0574% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN GLU- 10 17.71 +/- 4.75 0.038% * 0.1712% (0.67 0.02 0.02) = 0.000% HB2 LEU 17 - HN GLU- 10 16.20 +/- 2.73 0.023% * 0.2162% (0.84 0.02 0.02) = 0.000% QB ALA 11 - HN GLU- 107 15.16 +/- 4.49 0.077% * 0.0461% (0.18 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLU- 18 15.38 +/- 1.75 0.018% * 0.0925% (0.36 0.02 0.02) = 0.000% HB2 LEU 17 - HN GLU- 107 14.51 +/- 2.83 0.035% * 0.0446% (0.17 0.02 0.02) = 0.000% QB ALA 103 - HN GLU- 10 15.66 +/- 2.43 0.021% * 0.0623% (0.24 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 10 17.28 +/- 2.38 0.008% * 0.1346% (0.52 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 107 13.78 +/- 1.53 0.030% * 0.0278% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLU- 10 21.60 +/- 5.72 0.006% * 0.1005% (0.39 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 107 17.62 +/- 3.92 0.044% * 0.0129% (0.05 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLU- 107 23.62 +/- 7.65 0.015% * 0.0207% (0.08 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLU- 107 19.13 +/- 4.96 0.008% * 0.0225% (0.09 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.70, 8.49, 124.44 ppm): 39 chemical-shift based assignments, quality = 0.651, support = 1.88, residual support = 2.92: * HB2 LEU 9 - HN GLU- 10 3.86 +/- 0.72 33.156% * 21.6705% (0.87 1.15 0.89) = 43.623% kept QD1 ILE 19 - HN GLU- 18 5.01 +/- 1.17 12.427% * 36.4391% (0.55 3.05 5.55) = 27.493% kept HG12 ILE 19 - HN GLU- 18 5.34 +/- 1.42 12.219% * 23.3659% (0.45 2.37 5.55) = 17.334% kept QG2 VAL 94 - HN GLU- 18 5.90 +/- 2.06 13.569% * 8.7804% (0.49 0.83 0.02) = 7.233% kept QD2 LEU 9 - HN GLU- 10 4.36 +/- 0.64 14.537% * 4.7961% (0.13 1.65 0.89) = 4.233% kept QD1 ILE 68 - HN GLU- 18 6.78 +/- 2.37 10.873% * 0.0536% (0.12 0.02 0.02) = 0.035% QG2 ILE 101 - HN GLU- 18 7.28 +/- 1.09 1.237% * 0.3015% (0.70 0.02 0.02) = 0.023% QG2 ILE 48 - HN GLU- 18 8.42 +/- 2.43 1.246% * 0.2656% (0.61 0.02 0.02) = 0.020% HG LEU 67 - HN GLU- 18 12.07 +/- 2.69 0.090% * 0.3468% (0.80 0.02 0.02) = 0.002% QG2 ILE 101 - HN GLU- 10 13.01 +/- 2.97 0.035% * 0.3275% (0.76 0.02 0.02) = 0.001% QG2 ILE 101 - HN GLU- 107 10.73 +/- 2.45 0.101% * 0.0675% (0.16 0.02 0.02) = 0.000% HG2 PRO 59 - HN GLU- 18 16.48 +/- 3.54 0.017% * 0.3476% (0.80 0.02 0.02) = 0.000% QD1 ILE 19 - HN GLU- 10 14.50 +/- 3.06 0.021% * 0.2593% (0.60 0.02 0.02) = 0.000% HG LEU 67 - HN GLU- 10 22.61 +/- 5.81 0.012% * 0.3767% (0.87 0.02 0.02) = 0.000% QG2 VAL 94 - HN GLU- 10 13.90 +/- 2.35 0.018% * 0.2290% (0.53 0.02 0.02) = 0.000% QG2 VAL 40 - HN GLU- 18 15.36 +/- 3.47 0.039% * 0.1073% (0.25 0.02 0.02) = 0.000% QG1 VAL 62 - HN GLU- 18 11.97 +/- 2.26 0.062% * 0.0536% (0.12 0.02 0.02) = 0.000% QD1 ILE 19 - HN GLU- 107 15.58 +/- 4.10 0.042% * 0.0535% (0.12 0.02 0.02) = 0.000% QG2 ILE 48 - HN GLU- 107 15.86 +/- 3.62 0.037% * 0.0595% (0.14 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLU- 10 17.48 +/- 3.89 0.010% * 0.2137% (0.49 0.02 0.02) = 0.000% QG2 ILE 48 - HN GLU- 10 17.78 +/- 2.95 0.007% * 0.2885% (0.67 0.02 0.02) = 0.000% HB2 LEU 9 - HN GLU- 18 17.53 +/- 3.24 0.005% * 0.3476% (0.80 0.02 0.02) = 0.000% HG2 PRO 59 - HN GLU- 107 20.48 +/- 4.80 0.022% * 0.0779% (0.18 0.02 0.02) = 0.000% QG2 VAL 40 - HN GLU- 10 23.15 +/- 6.26 0.011% * 0.1165% (0.27 0.02 0.02) = 0.000% QG2 VAL 94 - HN GLU- 107 13.33 +/- 2.20 0.024% * 0.0472% (0.11 0.02 0.02) = 0.000% QG2 VAL 40 - HN GLU- 107 24.44 +/- 5.20 0.037% * 0.0240% (0.06 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLU- 107 18.22 +/- 4.78 0.019% * 0.0441% (0.10 0.02 0.02) = 0.000% QD1 ILE 68 - HN GLU- 107 13.06 +/- 2.62 0.063% * 0.0120% (0.03 0.02 0.02) = 0.000% HB2 LEU 9 - HN GLU- 107 21.35 +/- 7.27 0.007% * 0.0779% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN GLU- 10 43.35 +/-14.69 0.006% * 0.0941% (0.22 0.02 0.02) = 0.000% QD1 ILE 68 - HN GLU- 10 16.29 +/- 2.70 0.008% * 0.0582% (0.13 0.02 0.02) = 0.000% QD2 LEU 9 - HN GLU- 18 15.54 +/- 2.71 0.007% * 0.0536% (0.12 0.02 0.02) = 0.000% HG2 PRO 59 - HN GLU- 10 25.31 +/- 4.51 0.001% * 0.3775% (0.87 0.02 0.02) = 0.000% QD2 LEU 9 - HN GLU- 107 18.76 +/- 6.30 0.015% * 0.0120% (0.03 0.02 0.02) = 0.000% HG LEU 67 - HN GLU- 107 20.77 +/- 2.88 0.002% * 0.0777% (0.18 0.02 0.02) = 0.000% QG1 VAL 62 - HN GLU- 10 20.52 +/- 3.53 0.003% * 0.0582% (0.13 0.02 0.02) = 0.000% QG1 VAL 62 - HN GLU- 107 18.20 +/- 4.46 0.013% * 0.0120% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN GLU- 18 43.18 +/- 9.60 0.000% * 0.0867% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN GLU- 107 34.83 +/- 5.31 0.000% * 0.0194% (0.04 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 207 (4.69, 8.97, 124.53 ppm): 16 chemical-shift based assignments, quality = 0.983, support = 3.51, residual support = 71.1: * O HA GLN 16 - HN LEU 17 3.33 +/- 0.28 86.160% * 79.6419% (1.00 3.49 71.67) = 98.045% kept HD3 PRO 52 - HN LEU 17 5.60 +/- 1.28 7.406% * 17.7619% (0.18 4.30 42.31) = 1.879% kept HD3 PRO 52 - HN THR 96 6.65 +/- 1.56 5.406% * 0.9674% (0.02 1.99 3.10) = 0.075% HA GLN 16 - HN THR 96 8.86 +/- 2.39 0.745% * 0.0537% (0.12 0.02 0.02) = 0.001% HA2 GLY 30 - HN LEU 17 12.31 +/- 2.06 0.071% * 0.0902% (0.20 0.02 0.02) = 0.000% HA TYR 83 - HN LEU 17 14.92 +/- 2.91 0.019% * 0.2766% (0.61 0.02 0.02) = 0.000% HA THR 61 - HN LEU 17 17.26 +/- 2.87 0.010% * 0.4519% (0.99 0.02 0.02) = 0.000% HA TYR 83 - HN THR 96 13.90 +/- 3.51 0.120% * 0.0326% (0.07 0.02 0.02) = 0.000% HA2 GLY 30 - HN THR 96 16.06 +/- 4.64 0.052% * 0.0106% (0.02 0.02 0.02) = 0.000% HA ASP- 36 - HN LEU 17 20.76 +/- 3.09 0.004% * 0.0799% (0.17 0.02 0.02) = 0.000% HA THR 61 - HN THR 96 17.78 +/- 2.82 0.005% * 0.0533% (0.12 0.02 0.02) = 0.000% HA ASN 119 - HN LEU 17 38.98 +/- 8.58 0.000% * 0.4400% (0.96 0.02 0.02) = 0.000% HA ASP- 36 - HN THR 96 22.00 +/- 4.98 0.003% * 0.0094% (0.02 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 17 41.39 +/- 9.38 0.000% * 0.0704% (0.15 0.02 0.02) = 0.000% HA ASN 119 - HN THR 96 41.38 +/- 7.40 0.000% * 0.0519% (0.11 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 96 43.56 +/- 8.31 0.000% * 0.0083% (0.02 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 208 (1.72, 8.97, 124.53 ppm): 8 chemical-shift based assignments, quality = 0.993, support = 5.05, residual support = 71.2: * HB2 GLN 16 - HN LEU 17 2.79 +/- 1.00 86.719% * 84.2180% (1.00 5.08 71.67) = 99.399% kept HD3 PRO 52 - HN LEU 17 5.60 +/- 1.28 2.808% * 14.4120% (0.20 4.30 42.31) = 0.551% HD3 PRO 52 - HN THR 96 6.65 +/- 1.56 4.192% * 0.7849% (0.02 1.99 3.10) = 0.045% HB3 GLU- 50 - HN LEU 17 8.24 +/- 2.58 1.054% * 0.1745% (0.53 0.02 0.02) = 0.003% HB ILE 48 - HN LEU 17 11.69 +/- 2.58 0.303% * 0.3138% (0.94 0.02 0.02) = 0.001% HB3 GLU- 50 - HN THR 96 9.20 +/- 3.28 4.314% * 0.0206% (0.06 0.02 0.02) = 0.001% HB2 GLN 16 - HN THR 96 8.16 +/- 1.96 0.560% * 0.0391% (0.12 0.02 0.02) = 0.000% HB ILE 48 - HN THR 96 12.87 +/- 2.50 0.051% * 0.0370% (0.11 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.07 A, kept. Peak 209 (8.96, 8.97, 124.53 ppm): 2 diagonal assignments: * HN LEU 17 - HN LEU 17 (0.94) kept HN THR 96 - HN THR 96 (0.06) kept Peak 210 (4.55, 8.97, 124.53 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 4.7, residual support = 39.6: * O HA LEU 17 - HN LEU 17 2.87 +/- 0.04 84.871% * 79.9683% (1.00 4.71 39.54) = 98.959% kept HD3 PRO 52 - HN LEU 17 5.60 +/- 1.28 3.843% * 17.9407% (0.25 4.30 42.31) = 1.005% kept HD3 PRO 52 - HN THR 96 6.65 +/- 1.56 2.338% * 0.9771% (0.03 1.99 3.10) = 0.033% HA VAL 73 - HN THR 96 7.73 +/- 2.87 6.683% * 0.0082% (0.02 0.02 0.02) = 0.001% HA VAL 73 - HN LEU 17 7.74 +/- 1.60 0.727% * 0.0696% (0.20 0.02 6.62) = 0.001% HA LEU 17 - HN THR 96 7.82 +/- 2.38 1.053% * 0.0400% (0.12 0.02 0.02) = 0.001% HA GLU- 10 - HN LEU 17 12.77 +/- 2.16 0.038% * 0.2948% (0.87 0.02 0.02) = 0.000% HA LYS+ 72 - HN LEU 17 10.15 +/- 1.55 0.099% * 0.1049% (0.31 0.02 0.02) = 0.000% HA LYS+ 72 - HN THR 96 9.68 +/- 2.96 0.232% * 0.0124% (0.04 0.02 0.02) = 0.000% HA THR 79 - HN THR 96 14.83 +/- 3.91 0.053% * 0.0400% (0.12 0.02 0.02) = 0.000% HA THR 79 - HN LEU 17 15.46 +/- 2.32 0.006% * 0.3391% (1.00 0.02 0.02) = 0.000% HA LYS+ 78 - HN LEU 17 15.43 +/- 3.22 0.009% * 0.1523% (0.45 0.02 0.02) = 0.000% HA GLU- 10 - HN THR 96 15.40 +/- 3.84 0.034% * 0.0347% (0.10 0.02 0.02) = 0.000% HA LYS+ 78 - HN THR 96 15.59 +/- 3.58 0.015% * 0.0180% (0.05 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 211 (1.89, 8.97, 124.53 ppm): 20 chemical-shift based assignments, quality = 0.961, support = 3.71, residual support = 70.0: * HB3 GLN 16 - HN LEU 17 3.75 +/- 0.55 74.715% * 72.2097% (1.00 3.69 71.67) = 94.757% kept HD3 PRO 52 - HN LEU 17 5.60 +/- 1.28 11.837% * 24.1885% (0.29 4.30 42.31) = 5.029% kept HD3 PRO 52 - HN THR 96 6.65 +/- 1.56 8.894% * 1.3174% (0.03 1.99 3.10) = 0.206% HB3 GLN 102 - HN LEU 17 10.51 +/- 3.13 1.813% * 0.1609% (0.41 0.02 0.02) = 0.005% HB2 GLU- 10 - HN LEU 17 13.15 +/- 2.61 0.190% * 0.3778% (0.96 0.02 0.02) = 0.001% HB3 GLN 16 - HN THR 96 8.89 +/- 2.12 1.217% * 0.0461% (0.12 0.02 0.02) = 0.001% HB3 GLU- 54 - HN LEU 17 10.74 +/- 1.92 0.271% * 0.1755% (0.45 0.02 0.02) = 0.001% HB2 GLU- 10 - HN THR 96 15.83 +/- 4.16 0.488% * 0.0445% (0.11 0.02 0.02) = 0.000% HB3 GLU- 54 - HN THR 96 11.41 +/- 2.84 0.362% * 0.0207% (0.05 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN THR 96 15.39 +/- 4.27 0.161% * 0.0353% (0.09 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN LEU 17 17.13 +/- 2.23 0.011% * 0.2991% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LEU 17 18.92 +/- 2.73 0.010% * 0.0976% (0.25 0.02 0.02) = 0.000% HB3 GLN 102 - HN THR 96 15.22 +/- 1.62 0.024% * 0.0190% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN THR 96 19.17 +/- 2.38 0.006% * 0.0115% (0.03 0.02 0.02) = 0.000% HB3 MET 118 - HN LEU 17 36.77 +/- 8.27 0.000% * 0.2374% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN LEU 17 41.96 +/- 9.80 0.000% * 0.3270% (0.83 0.02 0.02) = 0.000% HB3 CYS 123 - HN LEU 17 48.46 +/-11.10 0.000% * 0.3270% (0.83 0.02 0.02) = 0.000% HB3 MET 118 - HN THR 96 39.01 +/- 7.44 0.000% * 0.0280% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN THR 96 44.14 +/- 8.46 0.000% * 0.0385% (0.10 0.02 0.02) = 0.000% HB3 CYS 123 - HN THR 96 50.59 +/-10.14 0.000% * 0.0385% (0.10 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.01 A, kept. Peak 212 (1.34, 8.97, 124.53 ppm): 16 chemical-shift based assignments, quality = 0.99, support = 5.36, residual support = 39.0: * O HB2 LEU 17 - HN LEU 17 3.12 +/- 0.46 73.542% * 73.6649% (1.00 5.41 39.54) = 97.797% kept HG LEU 74 - HN LEU 17 5.63 +/- 0.85 4.787% * 25.1634% (0.59 3.14 16.32) = 2.174% kept HG3 LYS+ 20 - HN LEU 17 10.51 +/- 2.29 2.190% * 0.2442% (0.90 0.02 0.02) = 0.010% HG13 ILE 19 - HN LEU 17 8.46 +/- 2.02 2.057% * 0.1761% (0.65 0.02 0.91) = 0.007% QB ALA 103 - HN LEU 17 6.93 +/- 2.35 6.918% * 0.0477% (0.17 0.02 0.32) = 0.006% HB2 LEU 17 - HN THR 96 8.09 +/- 2.37 3.949% * 0.0321% (0.12 0.02 0.02) = 0.002% QB ALA 11 - HN LEU 17 9.16 +/- 1.72 0.312% * 0.2575% (0.94 0.02 0.02) = 0.001% HG13 ILE 19 - HN THR 96 11.13 +/- 4.83 2.906% * 0.0208% (0.08 0.02 0.12) = 0.001% HG LEU 74 - HN THR 96 6.70 +/- 1.61 2.797% * 0.0189% (0.07 0.02 0.02) = 0.001% QB ALA 91 - HN LEU 17 11.91 +/- 2.20 0.053% * 0.1119% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN THR 96 14.79 +/- 4.65 0.188% * 0.0288% (0.11 0.02 0.02) = 0.000% QB ALA 11 - HN THR 96 11.68 +/- 2.20 0.060% * 0.0304% (0.11 0.02 0.02) = 0.000% QB ALA 91 - HN THR 96 10.14 +/- 1.30 0.116% * 0.0132% (0.05 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN LEU 17 16.99 +/- 2.10 0.005% * 0.1651% (0.61 0.02 0.02) = 0.000% QB ALA 103 - HN THR 96 10.35 +/- 1.77 0.119% * 0.0056% (0.02 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN THR 96 20.75 +/- 4.26 0.003% * 0.0195% (0.07 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 213 (0.90, 8.97, 124.53 ppm): 34 chemical-shift based assignments, quality = 0.562, support = 2.68, residual support = 14.0: HG LEU 74 - HN LEU 17 5.63 +/- 0.85 20.055% * 62.7855% (0.55 3.14 16.32) = 81.918% kept HG13 ILE 68 - HN LEU 17 7.80 +/- 1.94 7.482% * 18.4996% (0.90 0.57 0.64) = 9.005% kept QG2 VAL 73 - HN LEU 17 6.41 +/- 1.72 14.038% * 8.7638% (0.34 0.71 6.62) = 8.004% kept QG1 VAL 47 - HN LEU 17 11.27 +/- 3.44 3.446% * 2.9817% (0.98 0.08 0.02) = 0.668% QG2 VAL 105 - HN LEU 17 11.19 +/- 2.80 2.092% * 0.7152% (0.99 0.02 0.02) = 0.097% QG2 VAL 99 - HN LEU 17 8.18 +/- 1.61 5.397% * 0.2227% (0.31 0.02 1.86) = 0.078% HG LEU 74 - HN THR 96 6.70 +/- 1.61 15.298% * 0.0472% (0.07 0.02 0.02) = 0.047% QD1 ILE 100 - HN LEU 17 10.22 +/- 2.21 1.437% * 0.4033% (0.56 0.02 0.02) = 0.038% QD1 LEU 67 - HN LEU 17 11.08 +/- 2.19 0.730% * 0.6826% (0.94 0.02 0.02) = 0.032% HG13 ILE 68 - HN THR 96 8.26 +/- 2.32 6.292% * 0.0763% (0.11 0.02 0.02) = 0.031% QG2 VAL 73 - HN THR 96 7.56 +/- 2.65 15.189% * 0.0290% (0.04 0.02 0.02) = 0.029% QG2 VAL 47 - HN LEU 17 11.83 +/- 2.96 0.611% * 0.3797% (0.53 0.02 0.02) = 0.015% QD1 LEU 67 - HN THR 96 10.81 +/- 2.09 1.523% * 0.0804% (0.11 0.02 0.02) = 0.008% QG1 VAL 80 - HN LEU 17 12.92 +/- 2.05 0.138% * 0.6259% (0.87 0.02 0.02) = 0.006% QG2 VAL 99 - HN THR 96 7.88 +/- 1.17 3.257% * 0.0262% (0.04 0.02 0.02) = 0.006% HG2 LYS+ 78 - HN THR 96 15.77 +/- 3.86 0.913% * 0.0763% (0.11 0.02 0.02) = 0.005% QG1 VAL 80 - HN THR 96 11.85 +/- 3.76 0.867% * 0.0738% (0.10 0.02 0.02) = 0.004% HG2 LYS+ 78 - HN LEU 17 16.03 +/- 3.52 0.070% * 0.6472% (0.90 0.02 0.02) = 0.003% QG1 VAL 47 - HN THR 96 12.71 +/- 3.19 0.446% * 0.0834% (0.12 0.02 0.02) = 0.002% QG2 VAL 105 - HN THR 96 13.66 +/- 2.71 0.160% * 0.0843% (0.12 0.02 0.02) = 0.001% QG1 VAL 40 - HN LEU 17 17.34 +/- 3.54 0.038% * 0.3512% (0.49 0.02 0.02) = 0.001% QG2 VAL 47 - HN THR 96 13.08 +/- 2.44 0.235% * 0.0447% (0.06 0.02 0.02) = 0.001% QG2 VAL 87 - HN LEU 17 19.21 +/- 2.93 0.013% * 0.6661% (0.92 0.02 0.02) = 0.001% QG2 VAL 87 - HN THR 96 17.24 +/- 3.19 0.102% * 0.0785% (0.11 0.02 0.02) = 0.001% QD1 ILE 100 - HN THR 96 12.39 +/- 1.30 0.151% * 0.0475% (0.07 0.02 0.02) = 0.000% QG1 VAL 40 - HN THR 96 18.70 +/- 3.28 0.018% * 0.0414% (0.06 0.02 0.02) = 0.000% QG1 VAL 122 - HN LEU 17 39.17 +/- 8.93 0.001% * 0.5240% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN LEU 17 42.74 +/-10.41 0.001% * 0.2461% (0.34 0.02 0.02) = 0.000% QG2 VAL 125 - HN LEU 17 44.25 +/-10.77 0.000% * 0.3797% (0.53 0.02 0.02) = 0.000% QG2 VAL 122 - HN LEU 17 39.00 +/- 8.96 0.001% * 0.1799% (0.25 0.02 0.02) = 0.000% QG1 VAL 122 - HN THR 96 41.12 +/- 8.07 0.000% * 0.0618% (0.09 0.02 0.02) = 0.000% QG2 VAL 125 - HN THR 96 46.03 +/- 9.93 0.000% * 0.0447% (0.06 0.02 0.02) = 0.000% QG2 VAL 122 - HN THR 96 40.95 +/- 8.23 0.000% * 0.0212% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN THR 96 44.96 +/- 9.15 0.000% * 0.0290% (0.04 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 5 structures by 0.38 A, kept. Peak 214 (1.60, 8.97, 124.53 ppm): 26 chemical-shift based assignments, quality = 0.991, support = 5.03, residual support = 39.2: * O HB3 LEU 17 - HN LEU 17 2.82 +/- 0.50 80.095% * 84.7065% (1.00 5.08 39.54) = 99.188% kept HD3 PRO 52 - HN LEU 17 5.60 +/- 1.28 3.517% * 11.2141% (0.16 4.30 42.31) = 0.577% HG12 ILE 101 - HN LEU 17 6.31 +/- 2.41 11.197% * 1.3467% (0.34 0.24 0.55) = 0.220% HD3 PRO 52 - HN THR 96 6.65 +/- 1.56 1.377% * 0.6108% (0.02 1.99 3.10) = 0.012% HB3 LEU 17 - HN THR 96 7.95 +/- 2.61 2.650% * 0.0393% (0.12 0.02 0.02) = 0.002% HG3 LYS+ 78 - HN THR 96 16.04 +/- 4.28 0.651% * 0.0254% (0.08 0.02 0.02) = 0.000% HB ILE 100 - HN LEU 17 11.26 +/- 2.28 0.055% * 0.1253% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LEU 17 13.88 +/- 2.76 0.012% * 0.3271% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LEU 17 16.21 +/- 3.68 0.014% * 0.2159% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LEU 17 13.89 +/- 2.90 0.014% * 0.1890% (0.57 0.02 0.02) = 0.000% HG12 ILE 101 - HN THR 96 9.23 +/- 1.71 0.159% * 0.0134% (0.04 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 17 13.09 +/- 2.30 0.017% * 0.1138% (0.34 0.02 0.02) = 0.000% HB2 PRO 31 - HN THR 96 17.61 +/- 5.31 0.146% * 0.0078% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LEU 17 20.81 +/- 5.46 0.003% * 0.3221% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN THR 96 16.63 +/- 5.07 0.033% * 0.0223% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN THR 96 16.75 +/- 5.08 0.017% * 0.0386% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LEU 17 20.99 +/- 5.17 0.002% * 0.3157% (0.94 0.02 0.02) = 0.000% HB2 PRO 31 - HN LEU 17 14.87 +/- 2.89 0.008% * 0.0660% (0.20 0.02 0.02) = 0.000% HB2 LEU 67 - HN THR 96 12.83 +/- 2.20 0.019% * 0.0134% (0.04 0.02 0.02) = 0.000% HB ILE 100 - HN THR 96 13.25 +/- 1.33 0.011% * 0.0148% (0.04 0.02 0.02) = 0.000% HG LEU 23 - HN LEU 17 18.67 +/- 1.65 0.002% * 0.0928% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN THR 96 23.19 +/- 4.23 0.001% * 0.0380% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN THR 96 23.41 +/- 3.86 0.001% * 0.0372% (0.11 0.02 0.02) = 0.000% HG LEU 23 - HN THR 96 21.54 +/- 4.81 0.002% * 0.0109% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN LEU 17 42.64 +/-10.14 0.000% * 0.0832% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN THR 96 44.74 +/- 9.01 0.000% * 0.0098% (0.03 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 215 (0.93, 8.58, 124.50 ppm): 18 chemical-shift based assignments, quality = 0.829, support = 3.73, residual support = 14.8: * QG2 VAL 73 - HN VAL 73 3.07 +/- 0.68 70.617% * 46.1206% (0.83 3.82 15.11) = 93.542% kept QD1 LEU 17 - HN VAL 73 5.01 +/- 0.77 6.167% * 19.7433% (0.94 1.45 6.62) = 3.497% kept HG LEU 74 - HN VAL 73 6.03 +/- 1.00 3.110% * 32.1409% (0.64 3.46 16.49) = 2.871% kept QG1 VAL 105 - HN VAL 73 8.59 +/- 3.08 4.839% * 0.2667% (0.92 0.02 0.15) = 0.037% HG12 ILE 68 - HN VAL 73 6.14 +/- 1.79 5.763% * 0.1520% (0.52 0.02 0.02) = 0.025% HG13 ILE 68 - HN VAL 73 6.23 +/- 1.81 6.243% * 0.0803% (0.28 0.02 0.02) = 0.014% QG2 VAL 99 - HN VAL 73 11.07 +/- 3.20 1.480% * 0.2506% (0.86 0.02 0.02) = 0.011% QG2 VAL 105 - HN VAL 73 9.57 +/- 2.89 1.503% * 0.0446% (0.15 0.02 0.15) = 0.002% HG2 LYS+ 78 - HN VAL 73 11.18 +/- 2.87 0.090% * 0.0803% (0.28 0.02 0.02) = 0.000% QG2 VAL 62 - HN VAL 73 13.95 +/- 2.63 0.024% * 0.1752% (0.60 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 73 11.26 +/- 1.57 0.065% * 0.0643% (0.22 0.02 0.02) = 0.000% QD1 ILE 100 - HN VAL 73 12.34 +/- 2.51 0.056% * 0.0598% (0.21 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 73 13.86 +/- 2.35 0.025% * 0.0506% (0.17 0.02 0.02) = 0.000% QG2 ILE 29 - HN VAL 73 16.22 +/- 1.99 0.007% * 0.1520% (0.52 0.02 0.02) = 0.000% HG12 ILE 29 - HN VAL 73 19.64 +/- 2.75 0.003% * 0.1869% (0.64 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 73 16.35 +/- 2.91 0.006% * 0.0720% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN VAL 73 20.43 +/- 3.09 0.002% * 0.1188% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN VAL 73 42.78 +/- 8.14 0.000% * 0.2413% (0.83 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.01 A, kept. Peak 216 (4.57, 8.58, 124.50 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 4.8, residual support = 16.2: O HA LYS+ 72 - HN VAL 73 2.26 +/- 0.09 99.479% * 85.4039% (1.00 4.80 16.24) = 99.937% kept HD3 PRO 52 - HN VAL 73 7.73 +/- 1.59 0.382% * 13.9617% (0.23 3.35 23.93) = 0.063% HA THR 79 - HN VAL 73 11.64 +/- 2.25 0.072% * 0.1214% (0.34 0.02 0.02) = 0.000% HA LEU 17 - HN VAL 73 8.37 +/- 1.34 0.065% * 0.1098% (0.31 0.02 6.62) = 0.000% HA LEU 9 - HN VAL 73 19.40 +/- 4.04 0.001% * 0.2301% (0.64 0.02 0.02) = 0.000% HA ASP- 25 - HN VAL 73 25.93 +/- 4.79 0.001% * 0.1732% (0.48 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 73 - HN VAL 73 Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 217 (8.57, 8.58, 124.50 ppm): 1 diagonal assignment: * HN VAL 73 - HN VAL 73 (0.76) kept Peak 218 (1.95, 8.58, 124.50 ppm): 15 chemical-shift based assignments, quality = 0.343, support = 3.16, residual support = 22.6: HD3 PRO 52 - HN VAL 73 7.73 +/- 1.59 13.575% * 86.0157% (0.32 3.35 23.93) = 94.357% kept HB2 GLU- 75 - HN VAL 73 6.76 +/- 2.11 27.035% * 1.5139% (0.94 0.02 0.48) = 3.307% kept HG3 PRO 104 - HN VAL 73 6.86 +/- 3.26 48.305% * 0.3167% (0.20 0.02 1.29) = 1.236% kept HB VAL 13 - HN VAL 73 11.79 +/- 3.94 10.355% * 1.2230% (0.76 0.02 0.02) = 1.023% kept HB3 LYS+ 55 - HN VAL 73 13.14 +/- 3.10 0.352% * 1.6004% (1.00 0.02 0.02) = 0.045% HG3 PRO 31 - HN VAL 73 20.14 +/- 4.41 0.124% * 1.5862% (0.99 0.02 0.02) = 0.016% HG2 PRO 112 - HN VAL 73 23.81 +/- 5.08 0.049% * 1.2815% (0.80 0.02 0.02) = 0.005% HB3 GLU- 109 - HN VAL 73 17.94 +/- 3.49 0.051% * 1.0353% (0.64 0.02 0.02) = 0.004% HB3 GLU- 56 - HN VAL 73 14.69 +/- 2.77 0.120% * 0.3167% (0.20 0.02 0.02) = 0.003% HB ILE 29 - HN VAL 73 19.54 +/- 2.77 0.015% * 0.7175% (0.45 0.02 0.02) = 0.001% HB2 LEU 23 - HN VAL 73 23.21 +/- 3.46 0.012% * 0.3563% (0.22 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 73 30.19 +/- 5.37 0.002% * 1.2815% (0.80 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 73 24.34 +/- 3.23 0.004% * 0.4939% (0.31 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 73 31.80 +/- 5.47 0.001% * 1.1621% (0.72 0.02 0.02) = 0.000% HB VAL 122 - HN VAL 73 46.33 +/- 9.17 0.000% * 1.0993% (0.68 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 6 structures by 0.47 A, kept. Peak 219 (1.82, 8.58, 124.50 ppm): 18 chemical-shift based assignments, quality = 0.892, support = 2.66, residual support = 15.3: * O HB VAL 73 - HN VAL 73 3.13 +/- 0.51 60.309% * 32.5583% (1.00 2.30 15.11) = 72.526% kept HD3 LYS+ 72 - HN VAL 73 5.42 +/- 1.26 11.105% * 43.7503% (0.86 3.56 16.24) = 17.946% kept HB3 LYS+ 72 - HN VAL 73 3.72 +/- 0.51 23.644% * 9.9850% (0.17 4.03 16.24) = 8.720% kept HD3 PRO 52 - HN VAL 73 7.73 +/- 1.59 1.814% * 11.9913% (0.25 3.35 23.93) = 0.803% HB2 PRO 104 - HN VAL 73 7.83 +/- 3.50 3.059% * 0.0437% (0.15 0.02 1.29) = 0.005% HB2 LYS+ 66 - HN VAL 73 13.41 +/- 2.21 0.025% * 0.1378% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN VAL 73 17.20 +/- 4.12 0.020% * 0.0560% (0.20 0.02 0.02) = 0.000% HG3 PRO 112 - HN VAL 73 23.31 +/- 4.75 0.005% * 0.1832% (0.64 0.02 0.02) = 0.000% HB3 PRO 59 - HN VAL 73 18.86 +/- 2.88 0.004% * 0.1832% (0.64 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 73 19.27 +/- 2.91 0.003% * 0.2365% (0.83 0.02 0.02) = 0.000% HB2 GLU- 109 - HN VAL 73 17.84 +/- 3.45 0.003% * 0.2164% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN VAL 73 18.40 +/- 3.45 0.004% * 0.0874% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN VAL 73 22.51 +/- 3.91 0.001% * 0.0874% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN VAL 73 26.52 +/- 4.66 0.001% * 0.0496% (0.17 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN VAL 73 22.24 +/- 4.70 0.001% * 0.0437% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN VAL 73 36.46 +/- 4.72 0.000% * 0.2775% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN VAL 73 35.04 +/- 4.88 0.000% * 0.0630% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN VAL 73 34.58 +/- 5.16 0.000% * 0.0496% (0.17 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 220 (4.17, 8.58, 124.50 ppm): 6 chemical-shift based assignments, quality = 0.168, support = 4.37, residual support = 15.4: O HA VAL 73 - HN VAL 73 2.90 +/- 0.05 98.472% * 30.0431% (0.16 4.41 15.11) = 96.748% kept HD3 PRO 52 - HN VAL 73 7.73 +/- 1.59 1.451% * 68.5484% (0.47 3.35 23.93) = 3.252% kept HA ASP- 82 - HN VAL 73 11.36 +/- 2.81 0.073% * 0.1705% (0.20 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 73 17.96 +/- 2.58 0.003% * 0.2921% (0.34 0.02 0.02) = 0.000% HA GLU- 64 - HN VAL 73 19.61 +/- 2.71 0.002% * 0.3542% (0.41 0.02 0.02) = 0.000% HA MET 126 - HN VAL 73 55.31 +/- 9.97 0.000% * 0.5917% (0.68 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 221 (1.53, 8.58, 124.50 ppm): 11 chemical-shift based assignments, quality = 0.454, support = 4.11, residual support = 16.2: * HB2 LYS+ 72 - HN VAL 73 4.06 +/- 0.40 46.953% * 39.1993% (0.41 4.35 16.24) = 51.198% kept HG3 LYS+ 72 - HN VAL 73 4.48 +/- 0.91 36.649% * 45.1211% (0.52 3.91 16.24) = 46.000% kept HG LEU 74 - HN VAL 73 6.03 +/- 1.00 7.162% * 12.4518% (0.16 3.46 16.49) = 2.481% kept HG3 PRO 52 - HN VAL 73 7.21 +/- 2.00 8.418% * 1.3323% (0.17 0.35 23.93) = 0.312% QG2 VAL 80 - HN VAL 73 9.62 +/- 2.35 0.750% * 0.4045% (0.92 0.02 0.02) = 0.008% HD3 LYS+ 108 - HN VAL 73 17.97 +/- 4.69 0.038% * 0.2133% (0.48 0.02 0.02) = 0.000% HG LEU 9 - HN VAL 73 20.01 +/- 4.56 0.009% * 0.4372% (0.99 0.02 0.02) = 0.000% HG LEU 43 - HN VAL 73 19.40 +/- 2.33 0.004% * 0.3660% (0.83 0.02 0.02) = 0.000% QG2 THR 24 - HN VAL 73 22.43 +/- 4.18 0.010% * 0.1218% (0.28 0.02 0.02) = 0.000% HB3 LEU 23 - HN VAL 73 24.19 +/- 3.78 0.003% * 0.2658% (0.60 0.02 0.02) = 0.000% HG13 ILE 29 - HN VAL 73 20.15 +/- 2.55 0.004% * 0.0867% (0.20 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 222 (4.72, 8.58, 124.50 ppm): 5 chemical-shift based assignments, quality = 0.167, support = 3.35, residual support = 23.9: HD3 PRO 52 - HN VAL 73 7.73 +/- 1.59 95.693% * 91.6861% (0.17 3.35 23.93) = 99.866% kept HA PRO 31 - HN VAL 73 19.15 +/- 3.24 1.588% * 3.2199% (0.99 0.02 0.02) = 0.058% HA2 GLY 30 - HN VAL 73 17.45 +/- 2.61 1.599% * 3.0731% (0.94 0.02 0.02) = 0.056% HA HIS+ 7 - HN VAL 73 21.23 +/- 4.24 1.084% * 1.5813% (0.48 0.02 0.02) = 0.020% HA MET 118 - HN VAL 73 36.23 +/- 6.13 0.035% * 0.4397% (0.13 0.02 0.02) = 0.000% Distance limit 5.40 A violated in 17 structures by 2.46 A, eliminated. Peak unassigned. Peak 223 (5.99, 8.10, 124.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 224 (10.17, 8.10, 124.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 225 (8.73, 8.74, 124.39 ppm): 1 diagonal assignment: * HN GLU- 56 - HN GLU- 56 (0.87) kept Peak 226 (4.51, 8.74, 124.39 ppm): 9 chemical-shift based assignments, quality = 0.979, support = 3.31, residual support = 14.1: * O HA LYS+ 55 - HN GLU- 56 2.87 +/- 0.59 99.706% * 97.6616% (0.98 3.31 14.06) = 99.999% kept HD3 PRO 52 - HN GLU- 56 9.48 +/- 0.86 0.146% * 0.1594% (0.26 0.02 0.02) = 0.000% HA SER 77 - HN GLU- 56 15.60 +/- 3.43 0.048% * 0.4137% (0.69 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 56 15.95 +/- 3.43 0.054% * 0.2260% (0.37 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 56 12.99 +/- 1.93 0.023% * 0.2220% (0.37 0.02 0.02) = 0.000% HB THR 46 - HN GLU- 56 15.41 +/- 2.54 0.009% * 0.5903% (0.98 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLU- 56 18.42 +/- 3.53 0.013% * 0.2931% (0.49 0.02 0.02) = 0.000% HA GLU- 10 - HN GLU- 56 22.26 +/- 3.35 0.001% * 0.0929% (0.15 0.02 0.02) = 0.000% HA CYS 123 - HN GLU- 56 48.79 +/-12.09 0.000% * 0.3410% (0.57 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 227 (1.96, 8.74, 124.39 ppm): 12 chemical-shift based assignments, quality = 0.606, support = 4.1, residual support = 14.1: * HB3 LYS+ 55 - HN GLU- 56 3.15 +/- 0.77 99.150% * 94.8466% (0.61 4.10 14.06) = 99.996% kept HG3 PRO 104 - HN GLU- 56 12.31 +/- 3.88 0.469% * 0.5544% (0.73 0.02 0.02) = 0.003% HD3 PRO 52 - HN GLU- 56 9.48 +/- 0.86 0.295% * 0.2517% (0.33 0.02 0.02) = 0.001% HB VAL 13 - HN GLU- 56 16.67 +/- 2.65 0.014% * 0.7367% (0.96 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 56 22.78 +/- 4.62 0.013% * 0.7617% (1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HN GLU- 56 14.81 +/- 2.28 0.026% * 0.3138% (0.41 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 56 21.81 +/- 4.22 0.007% * 0.5244% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN GLU- 56 18.67 +/- 3.90 0.018% * 0.1904% (0.25 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 56 26.20 +/- 5.81 0.005% * 0.1904% (0.25 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 56 32.21 +/- 7.70 0.001% * 0.7222% (0.94 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 56 33.67 +/- 8.04 0.001% * 0.1511% (0.20 0.02 0.02) = 0.000% HB VAL 122 - HN GLU- 56 47.33 +/-11.98 0.000% * 0.7567% (0.99 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.02 A, kept. Peak 228 (2.32, 8.74, 124.39 ppm): 9 chemical-shift based assignments, quality = 0.556, support = 1.09, residual support = 3.55: HA1 GLY 58 - HN GLU- 56 4.59 +/- 0.32 95.843% * 88.6468% (0.56 1.09 3.55) = 99.930% kept HD3 PRO 52 - HN GLU- 56 9.48 +/- 0.86 1.716% * 1.6909% (0.58 0.02 0.02) = 0.034% HG3 GLU- 64 - HN GLU- 56 10.98 +/- 2.29 1.740% * 1.3108% (0.45 0.02 0.02) = 0.027% HG3 GLU- 50 - HN GLU- 56 11.84 +/- 1.70 0.561% * 0.8129% (0.28 0.02 0.02) = 0.005% HB2 TYR 83 - HN GLU- 56 17.11 +/- 3.54 0.113% * 2.6990% (0.92 0.02 0.02) = 0.004% HB3 PRO 86 - HN GLU- 56 24.23 +/- 4.05 0.011% * 2.4421% (0.83 0.02 0.02) = 0.000% HB2 PRO 86 - HN GLU- 56 24.63 +/- 4.19 0.011% * 0.5786% (0.20 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN GLU- 56 29.38 +/- 4.53 0.003% * 1.4231% (0.49 0.02 0.02) = 0.000% HB2 CYS 121 - HN GLU- 56 44.59 +/-10.97 0.001% * 0.3957% (0.14 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 2 structures by 0.23 A, kept. Peak 229 (2.11, 8.74, 124.39 ppm): 13 chemical-shift based assignments, quality = 0.961, support = 2.26, residual support = 4.6: * HG3 GLU- 56 - HN GLU- 56 3.95 +/- 0.76 64.839% * 87.5725% (1.00 2.32 4.65) = 95.336% kept HA1 GLY 58 - HN GLU- 56 4.59 +/- 0.32 33.737% * 8.2175% (0.20 1.09 3.55) = 4.655% kept HB VAL 65 - HN GLU- 56 10.30 +/- 2.06 0.558% * 0.5486% (0.73 0.02 0.02) = 0.005% HD3 PRO 52 - HN GLU- 56 9.48 +/- 0.86 0.443% * 0.3220% (0.43 0.02 0.02) = 0.002% HB VAL 47 - HN GLU- 56 12.44 +/- 3.20 0.297% * 0.1884% (0.25 0.02 0.02) = 0.001% HB3 GLU- 75 - HN GLU- 56 14.56 +/- 2.15 0.052% * 0.7268% (0.96 0.02 0.02) = 0.001% HB3 LEU 43 - HN GLU- 56 18.08 +/- 2.98 0.017% * 0.7539% (1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HN GLU- 56 22.35 +/- 4.48 0.029% * 0.1884% (0.25 0.02 0.02) = 0.000% HB2 LEU 43 - HN GLU- 56 17.91 +/- 3.14 0.016% * 0.2577% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN GLU- 56 22.92 +/- 4.60 0.006% * 0.2332% (0.31 0.02 0.02) = 0.000% HB VAL 87 - HN GLU- 56 25.81 +/- 4.60 0.003% * 0.5190% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN GLU- 56 24.06 +/- 4.99 0.004% * 0.1884% (0.25 0.02 0.02) = 0.000% HB VAL 125 - HN GLU- 56 53.32 +/-13.24 0.000% * 0.2836% (0.37 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 230 (4.25, 8.74, 124.39 ppm): 18 chemical-shift based assignments, quality = 0.98, support = 2.49, residual support = 4.58: * O HA GLU- 56 - HN GLU- 56 2.69 +/- 0.20 90.916% * 74.6560% (0.99 2.50 4.65) = 98.535% kept HA GLU- 54 - HN GLU- 56 5.36 +/- 1.19 5.174% * 19.2836% (0.34 1.88 0.02) = 1.449% kept HD3 PRO 59 - HN GLU- 56 6.06 +/- 1.19 2.018% * 0.2702% (0.45 0.02 0.02) = 0.008% HA PRO 52 - HN GLU- 56 6.45 +/- 1.20 1.156% * 0.2702% (0.45 0.02 0.02) = 0.005% HA VAL 65 - HN GLU- 56 8.83 +/- 2.34 0.370% * 0.3171% (0.53 0.02 0.02) = 0.002% HA PRO 59 - HN GLU- 56 7.83 +/- 0.65 0.217% * 0.5035% (0.83 0.02 0.02) = 0.002% HD3 PRO 52 - HN GLU- 56 9.48 +/- 0.86 0.062% * 0.2528% (0.42 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 56 11.72 +/- 2.06 0.032% * 0.1860% (0.31 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 56 14.48 +/- 2.30 0.011% * 0.5229% (0.87 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 56 12.99 +/- 1.93 0.014% * 0.3203% (0.53 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 56 14.71 +/- 2.41 0.007% * 0.5817% (0.96 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 56 16.03 +/- 4.10 0.016% * 0.2478% (0.41 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 56 20.21 +/- 4.26 0.004% * 0.5229% (0.87 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 56 20.10 +/- 3.54 0.001% * 0.3413% (0.57 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 56 29.90 +/- 6.68 0.001% * 0.6014% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 56 20.98 +/- 3.67 0.001% * 0.2702% (0.45 0.02 0.02) = 0.000% HA HIS+ 8 - HN GLU- 56 24.99 +/- 3.95 0.000% * 0.2702% (0.45 0.02 0.02) = 0.000% HA HIS+ 4 - HN GLU- 56 28.05 +/- 3.37 0.000% * 0.5817% (0.96 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 231 (7.81, 8.74, 124.39 ppm): 7 chemical-shift based assignments, quality = 0.989, support = 3.57, residual support = 14.0: * HN LYS+ 55 - HN GLU- 56 3.87 +/- 0.65 97.846% * 93.0192% (0.99 1.00 3.57 14.06) = 99.956% kept T HN LYS+ 63 - HN GLU- 56 9.54 +/- 1.90 1.472% * 2.1611% (0.41 10.00 0.02 0.02) = 0.035% T HE22 GLN 16 - HN GLU- 56 12.42 +/- 1.75 0.172% * 2.5587% (0.49 10.00 0.02 0.02) = 0.005% T HE21 GLN 16 - HN GLU- 56 11.97 +/- 1.48 0.212% * 1.4130% (0.27 10.00 0.02 0.02) = 0.003% HN ALA 93 - HN GLU- 56 14.00 +/- 2.98 0.173% * 0.4714% (0.90 1.00 0.02 0.02) = 0.001% HN THR 46 - HN GLU- 56 14.36 +/- 2.47 0.120% * 0.1793% (0.34 1.00 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 56 23.35 +/- 4.18 0.005% * 0.1973% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 232 (1.31, 8.74, 124.39 ppm): 6 chemical-shift based assignments, quality = 0.735, support = 3.19, residual support = 12.8: * HB2 LYS+ 55 - HN GLU- 56 3.79 +/- 0.76 84.363% * 63.0081% (0.73 3.34 14.06) = 90.780% kept QB ALA 103 - HN GLU- 56 7.98 +/- 3.35 15.077% * 35.7965% (0.83 1.65 0.13) = 9.217% kept HG LEU 74 - HN GLU- 56 10.71 +/- 1.25 0.237% * 0.3610% (0.69 0.02 0.02) = 0.001% QG2 THR 46 - HN GLU- 56 13.05 +/- 2.07 0.153% * 0.4793% (0.92 0.02 0.02) = 0.001% HB3 LEU 74 - HN GLU- 56 11.41 +/- 1.65 0.166% * 0.1949% (0.37 0.02 0.02) = 0.001% HB2 LYS+ 81 - HN GLU- 56 21.78 +/- 3.26 0.004% * 0.1602% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 233 (1.54, 7.73, 124.20 ppm): 42 chemical-shift based assignments, quality = 0.0165, support = 6.38, residual support = 299.0: HG LEU 17 - HE21 GLN 16 3.46 +/- 1.14 25.022% * 16.5837% (0.02 4.88 71.67) = 35.741% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 26.911% * 14.0585% (0.01 8.48 708.91) = 32.586% kept HG LEU 17 - HE22 GLN 16 3.43 +/- 0.97 23.692% * 9.0838% (0.01 7.04 71.67) = 18.537% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 8.184% * 6.7253% (0.01 3.99 101.50) = 4.741% kept HG LEU 43 - HN ALA 42 6.09 +/- 0.93 2.333% * 16.1202% (0.17 0.47 2.25) = 3.239% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 8.486% * 4.2732% (0.00 6.79 708.91) = 3.123% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 4.974% * 4.7256% (0.00 7.39 101.50) = 2.024% kept HB3 LEU 23 - HN ALA 42 20.75 +/- 5.94 0.007% * 3.7455% (0.96 0.02 0.02) = 0.002% HB ILE 19 - HN ALA 42 14.85 +/- 3.06 0.013% * 0.9677% (0.25 0.02 0.02) = 0.001% QG2 THR 24 - HN ALA 42 20.53 +/- 4.52 0.003% * 3.6713% (0.94 0.02 0.02) = 0.001% HG13 ILE 29 - HN ALA 42 17.80 +/- 3.94 0.003% * 3.3665% (0.87 0.02 0.02) = 0.001% QG2 VAL 80 - HE21 GLN 16 11.40 +/- 1.97 0.042% * 0.1679% (0.04 0.02 0.02) = 0.001% HB ILE 19 - HE21 GLN 16 9.71 +/- 1.89 0.105% * 0.0610% (0.02 0.02 0.02) = 0.001% HD3 LYS+ 60 - HN ALA 42 17.25 +/- 4.66 0.004% * 1.3239% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN ALA 42 17.09 +/- 4.41 0.003% * 0.8641% (0.22 0.02 0.02) = 0.000% QG2 VAL 80 - HE22 GLN 16 11.50 +/- 2.03 0.041% * 0.0637% (0.02 0.02 0.02) = 0.000% HB3 LEU 90 - HE22 GLN 16 16.09 +/- 3.20 0.032% * 0.0709% (0.02 0.02 0.02) = 0.000% HB ILE 19 - HE22 GLN 16 9.26 +/- 1.90 0.091% * 0.0231% (0.01 0.02 0.02) = 0.000% HB3 LEU 90 - HE21 GLN 16 15.95 +/- 2.79 0.011% * 0.1868% (0.05 0.02 0.02) = 0.000% HB3 LEU 90 - HN ALA 42 24.64 +/- 5.37 0.001% * 2.9660% (0.76 0.02 0.02) = 0.000% HB3 LEU 9 - HN ALA 42 27.54 +/- 7.60 0.000% * 2.9660% (0.76 0.02 0.02) = 0.000% HG LEU 17 - HN ALA 42 18.81 +/- 3.06 0.001% * 1.0791% (0.28 0.02 0.02) = 0.000% HB3 LEU 9 - HE21 GLN 16 16.87 +/- 2.81 0.004% * 0.1868% (0.05 0.02 0.02) = 0.000% QG2 VAL 80 - HN ALA 42 23.22 +/- 4.20 0.000% * 2.6659% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 42 17.77 +/- 1.74 0.001% * 0.5265% (0.14 0.02 0.02) = 0.000% HG LEU 9 - HN ALA 42 27.57 +/- 7.96 0.000% * 1.5955% (0.41 0.02 0.02) = 0.000% HG13 ILE 29 - HE21 GLN 16 16.82 +/- 2.19 0.002% * 0.2121% (0.05 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 42 19.16 +/- 2.34 0.001% * 0.5353% (0.14 0.02 0.02) = 0.000% HG LEU 9 - HE21 GLN 16 17.48 +/- 2.54 0.004% * 0.1005% (0.03 0.02 0.02) = 0.000% HB3 LEU 9 - HE22 GLN 16 16.29 +/- 2.51 0.004% * 0.0709% (0.02 0.02 0.02) = 0.000% HG LEU 43 - HE21 GLN 16 15.80 +/- 3.09 0.005% * 0.0428% (0.01 0.02 0.02) = 0.000% HG13 ILE 29 - HE22 GLN 16 16.40 +/- 1.92 0.002% * 0.0805% (0.02 0.02 0.02) = 0.000% HG LEU 9 - HE22 GLN 16 16.90 +/- 2.30 0.005% * 0.0381% (0.01 0.02 0.02) = 0.000% QG2 THR 24 - HE21 GLN 16 20.38 +/- 2.52 0.001% * 0.2313% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE21 GLN 16 17.92 +/- 1.73 0.002% * 0.0834% (0.02 0.02 0.02) = 0.000% HB3 LEU 23 - HE21 GLN 16 21.27 +/- 2.21 0.001% * 0.2360% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 60 - HE21 GLN 16 18.23 +/- 1.83 0.001% * 0.0544% (0.01 0.02 0.02) = 0.000% HG LEU 43 - HE22 GLN 16 15.85 +/- 3.29 0.004% * 0.0162% (0.00 0.02 0.02) = 0.000% QG2 THR 24 - HE22 GLN 16 20.03 +/- 2.35 0.001% * 0.0878% (0.02 0.02 0.02) = 0.000% HB3 LEU 23 - HE22 GLN 16 20.83 +/- 2.07 0.001% * 0.0895% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE22 GLN 16 18.34 +/- 1.58 0.001% * 0.0316% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 60 - HE22 GLN 16 18.65 +/- 2.03 0.001% * 0.0207% (0.01 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 234 (7.72, 7.73, 124.20 ppm): 3 diagonal assignments: * HN ALA 42 - HN ALA 42 (0.92) kept HE21 GLN 16 - HE21 GLN 16 (0.03) kept HE22 GLN 16 - HE22 GLN 16 (0.00) kept Peak 235 (3.81, 7.73, 124.20 ppm): 27 chemical-shift based assignments, quality = 0.794, support = 3.04, residual support = 157.3: * HB3 SER 41 - HN ALA 42 3.62 +/- 0.45 40.034% * 71.3153% (1.00 1.60 6.96) = 78.537% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 39.581% * 17.6406% (0.05 8.48 708.91) = 19.207% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 14.978% * 5.3620% (0.02 6.79 708.91) = 2.209% kept HA VAL 13 - HE22 GLN 16 6.18 +/- 0.93 1.759% * 0.4582% (0.01 1.15 1.90) = 0.022% HA GLU- 45 - HN ALA 42 7.31 +/- 0.65 0.580% * 0.8891% (1.00 0.02 2.85) = 0.014% HA LYS+ 44 - HN ALA 42 6.82 +/- 0.32 0.793% * 0.3488% (0.39 0.02 0.02) = 0.008% HA VAL 13 - HE21 GLN 16 6.92 +/- 1.20 1.132% * 0.0211% (0.02 0.02 1.90) = 0.001% HA ILE 48 - HE21 GLN 16 10.22 +/- 2.31 0.580% * 0.0380% (0.04 0.02 0.02) = 0.001% HA ILE 48 - HN ALA 42 12.42 +/- 0.78 0.023% * 0.6033% (0.68 0.02 0.02) = 0.000% HD3 PRO 116 - HN ALA 42 40.54 +/-12.44 0.008% * 0.6471% (0.73 0.02 0.02) = 0.000% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.211% * 0.0144% (0.02 0.02 0.02) = 0.000% HA2 GLY 92 - HE21 GLN 16 11.81 +/- 1.89 0.071% * 0.0295% (0.03 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 42 17.77 +/- 1.74 0.003% * 0.6607% (0.74 0.02 0.02) = 0.000% HA GLU- 45 - HE21 GLN 16 13.28 +/- 2.56 0.031% * 0.0560% (0.06 0.02 0.02) = 0.000% HA2 GLY 92 - HN ALA 42 20.58 +/- 4.55 0.004% * 0.4688% (0.53 0.02 0.02) = 0.000% HD3 PRO 112 - HN ALA 42 34.03 +/-10.35 0.002% * 0.8430% (0.94 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.057% * 0.0220% (0.02 0.02 0.02) = 0.000% HA2 GLY 92 - HE22 GLN 16 11.94 +/- 2.16 0.062% * 0.0112% (0.01 0.02 0.02) = 0.000% HA GLU- 45 - HE22 GLN 16 13.46 +/- 2.44 0.029% * 0.0213% (0.02 0.02 0.02) = 0.000% HA VAL 13 - HN ALA 42 21.55 +/- 3.78 0.002% * 0.3344% (0.37 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.048% * 0.0083% (0.01 0.02 0.02) = 0.000% HB3 SER 41 - HE21 GLN 16 19.21 +/- 3.77 0.004% * 0.0561% (0.06 0.02 0.02) = 0.000% HD3 PRO 112 - HE21 GLN 16 22.99 +/- 4.77 0.002% * 0.0531% (0.06 0.02 0.02) = 0.000% HB3 SER 41 - HE22 GLN 16 19.29 +/- 3.82 0.004% * 0.0213% (0.02 0.02 0.02) = 0.000% HD3 PRO 112 - HE22 GLN 16 22.94 +/- 4.37 0.002% * 0.0202% (0.02 0.02 0.02) = 0.000% HD3 PRO 116 - HE21 GLN 16 31.41 +/- 6.77 0.000% * 0.0408% (0.05 0.02 0.02) = 0.000% HD3 PRO 116 - HE22 GLN 16 31.31 +/- 6.36 0.000% * 0.0155% (0.02 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 236 (4.22, 7.73, 124.20 ppm): 54 chemical-shift based assignments, quality = 0.954, support = 2.44, residual support = 33.2: * O HA ALA 42 - HN ALA 42 2.81 +/- 0.05 63.919% * 77.8720% (1.00 2.18 3.12) = 95.366% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 26.408% * 8.4222% (0.03 8.48 708.91) = 4.261% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 6.915% * 2.5600% (0.01 6.79 708.91) = 0.339% HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.367% * 2.3755% (0.02 3.04 3.84) = 0.017% HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 0.636% * 1.1825% (0.01 3.98 3.84) = 0.014% HA LYS+ 44 - HN ALA 42 6.82 +/- 0.32 0.329% * 0.1321% (0.18 0.02 0.02) = 0.001% HA SER 49 - HN ALA 42 12.14 +/- 2.53 0.030% * 0.5714% (0.80 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 42 12.91 +/- 2.13 0.011% * 0.7073% (0.99 0.02 0.02) = 0.000% HA GLU- 54 - HE22 GLN 16 10.27 +/- 1.90 0.455% * 0.0130% (0.02 0.02 0.02) = 0.000% HB3 HIS+ 14 - HE21 GLN 16 8.89 +/- 1.28 0.127% * 0.0344% (0.05 0.02 3.28) = 0.000% HA GLU- 54 - HE21 GLN 16 9.82 +/- 1.66 0.115% * 0.0344% (0.05 0.02 0.02) = 0.000% HB3 HIS+ 14 - HE22 GLN 16 8.13 +/- 1.16 0.278% * 0.0130% (0.02 0.02 3.28) = 0.000% HA GLU- 12 - HE21 GLN 16 10.63 +/- 1.75 0.063% * 0.0441% (0.06 0.02 0.02) = 0.000% HB3 SER 49 - HE21 GLN 16 10.43 +/- 1.57 0.045% * 0.0446% (0.06 0.02 0.02) = 0.000% HA GLU- 12 - HE22 GLN 16 9.92 +/- 1.46 0.071% * 0.0167% (0.02 0.02 0.02) = 0.000% HA SER 49 - HE21 GLN 16 10.48 +/- 1.58 0.031% * 0.0360% (0.05 0.02 0.02) = 0.000% HA GLU- 54 - HN ALA 42 18.78 +/- 3.14 0.002% * 0.5454% (0.76 0.02 0.02) = 0.000% HA ALA 11 - HN ALA 42 25.08 +/- 5.61 0.001% * 0.6190% (0.87 0.02 0.02) = 0.000% HA GLU- 64 - HN ALA 42 16.67 +/- 3.44 0.005% * 0.1412% (0.20 0.02 0.02) = 0.000% HB3 SER 49 - HE22 GLN 16 10.47 +/- 1.54 0.036% * 0.0169% (0.02 0.02 0.02) = 0.000% HA ALA 11 - HE21 GLN 16 12.21 +/- 1.58 0.015% * 0.0390% (0.05 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 42 17.91 +/- 3.91 0.002% * 0.1984% (0.28 0.02 0.02) = 0.000% HA SER 49 - HE22 GLN 16 10.58 +/- 1.96 0.031% * 0.0137% (0.02 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 42 17.77 +/- 1.74 0.001% * 0.3154% (0.44 0.02 0.02) = 0.000% HA ALA 11 - HE22 GLN 16 11.49 +/- 1.38 0.021% * 0.0148% (0.02 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN ALA 42 22.38 +/- 4.67 0.001% * 0.5454% (0.76 0.02 0.02) = 0.000% HA GLU- 12 - HN ALA 42 24.51 +/- 4.33 0.000% * 0.6995% (0.98 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.023% * 0.0083% (0.01 0.02 0.02) = 0.000% HA HIS+ 8 - HN ALA 42 27.55 +/- 6.79 0.000% * 0.4617% (0.65 0.02 0.02) = 0.000% HA LYS+ 110 - HN ALA 42 32.82 +/- 8.72 0.000% * 0.7121% (1.00 0.02 0.02) = 0.000% HA ASP- 82 - HE21 GLN 16 14.97 +/- 2.69 0.007% * 0.0185% (0.03 0.02 0.02) = 0.000% HA GLU- 109 - HN ALA 42 31.31 +/- 7.99 0.000% * 0.4902% (0.69 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 42 20.93 +/- 2.56 0.000% * 0.2484% (0.35 0.02 0.02) = 0.000% HA ALA 42 - HE21 GLN 16 17.06 +/- 2.80 0.002% * 0.0450% (0.06 0.02 0.02) = 0.000% HA HIS+ 8 - HE21 GLN 16 17.57 +/- 2.84 0.002% * 0.0291% (0.04 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.017% * 0.0032% (0.00 0.02 0.02) = 0.000% HA ASP- 82 - HE22 GLN 16 15.06 +/- 2.79 0.007% * 0.0070% (0.01 0.02 0.02) = 0.000% HA LYS+ 110 - HE21 GLN 16 21.06 +/- 4.17 0.001% * 0.0449% (0.06 0.02 0.02) = 0.000% HA GLU- 109 - HE21 GLN 16 19.17 +/- 3.71 0.002% * 0.0309% (0.04 0.02 0.02) = 0.000% HA ALA 42 - HE22 GLN 16 17.17 +/- 2.73 0.002% * 0.0171% (0.02 0.02 0.02) = 0.000% HA LYS+ 108 - HE21 GLN 16 17.88 +/- 3.30 0.003% * 0.0112% (0.02 0.02 0.02) = 0.000% HA PRO 59 - HE21 GLN 16 16.52 +/- 2.09 0.002% * 0.0125% (0.02 0.02 0.02) = 0.000% HA HIS+ 8 - HE22 GLN 16 17.04 +/- 2.68 0.002% * 0.0110% (0.02 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 42 28.35 +/- 4.30 0.000% * 0.2934% (0.41 0.02 0.02) = 0.000% HA LYS+ 110 - HE22 GLN 16 20.97 +/- 3.81 0.001% * 0.0170% (0.02 0.02 0.02) = 0.000% HA HIS+ 4 - HN ALA 42 30.40 +/- 7.08 0.000% * 0.1101% (0.15 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 42 30.24 +/- 6.28 0.000% * 0.1779% (0.25 0.02 0.02) = 0.000% HA GLU- 109 - HE22 GLN 16 19.11 +/- 3.37 0.001% * 0.0117% (0.02 0.02 0.02) = 0.000% HA PRO 59 - HE22 GLN 16 16.97 +/- 2.42 0.003% * 0.0047% (0.01 0.02 0.02) = 0.000% HA GLU- 64 - HE21 GLN 16 17.57 +/- 1.86 0.001% * 0.0089% (0.01 0.02 0.02) = 0.000% HA LYS+ 108 - HE22 GLN 16 17.96 +/- 2.98 0.002% * 0.0043% (0.01 0.02 0.02) = 0.000% HA HIS+ 4 - HE21 GLN 16 20.63 +/- 2.98 0.001% * 0.0069% (0.01 0.02 0.02) = 0.000% HA GLU- 64 - HE22 GLN 16 18.04 +/- 1.69 0.001% * 0.0034% (0.00 0.02 0.02) = 0.000% HA HIS+ 4 - HE22 GLN 16 20.10 +/- 2.84 0.001% * 0.0026% (0.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 237 (8.16, 7.73, 124.20 ppm): 15 chemical-shift based assignments, quality = 0.997, support = 2.2, residual support = 6.96: * T HN SER 41 - HN ALA 42 2.33 +/- 0.05 99.899% * 99.6732% (1.00 10.00 2.20 6.96) = 100.000% kept T HN SER 77 - HE21 GLN 16 10.35 +/- 2.07 0.042% * 0.0407% (0.04 10.00 0.02 0.02) = 0.000% T HN SER 77 - HE22 GLN 16 10.55 +/- 2.17 0.032% * 0.0154% (0.02 10.00 0.02 0.02) = 0.000% HN ALA 33 - HN ALA 42 11.43 +/- 2.37 0.019% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% T HN SER 41 - HE21 GLN 16 19.73 +/- 3.25 0.001% * 0.0628% (0.06 10.00 0.02 0.02) = 0.000% HN LYS+ 120 - HN ALA 42 48.85 +/-15.25 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN ALA 42 46.59 +/-14.30 0.001% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% T HN SER 41 - HE22 GLN 16 19.79 +/- 3.31 0.001% * 0.0238% (0.02 10.00 0.02 0.02) = 0.000% HN SER 77 - HN ALA 42 25.13 +/- 3.94 0.000% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HN ALA 33 - HE21 GLN 16 16.54 +/- 2.94 0.002% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HN ALA 33 - HE22 GLN 16 16.24 +/- 3.14 0.003% * 0.0004% (0.00 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HE21 GLN 16 41.24 +/- 9.05 0.000% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HN ASN 119 - HE21 GLN 16 38.53 +/- 8.58 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HE22 GLN 16 41.16 +/- 8.74 0.000% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HN ASN 119 - HE22 GLN 16 38.46 +/- 8.21 0.000% * 0.0007% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.38, 7.73, 124.20 ppm): 36 chemical-shift based assignments, quality = 0.616, support = 2.01, residual support = 2.75: QG2 THR 39 - HN ALA 42 3.20 +/- 1.07 22.686% * 68.2120% (0.94 2.00 2.44) = 50.971% kept * O QB ALA 42 - HN ALA 42 2.10 +/- 0.08 71.797% * 20.4890% (0.28 2.04 3.12) = 48.455% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 2.478% * 4.2592% (0.03 3.99 101.50) = 0.348% HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 2.254% * 2.9928% (0.01 7.39 101.50) = 0.222% QG2 THR 38 - HN ALA 42 5.99 +/- 1.16 0.600% * 0.1605% (0.22 0.02 0.02) = 0.003% QB ALA 37 - HN ALA 42 7.24 +/- 1.04 0.059% * 0.1605% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN ALA 42 49.09 +/-15.60 0.001% * 0.6959% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN ALA 42 17.30 +/- 3.75 0.001% * 0.7068% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE21 GLN 16 11.29 +/- 1.49 0.007% * 0.0445% (0.06 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 42 14.45 +/- 3.32 0.003% * 0.1263% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 42 17.57 +/- 3.59 0.001% * 0.5511% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 42 18.23 +/- 3.62 0.000% * 0.5511% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE22 GLN 16 10.82 +/- 1.50 0.012% * 0.0169% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 20 - HE21 GLN 16 11.74 +/- 2.58 0.006% * 0.0347% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 20 - HE21 GLN 16 11.21 +/- 1.82 0.005% * 0.0347% (0.05 0.02 0.02) = 0.000% HG13 ILE 19 - HE21 GLN 16 9.68 +/- 2.05 0.022% * 0.0080% (0.01 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 42 18.02 +/- 4.05 0.001% * 0.2460% (0.34 0.02 0.02) = 0.000% HG13 ILE 19 - HE22 GLN 16 9.33 +/- 2.01 0.039% * 0.0030% (0.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HE22 GLN 16 10.72 +/- 1.72 0.007% * 0.0132% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 20 - HE22 GLN 16 11.25 +/- 2.28 0.007% * 0.0132% (0.02 0.02 0.02) = 0.000% QB ALA 91 - HE21 GLN 16 11.24 +/- 1.69 0.005% * 0.0155% (0.02 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 42 19.16 +/- 2.34 0.000% * 0.3390% (0.47 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 42 21.37 +/- 5.14 0.000% * 0.1427% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HE22 GLN 16 11.34 +/- 1.79 0.005% * 0.0059% (0.01 0.02 0.02) = 0.000% QG2 THR 39 - HE21 GLN 16 18.04 +/- 2.47 0.000% * 0.0430% (0.06 0.02 0.02) = 0.000% QB ALA 42 - HE21 GLN 16 15.35 +/- 2.09 0.001% * 0.0126% (0.02 0.02 0.02) = 0.000% QG2 THR 38 - HE21 GLN 16 17.21 +/- 2.30 0.000% * 0.0101% (0.01 0.02 0.02) = 0.000% QG2 THR 39 - HE22 GLN 16 18.10 +/- 2.41 0.000% * 0.0163% (0.02 0.02 0.02) = 0.000% QB ALA 42 - HE22 GLN 16 15.39 +/- 2.06 0.001% * 0.0048% (0.01 0.02 0.02) = 0.000% QB ALA 37 - HE21 GLN 16 18.68 +/- 3.49 0.000% * 0.0101% (0.01 0.02 0.02) = 0.000% QG2 THR 38 - HE22 GLN 16 17.09 +/- 2.44 0.001% * 0.0038% (0.01 0.02 0.02) = 0.000% HG3 ARG+ 22 - HE21 GLN 16 18.58 +/- 1.93 0.000% * 0.0090% (0.01 0.02 0.02) = 0.000% QB ALA 37 - HE22 GLN 16 18.61 +/- 3.25 0.000% * 0.0038% (0.01 0.02 0.02) = 0.000% HG3 ARG+ 22 - HE22 GLN 16 18.10 +/- 1.91 0.000% * 0.0034% (0.00 0.02 0.02) = 0.000% HB2 LYS+ 120 - HE21 GLN 16 41.68 +/- 9.61 0.000% * 0.0438% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 120 - HE22 GLN 16 41.62 +/- 9.26 0.000% * 0.0166% (0.02 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 239 (7.98, 7.73, 124.20 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.02) kept Reference assignment not found: HN LEU 43 - HN ALA 42 Peak 240 (8.58, 7.73, 124.20 ppm): 12 chemical-shift based assignments, quality = 0.996, support = 0.73, residual support = 2.44: T HN THR 39 - HN ALA 42 4.25 +/- 0.87 88.478% * 97.7592% (1.00 10.00 0.73 2.44) = 99.933% kept HN VAL 73 - HE22 GLN 16 8.58 +/- 1.57 4.396% * 1.2960% (0.02 1.00 4.12 3.84) = 0.066% HN VAL 73 - HE21 GLN 16 8.52 +/- 1.48 4.531% * 0.0166% (0.06 1.00 0.02 3.84) = 0.001% HN LYS+ 20 - HN ALA 42 16.23 +/- 3.31 0.081% * 0.1305% (0.49 1.00 0.02 0.02) = 0.000% HN LYS+ 20 - HE21 GLN 16 10.54 +/- 1.27 1.133% * 0.0082% (0.03 1.00 0.02 0.02) = 0.000% HN LYS+ 20 - HE22 GLN 16 10.07 +/- 1.08 1.181% * 0.0031% (0.01 1.00 0.02 0.02) = 0.000% T HN THR 39 - HE21 GLN 16 20.55 +/- 2.81 0.011% * 0.1686% (0.06 10.00 0.02 0.02) = 0.000% HN VAL 73 - HN ALA 42 22.11 +/- 3.16 0.007% * 0.2629% (0.98 1.00 0.02 0.02) = 0.000% HN VAL 80 - HE21 GLN 16 14.74 +/- 1.35 0.081% * 0.0169% (0.06 1.00 0.02 0.02) = 0.000% T HN THR 39 - HE22 GLN 16 20.51 +/- 3.04 0.011% * 0.0640% (0.02 10.00 0.02 0.02) = 0.000% HN VAL 80 - HN ALA 42 29.14 +/- 4.36 0.003% * 0.2676% (1.00 1.00 0.02 0.02) = 0.000% HN VAL 80 - HE22 GLN 16 14.85 +/- 1.61 0.087% * 0.0064% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.05 A, kept. Peak 241 (8.45, 8.47, 124.23 ppm): 2 diagonal assignments: * HN GLU- 107 - HN GLU- 107 (0.80) kept HN GLU- 18 - HN GLU- 18 (0.07) kept Peak 242 (4.29, 8.47, 124.23 ppm): 42 chemical-shift based assignments, quality = 0.918, support = 3.26, residual support = 9.62: * O HA THR 106 - HN GLU- 107 2.20 +/- 0.06 98.298% * 80.4743% (0.92 3.26 9.63) = 99.955% kept HD3 PRO 52 - HN GLU- 18 6.16 +/- 0.80 0.265% * 12.7957% (0.15 3.22 1.33) = 0.043% HA PRO 52 - HN GLU- 18 8.41 +/- 1.79 0.970% * 0.0981% (0.18 0.02 1.33) = 0.001% HA LEU 90 - HN GLU- 107 21.47 +/- 6.06 0.110% * 0.5337% (0.99 0.02 0.02) = 0.001% HA PRO 104 - HN GLU- 18 10.96 +/- 3.68 0.100% * 0.1540% (0.29 0.02 0.02) = 0.000% HA PRO 104 - HN GLU- 107 8.43 +/- 0.50 0.033% * 0.4088% (0.76 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 18 8.30 +/- 1.76 0.076% * 0.1514% (0.28 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 107 22.14 +/- 7.10 0.013% * 0.2398% (0.45 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 107 13.56 +/- 3.32 0.006% * 0.4019% (0.75 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 107 19.26 +/- 4.96 0.009% * 0.2604% (0.48 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 107 20.48 +/- 5.92 0.006% * 0.2604% (0.48 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 18 10.01 +/- 2.29 0.050% * 0.0311% (0.06 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 18 14.44 +/- 3.54 0.008% * 0.1860% (0.35 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 13.10 +/- 3.67 0.013% * 0.0825% (0.15 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 18 16.49 +/- 2.94 0.004% * 0.2011% (0.37 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 18 14.00 +/- 2.67 0.006% * 0.1060% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 107 20.71 +/- 4.45 0.002% * 0.2814% (0.52 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 10 23.50 +/- 5.97 0.002% * 0.2461% (0.46 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 107 15.17 +/- 2.22 0.002% * 0.2604% (0.48 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 18 12.38 +/- 1.36 0.004% * 0.0903% (0.17 0.02 0.02) = 0.000% HA PRO 112 - HN GLU- 107 13.72 +/- 2.27 0.003% * 0.1191% (0.22 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 10 20.34 +/- 5.83 0.001% * 0.2277% (0.42 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 107 18.42 +/- 5.32 0.002% * 0.2008% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 107 14.61 +/- 1.38 0.001% * 0.2111% (0.39 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 18 16.51 +/- 3.51 0.003% * 0.0756% (0.14 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 10 21.96 +/- 5.49 0.002% * 0.1298% (0.24 0.02 0.02) = 0.000% HA PRO 112 - HN GLU- 10 25.68 +/-10.12 0.003% * 0.0549% (0.10 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 18 15.32 +/- 3.19 0.002% * 0.0981% (0.18 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 10 17.82 +/- 3.17 0.001% * 0.1853% (0.34 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 107 22.28 +/- 4.61 0.000% * 0.2199% (0.41 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 18 15.58 +/- 2.18 0.001% * 0.0828% (0.15 0.02 0.02) = 0.000% HA PRO 104 - HN GLU- 10 20.21 +/- 3.53 0.000% * 0.1885% (0.35 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 10 24.53 +/- 5.82 0.001% * 0.1201% (0.22 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 10 20.46 +/- 4.34 0.001% * 0.1106% (0.21 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 18 18.42 +/- 3.17 0.001% * 0.0981% (0.18 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 10 17.27 +/- 2.06 0.001% * 0.0974% (0.18 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 10 18.01 +/- 4.22 0.001% * 0.0381% (0.07 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 10 19.07 +/- 2.85 0.000% * 0.1201% (0.22 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 10 22.49 +/- 5.44 0.000% * 0.0926% (0.17 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 10 24.47 +/- 3.81 0.000% * 0.1201% (0.22 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 10 25.52 +/- 4.20 0.000% * 0.1014% (0.19 0.02 0.02) = 0.000% HA PRO 112 - HN GLU- 18 25.00 +/- 5.05 0.000% * 0.0449% (0.08 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.88, 8.47, 124.23 ppm): 30 chemical-shift based assignments, quality = 0.457, support = 2.39, residual support = 3.96: * O HB2 GLU- 10 - HN GLU- 10 2.77 +/- 0.53 95.905% * 66.6749% (0.46 2.40 3.98) = 99.579% kept HD3 PRO 52 - HN GLU- 18 6.16 +/- 0.80 1.252% * 20.8068% (0.11 3.22 1.33) = 0.406% HB3 GLN 16 - HN GLU- 18 6.81 +/- 0.56 0.982% * 0.4375% (0.36 0.02 7.50) = 0.007% HB3 GLN 102 - HN GLU- 107 9.29 +/- 3.63 1.115% * 0.3346% (0.28 0.02 0.02) = 0.006% HB3 GLN 102 - HN GLU- 18 11.82 +/- 3.45 0.520% * 0.1260% (0.10 0.02 0.02) = 0.001% HB3 GLU- 54 - HN GLU- 18 11.14 +/- 2.27 0.105% * 0.1399% (0.12 0.02 0.02) = 0.000% HB3 GLN 16 - HN GLU- 10 12.64 +/- 2.50 0.026% * 0.5356% (0.44 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 107 20.55 +/- 6.27 0.009% * 1.2034% (1.00 0.02 0.02) = 0.000% HB3 GLN 16 - HN GLU- 107 15.43 +/- 3.12 0.009% * 1.1614% (0.96 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 107 19.11 +/- 5.18 0.004% * 1.0793% (0.89 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 107 16.05 +/- 3.63 0.013% * 0.3714% (0.31 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 18 15.55 +/- 2.30 0.007% * 0.4534% (0.37 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 10 17.97 +/- 5.55 0.019% * 0.1543% (0.13 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 107 14.61 +/- 1.38 0.008% * 0.3433% (0.28 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 18 17.88 +/- 3.28 0.005% * 0.4066% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 10 43.19 +/-14.95 0.002% * 0.5250% (0.43 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 10 17.27 +/- 2.06 0.005% * 0.1583% (0.13 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 10 21.13 +/- 4.14 0.004% * 0.1713% (0.14 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 10 23.32 +/- 5.72 0.001% * 0.4977% (0.41 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 107 28.90 +/- 4.35 0.001% * 0.5395% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 18 17.73 +/- 2.58 0.005% * 0.0700% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 107 34.60 +/- 5.44 0.000% * 1.1384% (0.94 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 10 38.10 +/-13.14 0.001% * 0.2488% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 107 25.00 +/- 4.98 0.002% * 0.1857% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 10 26.78 +/- 4.96 0.001% * 0.0856% (0.07 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 107 41.45 +/- 6.91 0.000% * 0.8266% (0.68 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 10 49.68 +/-16.44 0.000% * 0.3812% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 18 42.95 +/- 9.48 0.000% * 0.4289% (0.35 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 18 37.91 +/- 8.09 0.000% * 0.2033% (0.17 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 18 49.52 +/-10.84 0.000% * 0.3114% (0.26 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 244 (4.81, 8.47, 124.23 ppm): 9 chemical-shift based assignments, quality = 0.995, support = 3.07, residual support = 7.79: * O HA GLU- 107 - HN GLU- 107 2.81 +/- 0.16 99.626% * 98.2283% (1.00 3.07 7.79) = 99.999% kept HA MET 97 - HN GLU- 18 10.91 +/- 2.94 0.181% * 0.1931% (0.30 0.02 0.02) = 0.000% HA MET 97 - HN GLU- 10 15.13 +/- 5.45 0.110% * 0.2364% (0.37 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 10 21.28 +/- 7.65 0.067% * 0.2952% (0.46 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLU- 107 16.28 +/- 3.12 0.008% * 0.1596% (0.25 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 18 17.14 +/- 3.16 0.005% * 0.2411% (0.37 0.02 0.02) = 0.000% HA MET 97 - HN GLU- 107 18.65 +/- 2.81 0.002% * 0.5126% (0.80 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLU- 10 27.68 +/-10.40 0.002% * 0.0736% (0.11 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLU- 18 27.28 +/- 5.58 0.000% * 0.0601% (0.09 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 245 (2.22, 8.47, 124.23 ppm): 42 chemical-shift based assignments, quality = 0.823, support = 2.63, residual support = 6.92: * HG3 GLU- 107 - HN GLU- 107 4.07 +/- 0.84 36.617% * 63.0030% (1.00 2.60 7.79) = 79.229% kept HG3 GLU- 10 - HN GLU- 10 3.84 +/- 0.68 44.277% * 11.8915% (0.17 2.83 3.98) = 18.082% kept HD3 PRO 52 - HN GLU- 18 6.16 +/- 0.80 3.670% * 14.7887% (0.19 3.22 1.33) = 1.864% kept HB2 GLU- 50 - HN GLU- 18 8.22 +/- 2.60 7.226% * 2.9029% (0.37 0.32 0.02) = 0.720% HG3 GLU- 109 - HN GLU- 107 7.82 +/- 1.87 5.477% * 0.4683% (0.96 0.02 0.02) = 0.088% HB3 PRO 52 - HN GLU- 18 8.22 +/- 1.42 1.125% * 0.1586% (0.33 0.02 1.33) = 0.006% HG3 GLU- 75 - HN GLU- 107 13.31 +/- 4.37 0.330% * 0.3139% (0.64 0.02 0.02) = 0.004% HG3 GLU- 107 - HN GLU- 10 21.29 +/- 8.25 0.148% * 0.2238% (0.46 0.02 0.02) = 0.001% HG3 GLU- 75 - HN GLU- 18 11.27 +/- 2.05 0.196% * 0.1183% (0.24 0.02 0.02) = 0.001% HG2 GLU- 56 - HN GLU- 18 14.76 +/- 3.37 0.316% * 0.0624% (0.13 0.02 0.02) = 0.001% HG3 GLU- 109 - HN GLU- 10 21.91 +/- 9.19 0.081% * 0.2160% (0.44 0.02 0.02) = 0.001% HG3 GLU- 54 - HN GLU- 18 12.37 +/- 2.71 0.115% * 0.1109% (0.23 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 107 16.50 +/- 3.67 0.039% * 0.2943% (0.60 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 107 14.79 +/- 2.10 0.026% * 0.4209% (0.86 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLU- 107 16.50 +/- 2.80 0.042% * 0.2176% (0.45 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 107 17.52 +/- 4.80 0.054% * 0.1655% (0.34 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 107 17.98 +/- 4.04 0.016% * 0.4842% (0.99 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 10 18.79 +/- 4.79 0.042% * 0.1448% (0.30 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 107 18.83 +/- 4.80 0.029% * 0.1749% (0.36 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 107 14.61 +/- 1.38 0.020% * 0.2440% (0.50 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 10 38.07 +/-13.62 0.023% * 0.2117% (0.43 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 107 20.91 +/- 5.83 0.013% * 0.1821% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLU- 10 27.79 +/-10.78 0.024% * 0.1003% (0.21 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 10 18.72 +/- 4.48 0.008% * 0.2233% (0.46 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 18 15.63 +/- 2.29 0.024% * 0.0686% (0.14 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 18 14.66 +/- 2.28 0.021% * 0.0659% (0.14 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 18 20.30 +/- 4.22 0.008% * 0.1764% (0.36 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 18 17.56 +/- 3.07 0.006% * 0.1828% (0.37 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 10 18.76 +/- 2.66 0.005% * 0.1941% (0.40 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 107 28.76 +/- 4.98 0.002% * 0.4590% (0.94 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 10 21.42 +/- 4.73 0.006% * 0.1357% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 10 17.27 +/- 2.06 0.007% * 0.1125% (0.23 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 10 23.85 +/- 4.53 0.003% * 0.0763% (0.16 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 10 24.17 +/- 3.22 0.001% * 0.0807% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLU- 18 27.43 +/- 5.63 0.001% * 0.0820% (0.17 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 18 37.77 +/- 8.13 0.000% * 0.1729% (0.35 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 107 50.27 +/- 7.99 0.000% * 0.4480% (0.92 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 10 58.48 +/-16.65 0.000% * 0.2066% (0.42 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 107 50.41 +/- 7.75 0.000% * 0.1349% (0.28 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 10 58.62 +/-16.50 0.000% * 0.0622% (0.13 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 18 58.39 +/-11.12 0.000% * 0.1688% (0.35 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 18 58.52 +/-10.94 0.000% * 0.0508% (0.10 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 246 (4.68, 8.47, 124.23 ppm): 21 chemical-shift based assignments, quality = 0.0796, support = 3.08, residual support = 1.57: HD3 PRO 52 - HN GLU- 18 6.16 +/- 0.80 41.651% * 57.3215% (0.07 3.22 1.33) = 95.709% kept HA GLN 16 - HN GLU- 18 5.78 +/- 0.54 55.074% * 1.7904% (0.35 0.02 7.50) = 3.953% kept HA TYR 83 - HN GLU- 107 16.55 +/- 5.10 0.656% * 4.3004% (0.83 0.02 0.02) = 0.113% HA GLN 16 - HN GLU- 10 13.09 +/- 2.72 0.959% * 2.1916% (0.42 0.02 0.02) = 0.084% HA GLN 16 - HN GLU- 107 15.56 +/- 3.25 0.317% * 4.7527% (0.92 0.02 0.02) = 0.060% HA TYR 83 - HN GLU- 18 15.60 +/- 3.13 0.310% * 1.6200% (0.31 0.02 0.02) = 0.020% HA THR 61 - HN GLU- 107 22.30 +/- 5.20 0.081% * 4.9687% (0.96 0.02 0.02) = 0.016% HA THR 61 - HN GLU- 18 16.49 +/- 2.68 0.153% * 1.8718% (0.36 0.02 0.02) = 0.011% HD3 PRO 52 - HN GLU- 107 14.61 +/- 1.38 0.244% * 0.9458% (0.18 0.02 0.02) = 0.009% HA ASP- 36 - HN GLU- 10 27.34 +/- 7.71 0.192% * 0.8098% (0.16 0.02 0.02) = 0.006% HA ASN 119 - HN GLU- 10 40.24 +/-13.62 0.046% * 2.3531% (0.45 0.02 0.02) = 0.004% HA TYR 83 - HN GLU- 10 22.51 +/- 5.41 0.042% * 1.9831% (0.38 0.02 0.02) = 0.003% HA THR 61 - HN GLU- 10 25.76 +/- 4.43 0.025% * 2.2912% (0.44 0.02 0.02) = 0.002% HA ASP- 36 - HN GLU- 18 18.47 +/- 2.60 0.082% * 0.6616% (0.13 0.02 0.02) = 0.002% HD3 PRO 52 - HN GLU- 10 17.27 +/- 2.06 0.106% * 0.4361% (0.08 0.02 0.02) = 0.002% HA ASN 119 - HN GLU- 107 31.37 +/- 4.57 0.006% * 5.1029% (0.99 0.02 0.02) = 0.001% HA LYS+ 120 - HN GLU- 10 42.59 +/-14.55 0.039% * 0.7328% (0.14 0.02 0.02) = 0.001% HA ASP- 36 - HN GLU- 107 29.05 +/- 6.21 0.012% * 1.7562% (0.34 0.02 0.02) = 0.001% HA LYS+ 120 - HN GLU- 107 33.96 +/- 5.07 0.003% * 1.5891% (0.31 0.02 0.02) = 0.000% HA ASN 119 - HN GLU- 18 40.09 +/- 8.52 0.001% * 1.9224% (0.37 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 18 42.43 +/- 9.18 0.001% * 0.5986% (0.12 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 8 structures by 0.50 A, eliminated. Peak unassigned. Peak 247 (2.03, 8.47, 124.23 ppm): 51 chemical-shift based assignments, quality = 0.852, support = 3.36, residual support = 7.02: * O HB3 GLU- 107 - HN GLU- 107 3.07 +/- 0.50 51.540% * 62.9870% (1.00 3.38 7.79) = 80.175% kept O HB3 GLU- 10 - HN GLU- 10 3.13 +/- 0.28 45.264% * 17.4149% (0.28 3.34 3.98) = 19.468% kept HD3 PRO 52 - HN GLU- 18 6.16 +/- 0.80 1.182% * 8.4568% (0.14 3.22 1.33) = 0.247% HB VAL 105 - HN GLU- 107 6.45 +/- 0.79 0.944% * 4.6021% (0.28 0.89 0.82) = 0.107% HB3 LYS+ 110 - HN GLU- 107 10.23 +/- 1.53 0.045% * 0.3602% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 10 22.64 +/-10.43 0.090% * 0.1661% (0.44 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 10 11.01 +/- 2.75 0.285% * 0.0429% (0.11 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 13.07 +/- 4.05 0.058% * 0.2048% (0.55 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 18 13.95 +/- 3.94 0.103% * 0.1126% (0.30 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 18 12.35 +/- 3.29 0.074% * 0.1357% (0.36 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 18 10.04 +/- 2.28 0.080% * 0.0771% (0.21 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 107 23.47 +/- 6.14 0.019% * 0.2988% (0.80 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 10 25.57 +/-10.03 0.038% * 0.1044% (0.28 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 10 20.94 +/- 7.89 0.017% * 0.1721% (0.46 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 18 12.81 +/- 3.20 0.034% * 0.0796% (0.21 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 10 27.19 +/- 6.79 0.017% * 0.1378% (0.37 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 107 14.03 +/- 2.14 0.009% * 0.2264% (0.60 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 18 10.10 +/- 1.18 0.059% * 0.0351% (0.09 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 107 21.28 +/- 4.87 0.007% * 0.3117% (0.83 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 18 13.79 +/- 2.61 0.013% * 0.1174% (0.31 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 107 15.05 +/- 2.24 0.006% * 0.2564% (0.68 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 10 26.39 +/-10.07 0.011% * 0.1182% (0.32 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 18 12.37 +/- 3.16 0.029% * 0.0391% (0.10 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 107 20.29 +/- 5.94 0.005% * 0.2264% (0.60 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 107 22.67 +/- 5.72 0.013% * 0.0739% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 107 14.61 +/- 1.38 0.006% * 0.1395% (0.37 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 107 22.41 +/- 3.70 0.003% * 0.2113% (0.56 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 18 16.76 +/- 3.41 0.004% * 0.1406% (0.37 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 18 15.17 +/- 2.42 0.006% * 0.0853% (0.23 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 107 17.67 +/- 4.17 0.005% * 0.0931% (0.25 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 10 17.60 +/- 4.59 0.005% * 0.0944% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 107 24.54 +/- 5.00 0.001% * 0.2988% (0.80 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 107 23.11 +/- 5.29 0.001% * 0.3602% (0.96 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 10 19.77 +/- 5.66 0.006% * 0.0478% (0.13 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 10 26.97 +/- 6.67 0.008% * 0.0341% (0.09 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 10 22.98 +/- 5.49 0.001% * 0.1661% (0.44 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 10 32.27 +/-11.75 0.002% * 0.0974% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 18 21.88 +/- 5.07 0.001% * 0.1357% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 10 24.45 +/- 5.65 0.001% * 0.1378% (0.37 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 107 23.62 +/- 5.08 0.001% * 0.2113% (0.56 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 10 17.27 +/- 2.06 0.002% * 0.0643% (0.17 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 107 24.80 +/- 5.12 0.001% * 0.1534% (0.41 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 18 21.47 +/- 3.42 0.001% * 0.1126% (0.30 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 10 23.43 +/- 5.35 0.001% * 0.0974% (0.26 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 18 18.78 +/- 2.44 0.001% * 0.0578% (0.15 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 18 24.97 +/- 5.74 0.001% * 0.0853% (0.23 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 10 24.13 +/- 3.83 0.000% * 0.1437% (0.38 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 18 25.93 +/- 5.92 0.000% * 0.0966% (0.26 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 18 21.21 +/- 3.25 0.001% * 0.0278% (0.07 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 18 32.24 +/- 6.81 0.000% * 0.0796% (0.21 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 10 27.79 +/- 4.35 0.000% * 0.0708% (0.19 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 248 (8.16, 8.47, 124.23 ppm): 15 chemical-shift based assignments, quality = 0.0506, support = 5.38, residual support = 7.49: T HE22 GLN 16 - HN GLU- 18 4.88 +/- 0.55 87.569% * 88.7434% (0.05 10.00 5.39 7.50) = 99.791% kept HN SER 77 - HN GLU- 107 11.49 +/- 4.86 10.568% * 1.3938% (0.80 1.00 0.02 0.02) = 0.189% T HE22 GLN 16 - HN GLU- 107 14.65 +/- 1.97 0.207% * 2.3557% (0.13 10.00 0.02 0.02) = 0.006% HN SER 77 - HN GLU- 18 12.32 +/- 2.40 0.916% * 0.5251% (0.30 1.00 0.02 0.02) = 0.006% T HE22 GLN 16 - HN GLU- 10 14.35 +/- 1.93 0.222% * 1.0863% (0.06 10.00 0.02 0.02) = 0.003% HN SER 77 - HN GLU- 10 18.95 +/- 5.28 0.280% * 0.6427% (0.37 1.00 0.02 0.02) = 0.002% HN SER 41 - HN GLU- 18 17.37 +/- 3.33 0.088% * 0.6427% (0.37 1.00 0.02 0.02) = 0.001% HN LYS+ 120 - HN GLU- 10 41.93 +/-14.03 0.051% * 0.3907% (0.22 1.00 0.02 0.02) = 0.000% HN SER 41 - HN GLU- 107 28.41 +/- 5.31 0.010% * 1.7062% (0.98 1.00 0.02 0.02) = 0.000% HN SER 41 - HN GLU- 10 27.23 +/- 6.51 0.020% * 0.7868% (0.45 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN GLU- 10 39.33 +/-13.58 0.058% * 0.1406% (0.08 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN GLU- 107 30.26 +/- 4.88 0.008% * 0.3048% (0.17 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HN GLU- 107 33.27 +/- 4.73 0.002% * 0.8473% (0.48 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HN GLU- 18 41.83 +/- 8.93 0.001% * 0.3192% (0.18 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN GLU- 18 39.12 +/- 8.18 0.001% * 0.1148% (0.07 1.00 0.02 0.02) = 0.000% Reference assignment not found: HN ALA 11 - HN GLU- 10 Distance limit 4.77 A violated in 4 structures by 0.28 A, kept. Peak 249 (8.21, 8.22, 124.30 ppm): 1 diagonal assignment: HN ALA 11 - HN ALA 11 (0.64) kept Peak 250 (2.05, 8.22, 124.30 ppm): 14 chemical-shift based assignments, quality = 0.638, support = 1.19, residual support = 4.52: * HB3 GLU- 10 - HN ALA 11 3.92 +/- 0.30 98.156% * 89.6180% (0.64 1.19 4.52) = 99.979% kept HB3 LYS+ 110 - HN ALA 11 21.71 +/- 9.06 1.093% * 1.1498% (0.49 0.02 0.02) = 0.014% HB3 GLU- 75 - HN ALA 11 15.27 +/- 4.08 0.161% * 1.0619% (0.45 0.02 0.02) = 0.002% HB3 GLU- 107 - HN ALA 11 19.52 +/- 6.29 0.129% * 0.9125% (0.39 0.02 0.02) = 0.001% HG3 PRO 86 - HN ALA 11 25.52 +/- 6.25 0.075% * 1.4232% (0.60 0.02 0.02) = 0.001% HG3 ARG+ 53 - HN ALA 11 15.53 +/- 2.92 0.075% * 0.6185% (0.26 0.02 0.02) = 0.001% HD3 PRO 52 - HN ALA 11 14.87 +/- 1.80 0.052% * 0.5771% (0.24 0.02 0.02) = 0.000% HB2 GLU- 45 - HN ALA 11 21.98 +/- 4.81 0.020% * 1.5012% (0.64 0.02 0.02) = 0.000% HB3 PRO 112 - HN ALA 11 24.79 +/- 8.95 0.134% * 0.2036% (0.09 0.02 0.02) = 0.000% HB3 GLU- 45 - HN ALA 11 21.51 +/- 4.94 0.029% * 0.6745% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN ALA 11 23.04 +/- 5.29 0.032% * 0.3752% (0.16 0.02 0.02) = 0.000% HB2 PRO 112 - HN ALA 11 25.65 +/- 9.06 0.037% * 0.2635% (0.11 0.02 0.02) = 0.000% HB VAL 62 - HN ALA 11 22.47 +/- 3.31 0.006% * 1.3888% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN ALA 11 42.58 +/-12.56 0.003% * 0.2321% (0.10 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 251 (4.21, 8.22, 124.30 ppm): 16 chemical-shift based assignments, quality = 0.613, support = 2.12, residual support = 10.8: O HA ALA 11 - HN ALA 11 2.92 +/- 0.02 94.444% * 64.1817% (0.62 2.14 10.92) = 97.625% kept HA GLU- 12 - HN ALA 11 4.96 +/- 0.48 4.762% * 30.8921% (0.53 1.19 5.66) = 2.369% kept HB3 HIS+ 14 - HN ALA 11 8.81 +/- 1.86 0.349% * 0.6195% (0.64 0.02 0.02) = 0.003% HA GLU- 109 - HN ALA 11 20.93 +/- 7.41 0.063% * 0.6195% (0.64 0.02 0.02) = 0.001% HA HIS+ 8 - HN ALA 11 7.92 +/- 0.59 0.274% * 0.1382% (0.14 0.02 0.02) = 0.001% HA LYS+ 110 - HN ALA 11 21.82 +/- 8.33 0.043% * 0.4745% (0.49 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 11 18.56 +/- 4.44 0.010% * 0.4972% (0.51 0.02 0.02) = 0.000% HA LYS+ 44 - HN ALA 11 21.94 +/- 5.37 0.019% * 0.1359% (0.14 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 11 15.56 +/- 2.65 0.013% * 0.1804% (0.19 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 11 14.87 +/- 1.80 0.007% * 0.2796% (0.29 0.02 0.02) = 0.000% HA SER 49 - HN ALA 11 19.06 +/- 4.29 0.006% * 0.2118% (0.22 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 11 20.81 +/- 4.39 0.002% * 0.5386% (0.55 0.02 0.02) = 0.000% HA GLU- 54 - HN ALA 11 19.13 +/- 3.82 0.005% * 0.1916% (0.20 0.02 0.02) = 0.000% HA ALA 42 - HN ALA 11 24.10 +/- 5.46 0.002% * 0.4509% (0.46 0.02 0.02) = 0.000% HA GLU- 64 - HN ALA 11 26.17 +/- 3.86 0.000% * 0.3766% (0.39 0.02 0.02) = 0.000% HA MET 126 - HN ALA 11 56.48 +/-14.70 0.000% * 0.2118% (0.22 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 252 (1.35, 8.22, 124.30 ppm): 10 chemical-shift based assignments, quality = 0.413, support = 1.97, residual support = 10.9: O QB ALA 11 - HN ALA 11 2.27 +/- 0.10 99.895% * 91.8110% (0.41 1.97 10.92) = 99.999% kept HG3 LYS+ 20 - HN ALA 11 15.60 +/- 4.47 0.029% * 1.4256% (0.63 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 11 15.58 +/- 4.42 0.025% * 1.3606% (0.60 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 11 16.71 +/- 5.01 0.025% * 1.0992% (0.49 0.02 0.02) = 0.000% HB2 LEU 17 - HN ALA 11 13.73 +/- 2.53 0.013% * 1.2014% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 11 15.12 +/- 4.29 0.009% * 0.4906% (0.22 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 11 14.90 +/- 1.84 0.002% * 0.8102% (0.36 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 11 19.83 +/- 5.57 0.001% * 1.3277% (0.59 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 11 23.04 +/- 5.06 0.000% * 0.2519% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN ALA 11 42.05 +/-12.89 0.000% * 0.2219% (0.10 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 253 (1.52, 8.30, 124.11 ppm): 22 chemical-shift based assignments, quality = 0.958, support = 2.04, residual support = 7.4: * HG LEU 9 - HN LEU 9 3.53 +/- 0.62 93.026% * 59.4985% (0.96 2.07 7.47) = 96.182% kept HG LEU 9 - HN HIS+ 8 6.59 +/- 1.17 6.192% * 35.4383% (0.86 1.38 5.64) = 3.813% kept QG2 VAL 80 - HN HIS+ 8 19.84 +/- 5.96 0.283% * 0.4591% (0.77 0.02 0.02) = 0.002% QG2 VAL 80 - HN LEU 9 18.59 +/- 5.75 0.158% * 0.5155% (0.86 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN LEU 9 23.86 +/- 9.00 0.124% * 0.3024% (0.51 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN HIS+ 8 24.46 +/-10.23 0.096% * 0.2693% (0.45 0.02 0.02) = 0.000% HG LEU 43 - HN LEU 9 24.54 +/- 7.02 0.011% * 0.4986% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN LEU 9 20.95 +/- 4.56 0.008% * 0.3254% (0.54 0.02 0.02) = 0.000% HG LEU 43 - HN HIS+ 8 25.19 +/- 7.22 0.006% * 0.4440% (0.74 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN LEU 9 20.49 +/- 4.66 0.009% * 0.2577% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN HIS+ 8 22.07 +/- 4.34 0.006% * 0.2898% (0.48 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN HIS+ 8 21.70 +/- 4.33 0.006% * 0.2295% (0.38 0.02 0.02) = 0.000% HG13 ILE 29 - HN HIS+ 8 23.13 +/- 6.74 0.015% * 0.0896% (0.15 0.02 0.02) = 0.000% QG2 THR 24 - HN LEU 9 22.97 +/- 5.43 0.009% * 0.1433% (0.24 0.02 0.02) = 0.000% HG13 ILE 29 - HN LEU 9 22.10 +/- 5.33 0.012% * 0.1007% (0.17 0.02 0.02) = 0.000% HB3 LEU 23 - HN LEU 9 25.30 +/- 5.60 0.003% * 0.3254% (0.54 0.02 0.02) = 0.000% HG LEU 74 - HN LEU 9 18.87 +/- 3.17 0.010% * 0.0954% (0.16 0.02 0.02) = 0.000% HG3 PRO 52 - HN LEU 9 19.35 +/- 3.06 0.007% * 0.1138% (0.19 0.02 0.02) = 0.000% HG LEU 74 - HN HIS+ 8 20.04 +/- 3.24 0.008% * 0.0850% (0.14 0.02 0.02) = 0.000% HB3 LEU 23 - HN HIS+ 8 26.39 +/- 6.30 0.002% * 0.2898% (0.48 0.02 0.02) = 0.000% HG3 PRO 52 - HN HIS+ 8 20.38 +/- 3.05 0.006% * 0.1013% (0.17 0.02 0.02) = 0.000% QG2 THR 24 - HN HIS+ 8 23.78 +/- 5.88 0.004% * 0.1276% (0.21 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 254 (4.73, 8.30, 124.11 ppm): 14 chemical-shift based assignments, quality = 0.81, support = 3.12, residual support = 10.5: O HA HIS+ 7 - HN HIS+ 8 2.60 +/- 0.55 94.607% * 95.3649% (0.81 3.12 10.52) = 99.977% kept HA HIS+ 5 - HN HIS+ 8 7.15 +/- 1.60 4.158% * 0.3148% (0.42 0.02 0.02) = 0.015% HA HIS+ 7 - HN LEU 9 6.08 +/- 0.17 0.921% * 0.6870% (0.91 0.02 0.02) = 0.007% HA HIS+ 5 - HN LEU 9 8.77 +/- 1.45 0.201% * 0.3535% (0.47 0.02 0.02) = 0.001% HA2 GLY 30 - HN LEU 9 20.15 +/- 5.60 0.055% * 0.3535% (0.47 0.02 0.02) = 0.000% HA PRO 31 - HN LEU 9 22.19 +/- 5.31 0.018% * 0.5550% (0.73 0.02 0.02) = 0.000% HA PRO 31 - HN HIS+ 8 23.15 +/- 6.14 0.014% * 0.4942% (0.65 0.02 0.02) = 0.000% HA2 GLY 30 - HN HIS+ 8 21.30 +/- 5.96 0.011% * 0.3148% (0.42 0.02 0.02) = 0.000% HA MET 118 - HN LEU 9 38.55 +/-13.95 0.009% * 0.3821% (0.51 0.02 0.02) = 0.000% HA MET 118 - HN HIS+ 8 39.81 +/-14.27 0.001% * 0.3403% (0.45 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 9 18.88 +/- 2.70 0.002% * 0.1187% (0.16 0.02 0.02) = 0.000% HA VAL 40 - HN LEU 9 27.46 +/- 7.58 0.001% * 0.3256% (0.43 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 8 19.97 +/- 3.05 0.001% * 0.1057% (0.14 0.02 0.02) = 0.000% HA VAL 40 - HN HIS+ 8 27.99 +/- 7.62 0.000% * 0.2899% (0.38 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 255 (1.66, 8.30, 124.11 ppm): 28 chemical-shift based assignments, quality = 0.887, support = 2.76, residual support = 6.98: O HB2 HIS+ 8 - HN HIS+ 8 2.87 +/- 0.62 71.940% * 45.6306% (0.86 2.79 7.55) = 70.499% kept * HB2 HIS+ 8 - HN LEU 9 3.84 +/- 0.52 27.775% * 49.4566% (0.96 2.69 5.64) = 29.501% kept HD2 LYS+ 120 - HN LEU 9 44.38 +/-16.11 0.170% * 0.0643% (0.17 0.02 0.02) = 0.000% HB3 MET 97 - HN HIS+ 8 18.04 +/- 5.32 0.018% * 0.3020% (0.79 0.02 0.02) = 0.000% HB3 MET 97 - HN LEU 9 16.53 +/- 4.77 0.015% * 0.3391% (0.89 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LEU 9 18.08 +/- 3.90 0.020% * 0.1788% (0.47 0.02 0.02) = 0.000% HB2 GLU- 18 - HN LEU 9 18.41 +/- 3.88 0.017% * 0.1933% (0.51 0.02 0.02) = 0.000% HB3 GLU- 18 - HN HIS+ 8 19.20 +/- 4.16 0.005% * 0.1592% (0.42 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN HIS+ 8 23.21 +/- 6.39 0.002% * 0.2837% (0.74 0.02 0.02) = 0.000% HB VAL 99 - HN LEU 9 16.38 +/- 5.22 0.008% * 0.0818% (0.21 0.02 0.02) = 0.000% HB2 GLU- 18 - HN HIS+ 8 19.59 +/- 3.83 0.003% * 0.1721% (0.45 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN LEU 9 22.08 +/- 5.99 0.001% * 0.3186% (0.83 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN HIS+ 8 45.56 +/-16.42 0.008% * 0.0573% (0.15 0.02 0.02) = 0.000% HB VAL 99 - HN HIS+ 8 17.93 +/- 5.54 0.005% * 0.0728% (0.19 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN LEU 9 23.83 +/- 5.96 0.001% * 0.3673% (0.96 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN HIS+ 8 25.20 +/- 6.45 0.001% * 0.3271% (0.86 0.02 0.02) = 0.000% HD3 LYS+ 66 - HN HIS+ 8 23.08 +/- 3.20 0.001% * 0.2837% (0.74 0.02 0.02) = 0.000% HD3 LYS+ 66 - HN LEU 9 22.37 +/- 3.31 0.001% * 0.3186% (0.83 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN LEU 9 22.47 +/- 3.30 0.001% * 0.2667% (0.70 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN HIS+ 8 23.16 +/- 3.17 0.001% * 0.2375% (0.62 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 8 19.97 +/- 3.05 0.002% * 0.0578% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 9 18.88 +/- 2.70 0.002% * 0.0649% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN LEU 9 23.25 +/- 4.22 0.001% * 0.0818% (0.21 0.02 0.02) = 0.000% HG LEU 23 - HN HIS+ 8 25.56 +/- 6.63 0.001% * 0.0505% (0.13 0.02 0.02) = 0.000% HG LEU 23 - HN LEU 9 24.51 +/- 5.96 0.001% * 0.0567% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN HIS+ 8 24.14 +/- 4.31 0.001% * 0.0728% (0.19 0.02 0.02) = 0.000% HB3 MET 126 - HN HIS+ 8 58.69 +/-19.25 0.000% * 0.2375% (0.62 0.02 0.02) = 0.000% HB3 MET 126 - HN LEU 9 58.09 +/-17.92 0.000% * 0.2667% (0.70 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 256 (4.24, 8.30, 124.11 ppm): 40 chemical-shift based assignments, quality = 0.929, support = 2.65, residual support = 6.07: O HA HIS+ 8 - HN LEU 9 2.25 +/- 0.06 78.933% * 42.6145% (0.95 2.46 5.64) = 77.234% kept * O HA HIS+ 8 - HN HIS+ 8 2.85 +/- 0.05 19.413% * 51.0552% (0.85 3.30 7.55) = 22.758% kept HA HIS+ 4 - HN HIS+ 8 5.74 +/- 1.15 1.279% * 0.2141% (0.59 0.02 0.02) = 0.006% HA HIS+ 4 - HN LEU 9 7.93 +/- 1.25 0.077% * 0.2404% (0.66 0.02 0.02) = 0.000% HA ALA 11 - HN LEU 9 7.24 +/- 1.10 0.128% * 0.0973% (0.27 0.02 0.02) = 0.000% HA LYS+ 108 - HN LEU 9 22.65 +/-10.26 0.033% * 0.2924% (0.80 0.02 0.02) = 0.000% HA LYS+ 108 - HN HIS+ 8 23.28 +/-11.37 0.015% * 0.2604% (0.72 0.02 0.02) = 0.000% HA ALA 11 - HN HIS+ 8 9.59 +/- 1.54 0.045% * 0.0867% (0.24 0.02 0.02) = 0.000% HA LYS+ 110 - HN HIS+ 8 24.17 +/-12.50 0.015% * 0.1640% (0.45 0.02 0.02) = 0.000% HA LYS+ 110 - HN LEU 9 23.46 +/-11.05 0.007% * 0.1842% (0.51 0.02 0.02) = 0.000% HA GLU- 12 - HN LEU 9 10.73 +/- 0.78 0.008% * 0.1569% (0.43 0.02 0.02) = 0.000% HA GLU- 109 - HN HIS+ 8 23.04 +/-11.98 0.016% * 0.0481% (0.13 0.02 0.02) = 0.000% HA GLU- 12 - HN HIS+ 8 12.53 +/- 1.71 0.004% * 0.1398% (0.38 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN LEU 9 13.50 +/- 3.16 0.007% * 0.0693% (0.19 0.02 0.02) = 0.000% HA SER 49 - HN HIS+ 8 22.88 +/- 5.53 0.001% * 0.2878% (0.79 0.02 0.02) = 0.000% HA GLU- 109 - HN LEU 9 22.66 +/-10.41 0.006% * 0.0540% (0.15 0.02 0.02) = 0.000% HB3 SER 49 - HN HIS+ 8 22.35 +/- 5.72 0.002% * 0.1517% (0.42 0.02 0.02) = 0.000% HA GLU- 18 - HN LEU 9 18.25 +/- 3.99 0.002% * 0.1314% (0.36 0.02 0.02) = 0.000% HB3 SER 49 - HN LEU 9 21.64 +/- 5.26 0.001% * 0.1704% (0.47 0.02 0.02) = 0.000% HA SER 49 - HN LEU 9 22.20 +/- 4.90 0.000% * 0.3231% (0.89 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN HIS+ 8 15.12 +/- 3.08 0.002% * 0.0617% (0.17 0.02 0.02) = 0.000% HA VAL 73 - HN LEU 9 19.26 +/- 4.01 0.001% * 0.1516% (0.42 0.02 0.02) = 0.000% HA GLU- 18 - HN HIS+ 8 19.42 +/- 3.92 0.001% * 0.1170% (0.32 0.02 0.02) = 0.000% HA GLU- 54 - HN LEU 9 22.77 +/- 4.61 0.000% * 0.3311% (0.91 0.02 0.02) = 0.000% HA ALA 42 - HN LEU 9 26.31 +/- 6.68 0.000% * 0.1982% (0.54 0.02 0.02) = 0.000% HA VAL 73 - HN HIS+ 8 20.46 +/- 3.76 0.000% * 0.1350% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 9 18.88 +/- 2.70 0.000% * 0.1509% (0.41 0.02 0.02) = 0.000% HA GLU- 75 - HN LEU 9 19.60 +/- 4.67 0.001% * 0.0873% (0.24 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 8 19.97 +/- 3.05 0.000% * 0.1344% (0.37 0.02 0.02) = 0.000% HA GLU- 54 - HN HIS+ 8 23.64 +/- 4.94 0.000% * 0.2949% (0.81 0.02 0.02) = 0.000% HA GLU- 75 - HN HIS+ 8 20.98 +/- 4.69 0.000% * 0.0777% (0.21 0.02 0.02) = 0.000% HA ALA 42 - HN HIS+ 8 26.90 +/- 6.57 0.000% * 0.1765% (0.48 0.02 0.02) = 0.000% HA GLU- 56 - HN LEU 9 24.43 +/- 4.40 0.000% * 0.1569% (0.43 0.02 0.02) = 0.000% HA2 GLY 114 - HN LEU 9 31.00 +/-11.23 0.000% * 0.1982% (0.54 0.02 0.02) = 0.000% HA PRO 59 - HN LEU 9 27.45 +/- 5.17 0.000% * 0.3036% (0.83 0.02 0.02) = 0.000% HA PRO 59 - HN HIS+ 8 27.99 +/- 5.29 0.000% * 0.2704% (0.74 0.02 0.02) = 0.000% HA LYS+ 44 - HN LEU 9 24.54 +/- 6.06 0.000% * 0.0512% (0.14 0.02 0.02) = 0.000% HA GLU- 56 - HN HIS+ 8 25.06 +/- 4.24 0.000% * 0.1398% (0.38 0.02 0.02) = 0.000% HA2 GLY 114 - HN HIS+ 8 32.11 +/-11.88 0.000% * 0.1765% (0.48 0.02 0.02) = 0.000% HA LYS+ 44 - HN HIS+ 8 25.12 +/- 6.26 0.000% * 0.0456% (0.13 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 257 (1.76, 8.30, 124.11 ppm): 18 chemical-shift based assignments, quality = 0.861, support = 2.21, residual support = 10.1: * HB2 HIS+ 7 - HN HIS+ 8 3.65 +/- 0.75 89.905% * 62.6835% (0.86 2.26 10.52) = 95.845% kept HB2 HIS+ 7 - HN LEU 9 6.12 +/- 0.65 7.496% * 32.5515% (0.96 1.04 0.02) = 4.150% kept HG2 PRO 31 - HN HIS+ 8 23.00 +/- 7.49 1.586% * 0.0973% (0.15 0.02 0.02) = 0.003% HG2 PRO 31 - HN LEU 9 22.07 +/- 6.68 0.513% * 0.1093% (0.17 0.02 0.02) = 0.001% HB3 GLU- 50 - HN HIS+ 8 20.80 +/- 4.87 0.233% * 0.1545% (0.24 0.02 0.02) = 0.001% HG2 LYS+ 108 - HN HIS+ 8 23.90 +/-10.44 0.083% * 0.3370% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN LEU 9 23.45 +/- 9.08 0.053% * 0.3784% (0.58 0.02 0.02) = 0.000% HB3 GLU- 50 - HN LEU 9 19.90 +/- 4.13 0.057% * 0.1735% (0.27 0.02 0.02) = 0.000% HB VAL 94 - HN LEU 9 19.35 +/- 3.31 0.010% * 0.6225% (0.96 0.02 0.02) = 0.000% HB VAL 94 - HN HIS+ 8 20.55 +/- 3.42 0.011% * 0.5543% (0.85 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LEU 9 20.29 +/- 4.48 0.012% * 0.3532% (0.54 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN HIS+ 8 21.32 +/- 4.65 0.007% * 0.3145% (0.48 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 8 19.97 +/- 3.05 0.013% * 0.1227% (0.19 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN HIS+ 8 26.47 +/- 6.40 0.003% * 0.5543% (0.85 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LEU 9 25.08 +/- 6.01 0.002% * 0.6225% (0.96 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 9 18.88 +/- 2.70 0.009% * 0.1378% (0.21 0.02 0.02) = 0.000% HB3 PRO 116 - HN LEU 9 33.21 +/-12.81 0.005% * 0.1235% (0.19 0.02 0.02) = 0.000% HB3 PRO 116 - HN HIS+ 8 34.43 +/-13.13 0.002% * 0.1099% (0.17 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 258 (3.05, 8.30, 124.11 ppm): 6 chemical-shift based assignments, quality = 0.883, support = 2.4, residual support = 7.07: O HB3 HIS+ 8 - HN HIS+ 8 2.76 +/- 0.49 79.821% * 42.5232% (0.86 2.30 7.55) = 74.893% kept * HB3 HIS+ 8 - HN LEU 9 3.94 +/- 0.45 20.176% * 56.3964% (0.96 2.72 5.64) = 25.107% kept HD3 PRO 52 - HN LEU 9 18.88 +/- 2.70 0.001% * 0.4108% (0.95 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 8 19.97 +/- 3.05 0.001% * 0.3658% (0.85 0.02 0.02) = 0.000% HA1 GLY 58 - HN LEU 9 25.41 +/- 3.85 0.000% * 0.1607% (0.37 0.02 0.02) = 0.000% HA1 GLY 58 - HN HIS+ 8 25.94 +/- 3.87 0.000% * 0.1431% (0.33 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 259 (0.84, 8.30, 124.11 ppm): 32 chemical-shift based assignments, quality = 0.752, support = 0.0187, residual support = 0.0187: QG2 VAL 13 - HN LEU 9 10.62 +/- 2.01 17.608% * 5.5513% (0.94 0.02 0.02) = 25.368% kept QG1 VAL 13 - HN LEU 9 11.13 +/- 1.93 11.350% * 4.5349% (0.77 0.02 0.02) = 13.359% kept QD1 ILE 100 - HN LEU 9 14.57 +/- 6.83 8.378% * 5.5488% (0.94 0.02 0.02) = 12.065% kept QG2 VAL 13 - HN HIS+ 8 12.02 +/- 2.23 9.248% * 4.9435% (0.84 0.02 0.02) = 11.866% kept QD1 ILE 100 - HN HIS+ 8 15.50 +/- 7.46 8.908% * 4.9413% (0.84 0.02 0.02) = 11.424% kept QG1 VAL 13 - HN HIS+ 8 12.39 +/- 2.26 6.116% * 4.0384% (0.69 0.02 0.02) = 6.411% kept QG2 ILE 100 - HN LEU 9 13.95 +/- 6.21 10.015% * 1.5746% (0.27 0.02 0.02) = 4.093% kept QG1 VAL 94 - HN LEU 9 15.97 +/- 3.28 3.553% * 2.9797% (0.51 0.02 0.02) = 2.748% kept QD1 ILE 29 - HN HIS+ 8 20.02 +/- 5.49 1.223% * 4.5231% (0.77 0.02 0.02) = 1.436% kept QG2 ILE 100 - HN HIS+ 8 15.17 +/- 6.56 3.925% * 1.4023% (0.24 0.02 0.02) = 1.428% kept QD1 ILE 29 - HN LEU 9 19.19 +/- 4.43 1.014% * 5.0791% (0.86 0.02 0.02) = 1.337% kept QD1 LEU 90 - HN LEU 9 20.45 +/- 5.73 2.474% * 1.7480% (0.30 0.02 0.02) = 1.123% kept QD2 LEU 17 - HN LEU 9 14.42 +/- 2.87 2.368% * 1.7480% (0.30 0.02 0.02) = 1.074% kept QG1 VAL 94 - HN HIS+ 8 16.94 +/- 2.98 1.235% * 2.6534% (0.45 0.02 0.02) = 0.851% QD2 LEU 17 - HN HIS+ 8 15.56 +/- 2.77 1.491% * 1.5566% (0.26 0.02 0.02) = 0.603% QD1 LEU 90 - HN HIS+ 8 21.09 +/- 5.67 1.439% * 1.5566% (0.26 0.02 0.02) = 0.581% QD2 LEU 90 - HN LEU 9 20.96 +/- 6.04 1.726% * 1.2609% (0.21 0.02 0.02) = 0.565% QD2 LEU 90 - HN HIS+ 8 21.57 +/- 6.20 1.707% * 1.1228% (0.19 0.02 0.02) = 0.497% HB ILE 101 - HN LEU 9 17.30 +/- 4.19 0.482% * 3.8903% (0.66 0.02 0.02) = 0.487% HG3 LYS+ 111 - HN HIS+ 8 26.34 +/-11.57 2.163% * 0.7782% (0.13 0.02 0.02) = 0.437% HB ILE 101 - HN HIS+ 8 18.43 +/- 4.57 0.402% * 3.4643% (0.59 0.02 0.02) = 0.361% HG3 LYS+ 113 - HN LEU 9 29.06 +/-11.42 0.562% * 2.3283% (0.40 0.02 0.02) = 0.340% HG2 LYS+ 113 - HN LEU 9 29.48 +/-11.50 0.280% * 3.4350% (0.58 0.02 0.02) = 0.250% HG2 LYS+ 117 - HN LEU 9 37.88 +/-13.45 0.174% * 5.3574% (0.91 0.02 0.02) = 0.242% HG3 LYS+ 111 - HN LEU 9 25.49 +/-10.44 0.987% * 0.8738% (0.15 0.02 0.02) = 0.224% HG LEU 74 - HN LEU 9 18.87 +/- 3.17 0.349% * 2.2549% (0.38 0.02 0.02) = 0.204% HG LEU 74 - HN HIS+ 8 20.04 +/- 3.24 0.290% * 2.0080% (0.34 0.02 0.02) = 0.151% HG3 LYS+ 117 - HN LEU 9 37.56 +/-13.31 0.120% * 4.7305% (0.80 0.02 0.02) = 0.147% HG2 LYS+ 113 - HN HIS+ 8 30.52 +/-12.21 0.116% * 3.0590% (0.52 0.02 0.02) = 0.092% HG3 LYS+ 113 - HN HIS+ 8 30.09 +/-12.10 0.170% * 2.0734% (0.35 0.02 0.02) = 0.091% HG2 LYS+ 117 - HN HIS+ 8 39.25 +/-13.80 0.073% * 4.7708% (0.81 0.02 0.02) = 0.090% HG3 LYS+ 117 - HN HIS+ 8 38.94 +/-13.59 0.051% * 4.2126% (0.72 0.02 0.02) = 0.056% Distance limit 5.50 A violated in 15 structures by 1.79 A, eliminated. Peak unassigned. Peak 260 (1.53, 8.29, 124.01 ppm): 24 chemical-shift based assignments, quality = 0.653, support = 2.21, residual support = 7.43: HG LEU 9 - HN LEU 9 3.53 +/- 0.62 36.737% * 47.9990% (0.88 2.07 7.47) = 61.101% kept * O HB3 LEU 9 - HN LEU 9 3.13 +/- 0.64 59.188% * 17.8866% (0.27 2.49 7.47) = 36.684% kept HG LEU 9 - HN HIS+ 8 6.59 +/- 1.17 2.158% * 29.4729% (0.80 1.38 5.64) = 2.204% kept HB3 LEU 9 - HN HIS+ 8 6.14 +/- 0.76 1.689% * 0.1320% (0.25 0.02 5.64) = 0.008% QG2 VAL 80 - HN HIS+ 8 19.84 +/- 5.96 0.077% * 0.4747% (0.90 0.02 0.02) = 0.001% QG2 VAL 80 - HN LEU 9 18.59 +/- 5.75 0.043% * 0.5171% (0.98 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN LEU 9 23.86 +/- 9.00 0.036% * 0.1438% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN HIS+ 8 24.46 +/-10.23 0.028% * 0.1320% (0.25 0.02 0.02) = 0.000% HG LEU 43 - HN LEU 9 24.54 +/- 7.02 0.007% * 0.3136% (0.59 0.02 0.02) = 0.000% HG13 ILE 29 - HN HIS+ 8 23.13 +/- 6.74 0.007% * 0.1782% (0.34 0.02 0.02) = 0.000% HG13 ILE 29 - HN LEU 9 22.10 +/- 5.33 0.006% * 0.1941% (0.37 0.02 0.02) = 0.000% HG LEU 43 - HN HIS+ 8 25.19 +/- 7.22 0.003% * 0.2879% (0.54 0.02 0.02) = 0.000% HB3 LEU 90 - HN LEU 9 24.77 +/- 6.72 0.003% * 0.1438% (0.27 0.02 0.02) = 0.000% QG2 THR 24 - HN LEU 9 22.97 +/- 5.43 0.002% * 0.2517% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN LEU 9 20.95 +/- 4.56 0.002% * 0.1596% (0.30 0.02 0.02) = 0.000% HB3 LEU 23 - HN LEU 9 25.30 +/- 5.60 0.001% * 0.4319% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN LEU 9 20.49 +/- 4.66 0.002% * 0.1151% (0.22 0.02 0.02) = 0.000% HG LEU 74 - HN LEU 9 18.87 +/- 3.17 0.003% * 0.0805% (0.15 0.02 0.02) = 0.000% QG2 THR 24 - HN HIS+ 8 23.78 +/- 5.88 0.001% * 0.2311% (0.44 0.02 0.02) = 0.000% HB3 LEU 23 - HN HIS+ 8 26.39 +/- 6.30 0.001% * 0.3965% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN HIS+ 8 22.07 +/- 4.34 0.001% * 0.1465% (0.28 0.02 0.02) = 0.000% HB3 LEU 90 - HN HIS+ 8 25.51 +/- 6.90 0.001% * 0.1320% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN HIS+ 8 21.70 +/- 4.33 0.002% * 0.1057% (0.20 0.02 0.02) = 0.000% HG LEU 74 - HN HIS+ 8 20.04 +/- 3.24 0.002% * 0.0739% (0.14 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 261 (8.29, 8.29, 124.01 ppm): 2 diagonal assignments: * HN LEU 9 - HN LEU 9 (0.97) kept HN HIS+ 8 - HN HIS+ 8 (0.78) kept Peak 262 (4.58, 8.29, 124.01 ppm): 10 chemical-shift based assignments, quality = 0.977, support = 2.07, residual support = 7.47: * O HA LEU 9 - HN LEU 9 2.62 +/- 0.27 96.621% * 95.2464% (0.98 2.07 7.47) = 99.981% kept HA LEU 9 - HN HIS+ 8 5.72 +/- 0.31 1.229% * 0.8448% (0.90 0.02 5.64) = 0.011% HA HIS+ 6 - HN HIS+ 8 5.39 +/- 0.74 1.983% * 0.3170% (0.34 0.02 0.02) = 0.007% HA HIS+ 6 - HN LEU 9 7.95 +/- 0.48 0.161% * 0.3453% (0.37 0.02 0.02) = 0.001% HA LYS+ 72 - HN LEU 9 20.07 +/- 4.72 0.002% * 0.5953% (0.63 0.02 0.02) = 0.000% HA LYS+ 72 - HN HIS+ 8 21.22 +/- 4.18 0.001% * 0.5465% (0.58 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 9 18.88 +/- 2.70 0.001% * 0.2093% (0.22 0.02 0.02) = 0.000% HA ASP- 25 - HN LEU 9 26.96 +/- 5.84 0.000% * 0.8880% (0.94 0.02 0.02) = 0.000% HA ASP- 25 - HN HIS+ 8 27.93 +/- 6.58 0.000% * 0.8152% (0.87 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 8 19.97 +/- 3.05 0.001% * 0.1921% (0.20 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 263 (4.74, 8.29, 124.01 ppm): 14 chemical-shift based assignments, quality = 0.889, support = 3.12, residual support = 10.5: * O HA HIS+ 7 - HN HIS+ 8 2.60 +/- 0.55 94.607% * 95.2292% (0.89 3.12 10.52) = 99.970% kept HA HIS+ 5 - HN HIS+ 8 7.15 +/- 1.60 4.158% * 0.4710% (0.69 0.02 0.02) = 0.022% HA HIS+ 7 - HN LEU 9 6.08 +/- 0.17 0.921% * 0.6654% (0.97 0.02 0.02) = 0.007% HA HIS+ 5 - HN LEU 9 8.77 +/- 1.45 0.201% * 0.5131% (0.75 0.02 0.02) = 0.001% HA2 GLY 30 - HN LEU 9 20.15 +/- 5.60 0.055% * 0.1674% (0.24 0.02 0.02) = 0.000% HA PRO 31 - HN LEU 9 22.19 +/- 5.31 0.018% * 0.3268% (0.48 0.02 0.02) = 0.000% HA MET 118 - HN LEU 9 38.55 +/-13.95 0.009% * 0.5376% (0.78 0.02 0.02) = 0.000% HA PRO 31 - HN HIS+ 8 23.15 +/- 6.14 0.014% * 0.3000% (0.44 0.02 0.02) = 0.000% HA2 GLY 30 - HN HIS+ 8 21.30 +/- 5.96 0.011% * 0.1537% (0.22 0.02 0.02) = 0.000% HA MET 118 - HN HIS+ 8 39.81 +/-14.27 0.001% * 0.4935% (0.72 0.02 0.02) = 0.000% HA VAL 40 - HN LEU 9 27.46 +/- 7.58 0.001% * 0.4875% (0.71 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 9 18.88 +/- 2.70 0.002% * 0.1080% (0.16 0.02 0.02) = 0.000% HA VAL 40 - HN HIS+ 8 27.99 +/- 7.62 0.000% * 0.4476% (0.65 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 8 19.97 +/- 3.05 0.001% * 0.0991% (0.14 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 264 (1.79, 8.29, 124.01 ppm): 36 chemical-shift based assignments, quality = 0.898, support = 2.21, residual support = 10.2: * HB3 HIS+ 7 - HN HIS+ 8 4.08 +/- 0.59 84.195% * 58.0029% (0.90 2.25 10.52) = 97.050% kept HB3 HIS+ 7 - HN LEU 9 6.85 +/- 0.59 4.912% * 29.3716% (0.98 1.05 0.02) = 2.867% kept HG2 PRO 31 - HN HIS+ 8 23.00 +/- 7.49 2.713% * 0.4471% (0.78 0.02 0.02) = 0.024% HB2 GLU- 109 - HN HIS+ 8 23.05 +/-12.40 3.812% * 0.2509% (0.44 0.02 0.02) = 0.019% HD2 LYS+ 110 - HN HIS+ 8 24.76 +/-13.47 0.971% * 0.5052% (0.88 0.02 0.02) = 0.010% HD2 LYS+ 110 - HN LEU 9 23.79 +/-12.38 0.806% * 0.5503% (0.96 0.02 0.02) = 0.009% HG2 PRO 31 - HN LEU 9 22.07 +/- 6.68 0.877% * 0.4870% (0.85 0.02 0.02) = 0.008% HB3 LYS+ 108 - HN HIS+ 8 23.57 +/-10.82 0.430% * 0.5108% (0.89 0.02 0.02) = 0.004% HB3 LYS+ 108 - HN LEU 9 22.94 +/- 9.63 0.260% * 0.5564% (0.97 0.02 0.02) = 0.003% HB2 GLU- 109 - HN LEU 9 22.52 +/-10.95 0.421% * 0.2733% (0.48 0.02 0.02) = 0.002% HG2 LYS+ 108 - HN HIS+ 8 23.90 +/-10.44 0.199% * 0.1934% (0.34 0.02 0.02) = 0.001% HG2 LYS+ 108 - HN LEU 9 23.45 +/- 9.08 0.145% * 0.2107% (0.37 0.02 0.02) = 0.001% HB3 LYS+ 111 - HN HIS+ 8 27.08 +/-11.63 0.052% * 0.4758% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LEU 9 26.17 +/-10.65 0.041% * 0.5183% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN LEU 9 29.51 +/-11.80 0.012% * 0.5602% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LEU 9 25.30 +/- 5.94 0.008% * 0.5183% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN HIS+ 8 30.64 +/-12.41 0.007% * 0.5143% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LEU 9 21.24 +/- 4.54 0.014% * 0.2107% (0.37 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LEU 9 20.29 +/- 4.48 0.012% * 0.2308% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN HIS+ 8 25.87 +/- 5.92 0.006% * 0.4758% (0.83 0.02 0.02) = 0.000% HB VAL 73 - HN LEU 9 19.44 +/- 4.90 0.029% * 0.0866% (0.15 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN HIS+ 8 21.32 +/- 4.65 0.009% * 0.2119% (0.37 0.02 0.02) = 0.000% HB VAL 73 - HN HIS+ 8 20.73 +/- 4.44 0.024% * 0.0795% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN HIS+ 8 27.93 +/- 6.00 0.004% * 0.4974% (0.87 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 9 18.88 +/- 2.70 0.012% * 0.1337% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN HIS+ 8 22.37 +/- 4.35 0.008% * 0.1934% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LEU 9 27.68 +/- 5.84 0.003% * 0.5418% (0.94 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 8 19.97 +/- 3.05 0.012% * 0.1227% (0.21 0.02 0.02) = 0.000% HB3 PRO 116 - HN LEU 9 33.21 +/-12.81 0.003% * 0.4689% (0.82 0.02 0.02) = 0.000% HB3 PRO 116 - HN HIS+ 8 34.43 +/-13.13 0.001% * 0.4305% (0.75 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN LEU 9 36.78 +/-13.17 0.001% * 0.5602% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN LEU 9 37.38 +/-13.10 0.001% * 0.5503% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN HIS+ 8 38.13 +/-13.43 0.001% * 0.5143% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN HIS+ 8 38.72 +/-13.34 0.001% * 0.5052% (0.88 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LEU 9 38.37 +/-13.85 0.001% * 0.1250% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN HIS+ 8 39.71 +/-14.17 0.001% * 0.1147% (0.20 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 265 (4.23, 8.29, 124.01 ppm): 40 chemical-shift based assignments, quality = 0.956, support = 2.65, residual support = 6.08: * O HA HIS+ 8 - HN LEU 9 2.25 +/- 0.06 78.933% * 41.9071% (0.97 2.46 5.64) = 76.695% kept O HA HIS+ 8 - HN HIS+ 8 2.85 +/- 0.05 19.413% * 51.7601% (0.89 3.30 7.55) = 23.298% kept HA HIS+ 4 - HN HIS+ 8 5.74 +/- 1.15 1.279% * 0.1777% (0.51 0.02 0.02) = 0.005% HA ALA 11 - HN LEU 9 7.24 +/- 1.10 0.128% * 0.1283% (0.37 0.02 0.02) = 0.000% HA HIS+ 4 - HN LEU 9 7.93 +/- 1.25 0.077% * 0.1936% (0.55 0.02 0.02) = 0.000% HA LYS+ 108 - HN LEU 9 22.65 +/-10.26 0.033% * 0.2483% (0.71 0.02 0.02) = 0.000% HA ALA 11 - HN HIS+ 8 9.59 +/- 1.54 0.045% * 0.1178% (0.34 0.02 0.02) = 0.000% HA LYS+ 108 - HN HIS+ 8 23.28 +/-11.37 0.015% * 0.2280% (0.65 0.02 0.02) = 0.000% HA LYS+ 110 - HN HIS+ 8 24.17 +/-12.50 0.015% * 0.2031% (0.58 0.02 0.02) = 0.000% HA GLU- 12 - HN LEU 9 10.73 +/- 0.78 0.008% * 0.1936% (0.55 0.02 0.02) = 0.000% HA LYS+ 110 - HN LEU 9 23.46 +/-11.05 0.007% * 0.2212% (0.63 0.02 0.02) = 0.000% HA GLU- 109 - HN HIS+ 8 23.04 +/-11.98 0.016% * 0.0699% (0.20 0.02 0.02) = 0.000% HA GLU- 12 - HN HIS+ 8 12.53 +/- 1.71 0.004% * 0.1777% (0.51 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN LEU 9 13.50 +/- 3.16 0.007% * 0.0951% (0.27 0.02 0.02) = 0.000% HA GLU- 109 - HN LEU 9 22.66 +/-10.41 0.006% * 0.0761% (0.22 0.02 0.02) = 0.000% HA SER 49 - HN HIS+ 8 22.88 +/- 5.53 0.001% * 0.3077% (0.88 0.02 0.02) = 0.000% HB3 SER 49 - HN HIS+ 8 22.35 +/- 5.72 0.002% * 0.1904% (0.54 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN HIS+ 8 15.12 +/- 3.08 0.002% * 0.0873% (0.25 0.02 0.02) = 0.000% HB3 SER 49 - HN LEU 9 21.64 +/- 5.26 0.001% * 0.2074% (0.59 0.02 0.02) = 0.000% HA GLU- 18 - HN LEU 9 18.25 +/- 3.99 0.002% * 0.0951% (0.27 0.02 0.02) = 0.000% HA SER 49 - HN LEU 9 22.20 +/- 4.90 0.000% * 0.3352% (0.96 0.02 0.02) = 0.000% HA VAL 73 - HN LEU 9 19.26 +/- 4.01 0.001% * 0.1424% (0.41 0.02 0.02) = 0.000% HA GLU- 54 - HN LEU 9 22.77 +/- 4.61 0.000% * 0.3389% (0.97 0.02 0.02) = 0.000% HA ALA 42 - HN LEU 9 26.31 +/- 6.68 0.000% * 0.2349% (0.67 0.02 0.02) = 0.000% HA VAL 73 - HN HIS+ 8 20.46 +/- 3.76 0.000% * 0.1308% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 9 18.88 +/- 2.70 0.000% * 0.1481% (0.42 0.02 0.02) = 0.000% HA GLU- 18 - HN HIS+ 8 19.42 +/- 3.92 0.001% * 0.0873% (0.25 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 8 19.97 +/- 3.05 0.000% * 0.1359% (0.39 0.02 0.02) = 0.000% HA GLU- 54 - HN HIS+ 8 23.64 +/- 4.94 0.000% * 0.3111% (0.89 0.02 0.02) = 0.000% HA GLU- 75 - HN LEU 9 19.60 +/- 4.67 0.001% * 0.0599% (0.17 0.02 0.02) = 0.000% HA ALA 42 - HN HIS+ 8 26.90 +/- 6.57 0.000% * 0.2156% (0.62 0.02 0.02) = 0.000% HA GLU- 75 - HN HIS+ 8 20.98 +/- 4.69 0.000% * 0.0550% (0.16 0.02 0.02) = 0.000% HA GLU- 56 - HN LEU 9 24.43 +/- 4.40 0.000% * 0.1166% (0.33 0.02 0.02) = 0.000% HA2 GLY 114 - HN LEU 9 31.00 +/-11.23 0.000% * 0.1533% (0.44 0.02 0.02) = 0.000% HA PRO 59 - HN LEU 9 27.45 +/- 5.17 0.000% * 0.2613% (0.75 0.02 0.02) = 0.000% HA LYS+ 44 - HN LEU 9 24.54 +/- 6.06 0.000% * 0.0523% (0.15 0.02 0.02) = 0.000% HA PRO 59 - HN HIS+ 8 27.99 +/- 5.29 0.000% * 0.2399% (0.69 0.02 0.02) = 0.000% HA LYS+ 44 - HN HIS+ 8 25.12 +/- 6.26 0.000% * 0.0480% (0.14 0.02 0.02) = 0.000% HA2 GLY 114 - HN HIS+ 8 32.11 +/-11.88 0.000% * 0.1407% (0.40 0.02 0.02) = 0.000% HA GLU- 56 - HN HIS+ 8 25.06 +/- 4.24 0.000% * 0.1071% (0.31 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 266 (8.03, 8.03, 123.92 ppm): 2 diagonal assignments: * HN ILE 19 - HN ILE 19 (0.95) kept HE22 GLN 16 - HE22 GLN 16 (0.09) kept Peak 267 (1.36, 8.03, 123.92 ppm): 22 chemical-shift based assignments, quality = 0.431, support = 4.88, residual support = 54.7: HB2 LEU 17 - HE22 GLN 16 3.77 +/- 0.96 43.015% * 23.7665% (0.08 7.88 71.67) = 45.399% kept * HG13 ILE 19 - HN ILE 19 3.95 +/- 0.60 27.168% * 30.7038% (0.99 0.84 22.42) = 37.043% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 15.375% * 18.8968% (0.07 7.39 101.50) = 12.902% kept HB3 LYS+ 20 - HN ILE 19 5.69 +/- 0.74 4.375% * 15.1139% (0.52 0.78 16.22) = 2.936% kept HB2 LYS+ 20 - HN ILE 19 5.57 +/- 0.81 5.037% * 7.2882% (0.25 0.80 16.22) = 1.630% kept HB2 LEU 17 - HN ILE 19 6.64 +/- 1.01 2.002% * 0.4749% (0.64 0.02 0.91) = 0.042% HG3 LYS+ 20 - HN ILE 19 6.66 +/- 0.75 1.172% * 0.6583% (0.89 0.02 16.22) = 0.034% HG LEU 74 - HN ILE 19 9.68 +/- 1.47 0.233% * 0.4030% (0.54 0.02 0.02) = 0.004% QB ALA 11 - HN ILE 19 11.85 +/- 3.29 0.197% * 0.3291% (0.44 0.02 0.02) = 0.003% HG13 ILE 19 - HE22 GLN 16 9.33 +/- 2.01 0.684% * 0.0932% (0.13 0.02 0.02) = 0.003% HG3 ARG+ 22 - HN ILE 19 12.88 +/- 1.29 0.025% * 0.7324% (0.99 0.02 0.02) = 0.001% QB ALA 91 - HN ILE 19 13.40 +/- 2.41 0.027% * 0.6776% (0.91 0.02 0.02) = 0.001% QB ALA 11 - HE22 GLN 16 9.25 +/- 1.46 0.402% * 0.0418% (0.06 0.02 0.02) = 0.001% QB ALA 91 - HE22 GLN 16 11.34 +/- 1.79 0.068% * 0.0861% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 20 - HE22 GLN 16 10.72 +/- 1.72 0.087% * 0.0490% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 20 - HE22 GLN 16 11.64 +/- 1.86 0.044% * 0.0836% (0.11 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 19 14.88 +/- 2.20 0.013% * 0.2266% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE22 GLN 16 10.82 +/- 1.50 0.069% * 0.0232% (0.03 0.02 0.02) = 0.000% HG3 ARG+ 22 - HE22 GLN 16 18.10 +/- 1.91 0.003% * 0.0930% (0.13 0.02 0.02) = 0.000% QG2 THR 39 - HE22 GLN 16 18.10 +/- 2.41 0.004% * 0.0288% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN ILE 19 42.83 +/-10.60 0.000% * 0.2041% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 120 - HE22 GLN 16 41.62 +/- 9.26 0.000% * 0.0259% (0.03 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 268 (9.07, 8.43, 123.73 ppm): 4 chemical-shift based assignments, quality = 0.984, support = 4.48, residual support = 27.1: * T HN GLU- 54 - HN ARG+ 53 2.58 +/- 0.28 99.937% * 98.8285% (0.98 10.00 4.48 27.12) = 100.000% kept HN LYS+ 66 - HN ARG+ 53 10.14 +/- 1.68 0.063% * 0.0962% (0.96 1.00 0.02 0.02) = 0.000% T HN GLU- 54 - HN CYS 123 47.02 +/-11.76 0.000% * 0.9799% (0.98 10.00 0.02 0.02) = 0.000% HN LYS+ 66 - HN CYS 123 52.11 +/-13.01 0.000% * 0.0954% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 269 (8.43, 8.43, 123.73 ppm): 2 diagonal assignments: * HN CYS 123 - HN CYS 123 (0.97) kept HN ARG+ 53 - HN ARG+ 53 (0.96) kept Peak 270 (1.77, 8.43, 123.73 ppm): 34 chemical-shift based assignments, quality = 0.844, support = 3.65, residual support = 19.1: * O HB3 ARG+ 53 - HN ARG+ 53 2.92 +/- 0.37 63.740% * 66.1863% (0.98 3.18 12.41) = 81.474% kept HD3 PRO 52 - HN ARG+ 53 3.40 +/- 0.84 34.984% * 27.4113% (0.23 5.74 48.36) = 18.520% kept HB VAL 94 - HN ARG+ 53 6.99 +/- 1.90 1.123% * 0.2549% (0.60 0.02 0.02) = 0.006% HB3 LYS+ 44 - HN ARG+ 53 14.09 +/- 3.42 0.117% * 0.0736% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ARG+ 53 14.63 +/- 2.27 0.010% * 0.2046% (0.48 0.02 0.02) = 0.000% HG2 PRO 31 - HN ARG+ 53 18.09 +/- 3.62 0.006% * 0.2719% (0.64 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN ARG+ 53 17.76 +/- 2.82 0.004% * 0.4193% (0.99 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN ARG+ 53 17.94 +/- 2.31 0.002% * 0.2887% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 53 17.84 +/- 2.83 0.003% * 0.1168% (0.28 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN CYS 123 49.52 +/-17.93 0.001% * 0.2696% (0.64 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN CYS 123 49.96 +/-18.33 0.002% * 0.1421% (0.34 0.02 0.02) = 0.000% HD2 LYS+ 110 - HN ARG+ 53 21.88 +/- 4.39 0.001% * 0.1884% (0.45 0.02 0.02) = 0.000% HB3 PRO 116 - HN CYS 123 21.23 +/- 1.58 0.001% * 0.2862% (0.68 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN ARG+ 53 22.20 +/- 3.79 0.000% * 0.2719% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN CYS 123 18.61 +/- 1.42 0.001% * 0.1039% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN CYS 123 19.47 +/- 1.05 0.001% * 0.1286% (0.30 0.02 0.02) = 0.000% HB3 PRO 116 - HN ARG+ 53 31.05 +/- 7.38 0.000% * 0.2887% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN CYS 123 54.61 +/-15.00 0.000% * 0.2028% (0.48 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN ARG+ 53 22.75 +/- 3.94 0.000% * 0.1434% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN ARG+ 53 26.96 +/- 5.75 0.000% * 0.1297% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN ARG+ 53 23.68 +/- 3.64 0.000% * 0.0736% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN CYS 123 26.46 +/- 3.44 0.000% * 0.1286% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN CYS 123 38.55 +/- 5.96 0.000% * 0.4158% (0.98 0.02 0.02) = 0.000% HG2 PRO 31 - HN CYS 123 48.96 +/-15.20 0.000% * 0.2696% (0.64 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN CYS 123 48.40 +/-11.90 0.000% * 0.2862% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN CYS 123 52.77 +/-15.44 0.000% * 0.0730% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ARG+ 53 34.81 +/- 7.26 0.000% * 0.1297% (0.31 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN CYS 123 46.40 +/-10.86 0.000% * 0.4130% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN ARG+ 53 35.22 +/- 7.37 0.000% * 0.1048% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 110 - HN CYS 123 35.65 +/- 5.11 0.000% * 0.1868% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN CYS 123 32.56 +/- 3.96 0.000% * 0.0730% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN CYS 123 38.02 +/- 5.64 0.000% * 0.1159% (0.27 0.02 0.02) = 0.000% HB VAL 94 - HN CYS 123 49.23 +/-10.47 0.000% * 0.2527% (0.60 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 123 47.85 +/-10.86 0.000% * 0.0948% (0.22 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 271 (2.23, 8.43, 123.73 ppm): 28 chemical-shift based assignments, quality = 0.652, support = 5.02, residual support = 48.3: HD3 PRO 52 - HN ARG+ 53 3.40 +/- 0.84 68.948% * 44.2026% (0.51 5.74 48.36) = 69.977% kept * O HB3 PRO 52 - HN ARG+ 53 4.01 +/- 0.76 25.709% * 50.8345% (0.99 3.35 48.36) = 30.007% kept HG3 GLU- 54 - HN ARG+ 53 5.83 +/- 0.69 3.547% * 0.0935% (0.31 0.02 27.12) = 0.008% HB2 GLU- 50 - HN ARG+ 53 8.13 +/- 1.14 0.787% * 0.2531% (0.83 0.02 0.02) = 0.005% HG2 GLU- 56 - HN ARG+ 53 9.05 +/- 1.61 0.490% * 0.1961% (0.64 0.02 0.02) = 0.002% HA1 GLY 58 - HN ARG+ 53 9.54 +/- 1.38 0.315% * 0.1135% (0.37 0.02 0.02) = 0.001% HG3 GLU- 75 - HN ARG+ 53 10.85 +/- 1.52 0.124% * 0.2798% (0.92 0.02 0.02) = 0.001% HG3 MET 126 - HN CYS 123 13.35 +/- 0.84 0.028% * 0.1944% (0.64 0.02 0.02) = 0.000% HG3 MET 118 - HN CYS 123 14.93 +/- 1.32 0.011% * 0.2945% (0.97 0.02 0.02) = 0.000% HG3 GLU- 107 - HN ARG+ 53 16.41 +/- 2.40 0.011% * 0.2629% (0.86 0.02 0.02) = 0.000% HG3 GLU- 10 - HN ARG+ 53 18.03 +/- 3.31 0.008% * 0.2082% (0.68 0.02 0.02) = 0.000% HB VAL 80 - HN ARG+ 53 15.49 +/- 2.71 0.018% * 0.0843% (0.28 0.02 0.02) = 0.000% HG3 GLU- 109 - HN ARG+ 53 19.99 +/- 3.17 0.002% * 0.2201% (0.72 0.02 0.02) = 0.000% HG3 MET 118 - HN ARG+ 53 36.62 +/- 8.76 0.000% * 0.2971% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN ARG+ 53 26.28 +/- 5.37 0.001% * 0.0600% (0.20 0.02 0.02) = 0.000% HG3 GLU- 10 - HN CYS 123 48.58 +/-16.20 0.000% * 0.2064% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN CYS 123 27.48 +/- 3.70 0.000% * 0.0595% (0.19 0.02 0.02) = 0.000% HG3 GLU- 107 - HN CYS 123 39.29 +/- 6.44 0.000% * 0.2606% (0.85 0.02 0.02) = 0.000% HB VAL 80 - HN CYS 123 46.30 +/-10.54 0.000% * 0.0835% (0.27 0.02 0.02) = 0.000% HG3 GLU- 75 - HN CYS 123 46.54 +/- 9.87 0.000% * 0.2774% (0.91 0.02 0.02) = 0.000% HG3 GLU- 109 - HN CYS 123 37.95 +/- 5.14 0.000% * 0.2182% (0.72 0.02 0.02) = 0.000% HB3 PRO 52 - HN CYS 123 47.88 +/-11.33 0.000% * 0.3005% (0.98 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 123 49.14 +/-13.80 0.000% * 0.1125% (0.37 0.02 0.02) = 0.000% HG2 GLU- 56 - HN CYS 123 48.25 +/-12.59 0.000% * 0.1944% (0.64 0.02 0.02) = 0.000% HB2 GLU- 50 - HN CYS 123 49.41 +/-13.27 0.000% * 0.2510% (0.82 0.02 0.02) = 0.000% HG3 GLU- 54 - HN CYS 123 47.17 +/-12.61 0.000% * 0.0927% (0.30 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 123 47.85 +/-10.86 0.000% * 0.1528% (0.50 0.02 0.02) = 0.000% HG3 MET 126 - HN ARG+ 53 57.20 +/-11.73 0.000% * 0.1961% (0.64 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.70, 8.34, 123.66 ppm): 7 chemical-shift based assignments, quality = 0.201, support = 0.02, residual support = 0.02: HB2 GLN 16 - HN ASN 76 10.72 +/- 2.55 22.996% * 26.4813% (0.28 0.02 0.02) = 38.024% kept HB VAL 99 - HN ASN 76 11.56 +/- 3.08 22.076% * 16.8290% (0.18 0.02 0.02) = 23.198% kept HD3 LYS+ 55 - HN ASN 76 12.88 +/- 3.71 13.561% * 16.8290% (0.18 0.02 0.02) = 14.250% kept HD3 PRO 52 - HN ASN 76 9.41 +/- 1.37 25.473% * 8.0228% (0.08 0.02 0.02) = 12.761% kept HB ILE 48 - HN ASN 76 16.09 +/- 3.52 7.073% * 18.3526% (0.19 0.02 0.02) = 8.105% kept HB2 GLU- 18 - HN ASN 76 12.79 +/- 1.96 5.367% * 6.3161% (0.07 0.02 0.02) = 2.117% kept HB3 GLU- 18 - HN ASN 76 13.65 +/- 2.08 3.454% * 7.1690% (0.08 0.02 0.02) = 1.546% kept Distance limit 4.64 A violated in 19 structures by 2.53 A, eliminated. Peak unassigned. Peak 273 (8.29, 8.34, 123.66 ppm): 1 diagonal assignment: * HN ASN 76 - HN ASN 76 (0.07) kept Peak 274 (4.42, 8.24, 123.72 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 2.84, residual support = 8.75: * O HA LYS+ 66 - HN LEU 67 2.32 +/- 0.08 99.876% * 78.8152% (0.97 2.84 8.75) = 99.976% kept HD3 PRO 52 - HN LEU 67 7.67 +/- 0.81 0.103% * 18.2185% (0.32 1.99 1.32) = 0.024% HA VAL 73 - HN LEU 67 10.81 +/- 1.74 0.018% * 0.5139% (0.89 0.02 0.02) = 0.000% HA HIS+ 14 - HN LEU 67 15.69 +/- 2.76 0.002% * 0.5709% (0.99 0.02 0.02) = 0.000% HA SER 88 - HN LEU 67 20.34 +/- 4.01 0.000% * 0.1778% (0.31 0.02 0.02) = 0.000% HA THR 24 - HN LEU 67 26.85 +/- 3.96 0.000% * 0.5646% (0.98 0.02 0.02) = 0.000% HA LYS+ 111 - HN LEU 67 28.13 +/- 4.86 0.000% * 0.3030% (0.53 0.02 0.02) = 0.000% HB THR 24 - HN LEU 67 27.50 +/- 4.54 0.000% * 0.2804% (0.49 0.02 0.02) = 0.000% HA CYS 121 - HN LEU 67 48.25 +/-11.21 0.000% * 0.5559% (0.97 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 275 (1.17, 8.24, 123.72 ppm): 6 chemical-shift based assignments, quality = 0.932, support = 2.52, residual support = 13.9: * HB3 LYS+ 66 - HN LEU 67 3.84 +/- 0.60 77.543% * 46.0510% (1.00 2.20 8.75) = 80.931% kept HB ILE 68 - HN LEU 67 5.25 +/- 0.50 16.007% * 52.4331% (0.65 3.88 35.60) = 19.022% kept HG3 PRO 59 - HN LEU 67 9.11 +/- 3.15 4.487% * 0.2873% (0.69 0.02 0.02) = 0.029% HG LEU 74 - HN LEU 67 8.95 +/- 0.95 1.132% * 0.4075% (0.97 0.02 2.05) = 0.010% HB2 LEU 74 - HN LEU 67 10.67 +/- 1.57 0.689% * 0.4174% (1.00 0.02 2.05) = 0.007% QG2 THR 106 - HN LEU 67 16.00 +/- 3.28 0.142% * 0.4037% (0.97 0.02 0.02) = 0.001% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.46, 8.24, 123.72 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.77, residual support = 24.0: O HB3 LEU 67 - HN LEU 67 3.00 +/- 0.50 97.008% * 99.3769% (0.98 3.77 24.02) = 99.997% kept HB3 LYS+ 60 - HN LEU 67 10.65 +/- 3.02 2.384% * 0.0942% (0.18 0.02 0.02) = 0.002% HG LEU 74 - HN LEU 67 8.95 +/- 0.95 0.433% * 0.1473% (0.27 0.02 2.05) = 0.001% QB ALA 70 - HN LEU 67 9.73 +/- 0.55 0.132% * 0.2619% (0.49 0.02 0.02) = 0.000% HG LEU 90 - HN LEU 67 15.77 +/- 3.44 0.043% * 0.1198% (0.22 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 277 (0.76, 8.24, 123.72 ppm): 7 chemical-shift based assignments, quality = 0.522, support = 3.26, residual support = 9.14: * HG3 LYS+ 66 - HN LEU 67 3.42 +/- 0.82 92.811% * 72.5031% (0.53 3.27 8.75) = 98.506% kept QD1 ILE 68 - HN LEU 67 6.52 +/- 0.53 3.946% * 25.3430% (0.22 2.70 35.60) = 1.464% kept HG3 LYS+ 44 - HN LEU 67 11.00 +/- 2.85 2.251% * 0.8266% (0.98 0.02 0.02) = 0.027% HG LEU 74 - HN LEU 67 8.95 +/- 0.95 0.947% * 0.1786% (0.21 0.02 2.05) = 0.002% QD1 LEU 9 - HN LEU 67 19.95 +/- 4.78 0.021% * 0.3165% (0.38 0.02 0.02) = 0.000% HG12 ILE 100 - HN LEU 67 18.79 +/- 1.70 0.008% * 0.6445% (0.76 0.02 0.02) = 0.000% QD2 LEU 9 - HN LEU 67 20.00 +/- 4.29 0.017% * 0.1877% (0.22 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 278 (0.90, 8.24, 123.72 ppm): 16 chemical-shift based assignments, quality = 0.997, support = 4.25, residual support = 24.2: QD1 LEU 67 - HN LEU 67 3.64 +/- 0.91 87.828% * 63.9686% (1.00 4.28 24.02) = 98.519% kept HG13 ILE 68 - HN LEU 67 7.28 +/- 0.43 2.474% * 33.4326% (1.00 2.24 35.60) = 1.451% kept QG1 VAL 47 - HN LEU 67 8.55 +/- 2.01 2.860% * 0.2934% (0.98 0.02 0.02) = 0.015% QG2 VAL 47 - HN LEU 67 8.39 +/- 2.16 3.544% * 0.0924% (0.31 0.02 0.02) = 0.006% QG2 VAL 73 - HN LEU 67 10.27 +/- 2.49 1.440% * 0.1695% (0.57 0.02 0.02) = 0.004% HG LEU 74 - HN LEU 67 8.95 +/- 0.95 0.985% * 0.1712% (0.57 0.02 2.05) = 0.003% QG1 VAL 80 - HN LEU 67 16.34 +/- 3.60 0.568% * 0.1937% (0.65 0.02 0.02) = 0.002% QG2 VAL 105 - HN LEU 67 15.00 +/- 2.78 0.076% * 0.2889% (0.97 0.02 0.02) = 0.000% QG2 VAL 99 - HN LEU 67 13.75 +/- 1.92 0.105% * 0.1575% (0.53 0.02 0.02) = 0.000% QG1 VAL 40 - HN LEU 67 15.14 +/- 2.25 0.069% * 0.0832% (0.28 0.02 0.02) = 0.000% QG2 VAL 87 - HN LEU 67 19.50 +/- 3.26 0.013% * 0.2994% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN LEU 67 18.77 +/- 2.95 0.013% * 0.2987% (1.00 0.02 0.02) = 0.000% QD1 ILE 100 - HN LEU 67 16.48 +/- 1.69 0.022% * 0.1434% (0.48 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN LEU 67 46.66 +/-12.13 0.002% * 0.1695% (0.57 0.02 0.02) = 0.000% QG1 VAL 122 - HN LEU 67 42.66 +/-10.21 0.001% * 0.1457% (0.49 0.02 0.02) = 0.000% QG2 VAL 125 - HN LEU 67 47.38 +/-12.02 0.000% * 0.0924% (0.31 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.01 A, kept. Peak 279 (1.07, 8.24, 123.72 ppm): 3 chemical-shift based assignments, quality = 0.883, support = 0.0199, residual support = 1.25: HG LEU 74 - HN LEU 67 8.95 +/- 0.95 54.722% * 48.7421% (0.96 0.02 2.05) = 60.902% kept QG2 THR 95 - HN LEU 67 9.67 +/- 2.90 43.834% * 38.6479% (0.76 0.02 0.02) = 38.682% kept QG2 THR 79 - HN LEU 67 16.93 +/- 2.22 1.444% * 12.6100% (0.25 0.02 0.02) = 0.416% Distance limit 4.85 A violated in 18 structures by 2.83 A, eliminated. Peak unassigned. Peak 280 (5.55, 8.24, 123.72 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 3.7, residual support = 24.0: * O HA LEU 67 - HN LEU 67 2.93 +/- 0.01 100.000% *100.0000% (1.00 3.70 24.02) = 100.000% kept Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 281 (2.03, 8.24, 123.72 ppm): 17 chemical-shift based assignments, quality = 0.468, support = 1.22, residual support = 0.832: HD3 PRO 52 - HN LEU 67 7.67 +/- 0.81 17.141% * 62.9486% (0.37 1.99 1.32) = 52.624% kept HB VAL 62 - HN LEU 67 6.47 +/- 1.19 45.942% * 20.0931% (0.61 0.39 0.31) = 45.021% kept HB3 GLU- 45 - HN LEU 67 10.40 +/- 3.31 10.835% * 1.6910% (0.99 0.02 0.02) = 0.894% HB2 LYS+ 44 - HN LEU 67 11.55 +/- 3.12 7.643% * 1.6465% (0.97 0.02 0.02) = 0.614% HG2 GLU- 64 - HN LEU 67 9.26 +/- 1.51 10.812% * 1.1037% (0.65 0.02 0.02) = 0.582% HB2 GLU- 45 - HN LEU 67 10.79 +/- 3.01 3.941% * 0.5820% (0.34 0.02 0.02) = 0.112% HB3 GLU- 75 - HN LEU 67 13.90 +/- 2.50 2.650% * 0.8305% (0.49 0.02 0.02) = 0.107% HB2 HIS+ 14 - HN LEU 67 16.79 +/- 3.15 0.398% * 0.7649% (0.45 0.02 0.02) = 0.015% HB VAL 105 - HN LEU 67 16.44 +/- 2.89 0.258% * 0.8305% (0.49 0.02 0.02) = 0.010% HB3 GLU- 107 - HN LEU 67 20.37 +/- 3.40 0.059% * 1.5750% (0.92 0.02 0.02) = 0.005% HB2 PRO 112 - HN LEU 67 29.73 +/- 6.21 0.055% * 1.5301% (0.90 0.02 0.02) = 0.004% HB3 PRO 112 - HN LEU 67 28.81 +/- 6.00 0.044% * 1.4251% (0.84 0.02 0.02) = 0.003% HB3 GLU- 10 - HN LEU 67 20.87 +/- 4.14 0.093% * 0.6403% (0.38 0.02 0.02) = 0.003% HG3 PRO 86 - HN LEU 67 21.52 +/- 3.51 0.054% * 0.9659% (0.57 0.02 0.02) = 0.003% HG2 PRO 86 - HN LEU 67 21.55 +/- 3.44 0.053% * 0.6403% (0.38 0.02 0.02) = 0.002% HB3 LYS+ 110 - HN LEU 67 26.07 +/- 4.80 0.018% * 1.3662% (0.80 0.02 0.02) = 0.001% HG2 PRO 116 - HN LEU 67 36.05 +/- 7.66 0.005% * 1.3662% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.50 A, kept. Peak 282 (4.23, 8.33, 123.42 ppm): 20 chemical-shift based assignments, quality = 0.363, support = 0.0195, residual support = 0.0195: HA VAL 73 - HN ASN 76 7.39 +/- 0.69 38.019% * 3.6017% (0.31 0.02 0.02) = 38.867% kept HD3 PRO 52 - HN ASN 76 9.41 +/- 1.37 10.562% * 4.0356% (0.35 0.02 0.02) = 12.099% kept HA ASP- 82 - HN ASN 76 8.94 +/- 2.24 23.993% * 1.6192% (0.14 0.02 0.02) = 11.027% kept HB3 HIS+ 14 - HN ASN 76 13.63 +/- 3.57 6.166% * 4.1452% (0.36 0.02 0.02) = 7.255% kept HA LYS+ 108 - HN ASN 76 15.27 +/- 4.84 3.996% * 4.8644% (0.42 0.02 0.02) = 5.517% kept HA GLU- 54 - HN ASN 76 13.35 +/- 2.49 2.053% * 9.0627% (0.78 0.02 0.02) = 5.280% kept HA ALA 11 - HN ASN 76 15.72 +/- 4.24 2.865% * 5.2345% (0.45 0.02 0.02) = 4.256% kept HA GLU- 12 - HN ASN 76 14.41 +/- 3.24 1.804% * 7.0659% (0.61 0.02 0.02) = 3.618% kept HA LYS+ 110 - HN ASN 76 18.57 +/- 4.82 1.170% * 7.7227% (0.66 0.02 0.02) = 2.565% kept HA HIS+ 8 - HN ASN 76 20.61 +/- 5.48 0.716% * 8.5349% (0.73 0.02 0.02) = 1.735% kept HA GLU- 109 - HN ASN 76 16.63 +/- 4.78 1.486% * 3.4700% (0.30 0.02 0.02) = 1.464% kept HA SER 49 - HN ASN 76 16.20 +/- 2.86 0.545% * 9.1640% (0.79 0.02 0.02) = 1.418% kept HA GLU- 56 - HN ASN 76 15.55 +/- 3.50 2.576% * 1.8297% (0.16 0.02 0.02) = 1.338% kept HB3 SER 49 - HN ASN 76 16.04 +/- 2.34 0.560% * 7.4034% (0.64 0.02 0.02) = 1.176% kept HA PRO 59 - HN ASN 76 19.66 +/- 3.72 0.525% * 5.2345% (0.45 0.02 0.02) = 0.780% HA GLU- 18 - HN ASN 76 13.24 +/- 2.12 1.696% * 1.4266% (0.12 0.02 0.02) = 0.687% HA LYS+ 44 - HN ASN 76 20.16 +/- 4.10 0.774% * 1.5241% (0.13 0.02 0.02) = 0.335% HA HIS+ 4 - HN ASN 76 23.45 +/- 6.20 0.248% * 3.4700% (0.30 0.02 0.02) = 0.245% HA ALA 42 - HN ASN 76 23.03 +/- 4.02 0.103% * 8.0200% (0.69 0.02 0.02) = 0.235% HA2 GLY 114 - HN ASN 76 26.35 +/- 5.78 0.143% * 2.5707% (0.22 0.02 0.02) = 0.104% Distance limit 3.81 A violated in 20 structures by 2.40 A, eliminated. Peak unassigned. Peak 283 (1.96, 8.33, 123.42 ppm): 12 chemical-shift based assignments, quality = 0.277, support = 0.323, residual support = 0.475: * HB2 GLU- 75 - HN ASN 76 3.40 +/- 1.07 86.575% * 45.6835% (0.27 0.33 0.48) = 97.925% kept HG3 PRO 104 - HN ASN 76 8.29 +/- 3.25 11.562% * 6.5009% (0.64 0.02 0.02) = 1.861% kept HB VAL 13 - HN ASN 76 11.91 +/- 2.78 0.598% * 7.4944% (0.73 0.02 0.02) = 0.111% HD3 PRO 52 - HN ASN 76 9.41 +/- 1.37 0.752% * 2.6868% (0.26 0.02 0.02) = 0.050% HB3 LYS+ 55 - HN ASN 76 13.85 +/- 3.34 0.338% * 4.2714% (0.42 0.02 0.02) = 0.036% HB3 GLU- 109 - HN ASN 76 16.89 +/- 5.12 0.044% * 7.9578% (0.78 0.02 0.02) = 0.009% HB2 LYS+ 108 - HN ASN 76 14.50 +/- 4.74 0.119% * 2.5058% (0.24 0.02 0.02) = 0.007% HG3 PRO 31 - HN ASN 76 22.16 +/- 3.95 0.004% * 4.9242% (0.48 0.02 0.02) = 0.001% HG3 PRO 116 - HN ASN 76 28.42 +/- 7.00 0.003% * 7.2810% (0.71 0.02 0.02) = 0.001% HG2 PRO 112 - HN ASN 76 22.01 +/- 5.22 0.003% * 1.6067% (0.16 0.02 0.02) = 0.000% HB VAL 122 - HN ASN 76 44.82 +/- 9.82 0.000% * 7.8350% (0.77 0.02 0.02) = 0.000% HB2 PRO 116 - HN ASN 76 30.06 +/- 6.99 0.002% * 1.2527% (0.12 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 284 (4.43, 8.03, 123.48 ppm): 10 chemical-shift based assignments, quality = 0.0641, support = 6.27, residual support = 591.7: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 77.481% * 32.4609% (0.05 6.79 708.91) = 83.383% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 8.518% * 51.1377% (0.14 3.98 3.84) = 14.441% kept HA HIS+ 14 - HE22 GLN 16 7.15 +/- 0.55 4.342% * 14.9806% (0.10 1.60 3.28) = 2.157% kept HA GLU- 50 - HE22 GLN 16 7.65 +/- 2.13 8.029% * 0.0541% (0.03 0.02 0.02) = 0.014% HA VAL 99 - HE22 GLN 16 9.43 +/- 1.95 1.467% * 0.0859% (0.05 0.02 2.84) = 0.004% HA LYS+ 66 - HE22 GLN 16 12.06 +/- 1.64 0.148% * 0.2579% (0.14 0.02 0.02) = 0.001% HA LYS+ 111 - HE22 GLN 16 22.96 +/- 4.01 0.006% * 0.2980% (0.16 0.02 0.02) = 0.000% HB THR 24 - HE22 GLN 16 23.48 +/- 2.74 0.004% * 0.2921% (0.15 0.02 0.02) = 0.000% HA THR 24 - HE22 GLN 16 22.75 +/- 2.46 0.004% * 0.1748% (0.09 0.02 0.02) = 0.000% HA CYS 121 - HE22 GLN 16 44.42 +/- 9.36 0.000% * 0.2579% (0.14 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 285 (2.93, 8.03, 123.48 ppm): 4 chemical-shift based assignments, quality = 0.156, support = 6.79, residual support = 708.9: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 97.841% * 99.1986% (0.16 6.79 708.91) = 99.993% kept HG3 MET 97 - HE22 GLN 16 9.97 +/- 2.55 2.063% * 0.3057% (0.16 0.02 0.02) = 0.006% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.082% * 0.1955% (0.10 0.02 0.02) = 0.000% HE3 LYS+ 60 - HE22 GLN 16 19.88 +/- 2.19 0.014% * 0.3003% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 286 (0.90, 8.12, 123.18 ppm): 17 chemical-shift based assignments, quality = 0.043, support = 6.43, residual support = 82.0: HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 52.535% * 53.6614% (0.04 7.39 101.50) = 80.416% kept HG13 ILE 68 - HE22 GLN 16 6.92 +/- 1.89 15.965% * 28.0454% (0.07 2.29 1.02) = 12.772% kept QG2 VAL 73 - HE22 GLN 16 6.27 +/- 1.47 14.822% * 15.9176% (0.03 2.99 3.84) = 6.730% kept QG2 VAL 105 - HE22 GLN 16 11.21 +/- 2.47 3.087% * 0.2593% (0.07 0.02 0.02) = 0.023% QG1 VAL 47 - HE22 GLN 16 10.97 +/- 3.27 2.926% * 0.2587% (0.07 0.02 0.02) = 0.022% QG2 VAL 99 - HE22 GLN 16 7.61 +/- 1.66 6.944% * 0.0973% (0.03 0.02 2.84) = 0.019% QD1 LEU 67 - HE22 GLN 16 10.28 +/- 1.73 1.134% * 0.2542% (0.07 0.02 0.02) = 0.008% QD1 ILE 100 - HE22 GLN 16 10.10 +/- 1.88 1.278% * 0.1379% (0.04 0.02 0.02) = 0.005% QG2 VAL 47 - HE22 GLN 16 11.45 +/- 2.68 0.920% * 0.1163% (0.03 0.02 0.02) = 0.003% QG1 VAL 80 - HE22 GLN 16 12.54 +/- 2.09 0.235% * 0.2076% (0.06 0.02 0.02) = 0.001% HG2 LYS+ 78 - HE22 GLN 16 15.63 +/- 3.01 0.094% * 0.2453% (0.07 0.02 0.02) = 0.001% QG2 VAL 87 - HE22 GLN 16 18.83 +/- 2.44 0.019% * 0.2503% (0.07 0.02 0.02) = 0.000% QG1 VAL 40 - HE22 GLN 16 17.50 +/- 3.26 0.037% * 0.1066% (0.03 0.02 0.02) = 0.000% QG1 VAL 122 - HE22 GLN 16 39.53 +/- 8.83 0.001% * 0.1678% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE22 GLN 16 43.11 +/-10.20 0.001% * 0.1066% (0.03 0.02 0.02) = 0.000% QG2 VAL 125 - HE22 GLN 16 44.56 +/-10.72 0.001% * 0.1163% (0.03 0.02 0.02) = 0.000% QG2 VAL 122 - HE22 GLN 16 39.35 +/- 8.93 0.001% * 0.0513% (0.01 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.04 A, kept. Peak 287 (8.11, 8.12, 123.18 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.02) kept Peak 288 (1.98, 8.12, 123.18 ppm): 11 chemical-shift based assignments, quality = 0.0242, support = 6.67, residual support = 694.6: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 75.039% * 82.8591% (0.02 6.79 708.91) = 97.979% kept HB3 GLU- 75 - HE22 GLN 16 8.39 +/- 2.41 9.631% * 6.6684% (0.01 1.29 0.19) = 1.012% kept HB VAL 13 - HE22 GLN 16 6.69 +/- 1.02 9.292% * 5.6270% (0.02 0.63 1.90) = 0.824% HG3 PRO 104 - HE22 GLN 16 8.54 +/- 1.53 3.805% * 2.9797% (0.06 0.10 0.02) = 0.179% HB2 HIS+ 14 - HE22 GLN 16 8.10 +/- 0.81 1.637% * 0.1777% (0.02 0.02 3.28) = 0.005% HB VAL 105 - HE22 GLN 16 11.91 +/- 2.43 0.540% * 0.1587% (0.02 0.02 0.02) = 0.001% HB2 LYS+ 108 - HE22 GLN 16 17.00 +/- 2.61 0.031% * 0.6878% (0.07 0.02 0.02) = 0.000% HB3 GLU- 109 - HE22 GLN 16 19.45 +/- 2.70 0.013% * 0.2431% (0.02 0.02 0.02) = 0.000% HG2 PRO 86 - HE22 GLN 16 20.27 +/- 2.88 0.011% * 0.2200% (0.02 0.02 0.02) = 0.000% HG3 PRO 116 - HE22 GLN 16 30.79 +/- 6.99 0.002% * 0.1587% (0.02 0.02 0.02) = 0.000% HB VAL 122 - HE22 GLN 16 46.88 +/-10.99 0.000% * 0.2200% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 289 (7.80, 7.80, 123.35 ppm): 3 diagonal assignments: * HN ALA 93 - HN ALA 93 (0.96) kept HE22 GLN 16 - HE22 GLN 16 (0.05) kept HE21 GLN 16 - HE21 GLN 16 (0.02) kept Peak 290 (1.37, 7.80, 123.35 ppm): 30 chemical-shift based assignments, quality = 0.679, support = 2.39, residual support = 8.4: QB ALA 91 - HN ALA 93 3.17 +/- 0.84 65.250% * 68.8901% (0.72 2.14 1.99) = 93.532% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 9.549% * 18.7713% (0.06 7.39 101.50) = 3.730% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 21.339% * 6.1140% (0.03 3.99 101.50) = 2.715% kept HG LEU 74 - HN ALA 93 8.21 +/- 1.25 0.981% * 0.4407% (0.50 0.02 0.02) = 0.009% HG13 ILE 19 - HN ALA 93 14.17 +/- 4.03 0.834% * 0.4309% (0.48 0.02 0.02) = 0.007% HB2 LYS+ 20 - HN ALA 93 15.73 +/- 4.79 0.178% * 0.7938% (0.89 0.02 0.02) = 0.003% HB3 LYS+ 20 - HN ALA 93 15.59 +/- 4.45 0.078% * 0.8832% (0.99 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN ALA 93 16.26 +/- 5.34 0.092% * 0.3322% (0.37 0.02 0.02) = 0.001% HG13 ILE 19 - HE22 GLN 16 9.33 +/- 2.01 0.417% * 0.0497% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE22 GLN 16 10.82 +/- 1.50 0.166% * 0.0916% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 20 - HE22 GLN 16 10.72 +/- 1.72 0.104% * 0.1019% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 93 16.81 +/- 4.74 0.034% * 0.2207% (0.25 0.02 0.02) = 0.000% HG13 ILE 19 - HE21 GLN 16 9.68 +/- 2.05 0.206% * 0.0300% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE21 GLN 16 11.29 +/- 1.49 0.102% * 0.0552% (0.06 0.02 0.02) = 0.000% QB ALA 91 - HE22 GLN 16 11.34 +/- 1.79 0.075% * 0.0741% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 20 - HE21 GLN 16 11.21 +/- 1.82 0.070% * 0.0614% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 20 - HE22 GLN 16 11.64 +/- 1.86 0.149% * 0.0255% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 20 - HE22 GLN 16 11.25 +/- 2.28 0.097% * 0.0383% (0.04 0.02 0.02) = 0.000% QB ALA 91 - HE21 GLN 16 11.24 +/- 1.69 0.073% * 0.0447% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 20 - HE21 GLN 16 11.74 +/- 2.58 0.082% * 0.0231% (0.03 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 93 19.28 +/- 3.48 0.002% * 0.8373% (0.94 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 93 22.26 +/- 5.43 0.003% * 0.4657% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 20 - HE21 GLN 16 12.14 +/- 2.18 0.106% * 0.0154% (0.02 0.02 0.02) = 0.000% QG2 THR 39 - HE22 GLN 16 18.10 +/- 2.41 0.003% * 0.0966% (0.11 0.02 0.02) = 0.000% QG2 THR 39 - HE21 GLN 16 18.04 +/- 2.47 0.003% * 0.0582% (0.07 0.02 0.02) = 0.000% HG3 ARG+ 22 - HE22 GLN 16 18.10 +/- 1.91 0.003% * 0.0537% (0.06 0.02 0.02) = 0.000% HG3 ARG+ 22 - HE21 GLN 16 18.58 +/- 1.93 0.003% * 0.0324% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN ALA 93 45.35 +/- 8.97 0.000% * 0.8171% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 120 - HE22 GLN 16 41.62 +/- 9.26 0.000% * 0.0942% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 120 - HE21 GLN 16 41.68 +/- 9.61 0.000% * 0.0568% (0.06 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.01 A, kept. Peak 291 (4.30, 7.80, 123.35 ppm): 21 chemical-shift based assignments, quality = 0.155, support = 6.48, residual support = 547.8: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 59.091% * 7.6432% (0.03 8.48 708.91) = 48.770% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 25.968% * 10.1510% (0.04 6.79 708.91) = 28.464% kept HA VAL 73 - HN ALA 93 7.80 +/- 2.72 3.812% * 30.7262% (0.82 1.11 0.14) = 12.648% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 3.680% * 12.6657% (0.09 3.98 3.84) = 5.032% kept HA LEU 90 - HN ALA 93 6.51 +/- 0.74 3.847% * 4.9577% (0.64 0.23 0.02) = 2.059% kept HD3 PRO 52 - HN ALA 93 8.96 +/- 1.27 0.667% * 25.5269% (0.38 1.97 0.02) = 1.838% kept HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 1.858% * 5.8235% (0.06 3.04 3.84) = 1.168% kept HA ILE 29 - HN ALA 93 20.23 +/- 5.55 0.162% * 0.6197% (0.92 0.02 0.02) = 0.011% HA PRO 104 - HN ALA 93 13.90 +/- 3.08 0.049% * 0.6654% (0.99 0.02 0.02) = 0.004% HA PRO 104 - HE22 GLN 16 10.65 +/- 1.91 0.286% * 0.0767% (0.11 0.02 0.02) = 0.002% HA PRO 104 - HE21 GLN 16 10.54 +/- 2.11 0.367% * 0.0463% (0.07 0.02 0.02) = 0.002% HA THR 106 - HN ALA 93 17.42 +/- 3.56 0.009% * 0.3010% (0.45 0.02 0.02) = 0.000% HA LEU 90 - HE22 GLN 16 15.87 +/- 2.38 0.047% * 0.0501% (0.07 0.02 0.02) = 0.000% HA ILE 29 - HE22 GLN 16 15.66 +/- 1.94 0.020% * 0.0715% (0.11 0.02 0.02) = 0.000% HA THR 106 - HE22 GLN 16 13.45 +/- 1.75 0.037% * 0.0347% (0.05 0.02 0.02) = 0.000% HA THR 106 - HE21 GLN 16 13.29 +/- 2.27 0.056% * 0.0209% (0.03 0.02 0.02) = 0.000% HA LEU 90 - HE21 GLN 16 15.75 +/- 2.02 0.023% * 0.0302% (0.04 0.02 0.02) = 0.000% HA ILE 29 - HE21 GLN 16 16.12 +/- 1.94 0.016% * 0.0431% (0.06 0.02 0.02) = 0.000% HA PRO 112 - HN ALA 93 28.35 +/- 4.39 0.001% * 0.4611% (0.68 0.02 0.02) = 0.000% HA PRO 112 - HE22 GLN 16 23.97 +/- 4.71 0.002% * 0.0532% (0.08 0.02 0.02) = 0.000% HA PRO 112 - HE21 GLN 16 23.98 +/- 5.17 0.002% * 0.0321% (0.05 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 292 (8.46, 7.80, 123.35 ppm): 18 chemical-shift based assignments, quality = 0.918, support = 3.25, residual support = 8.57: * T HN GLY 92 - HN ALA 93 2.45 +/- 0.19 93.190% * 99.1826% (0.92 10.00 3.25 8.57) = 99.998% kept T HN GLU- 18 - HE22 GLN 16 4.88 +/- 0.55 2.321% * 0.0603% (0.06 10.00 0.02 7.50) = 0.002% HN LEU 74 - HN ALA 93 8.00 +/- 2.22 0.343% * 0.0695% (0.64 1.00 0.02 0.02) = 0.000% HN LEU 74 - HE22 GLN 16 6.19 +/- 1.22 1.070% * 0.0080% (0.07 1.00 0.02 101.50) = 0.000% HN GLU- 18 - HE21 GLN 16 5.38 +/- 0.99 2.172% * 0.0036% (0.03 1.00 0.02 7.50) = 0.000% HN GLU- 18 - HN ALA 93 11.10 +/- 2.63 0.078% * 0.0523% (0.48 1.00 0.02 0.02) = 0.000% HN LEU 74 - HE21 GLN 16 5.94 +/- 1.10 0.774% * 0.0048% (0.04 1.00 0.02 101.50) = 0.000% T HN GLY 92 - HE22 GLN 16 11.91 +/- 2.14 0.016% * 0.1144% (0.11 10.00 0.02 0.02) = 0.000% T HN GLY 92 - HE21 GLN 16 11.79 +/- 1.95 0.016% * 0.0690% (0.06 10.00 0.02 0.02) = 0.000% T HN GLU- 107 - HE22 GLN 16 14.65 +/- 1.97 0.003% * 0.1239% (0.11 10.00 0.02 0.02) = 0.000% HN GLU- 107 - HN ALA 93 18.70 +/- 3.58 0.002% * 0.1074% (1.00 1.00 0.02 0.02) = 0.000% T HN GLU- 10 - HE22 GLN 16 14.35 +/- 1.93 0.003% * 0.0383% (0.04 10.00 0.02 0.02) = 0.000% HN GLU- 10 - HN ALA 93 20.10 +/- 4.71 0.003% * 0.0332% (0.31 1.00 0.02 0.02) = 0.000% HN GLU- 107 - HE21 GLN 16 14.51 +/- 2.45 0.005% * 0.0075% (0.07 1.00 0.02 0.02) = 0.000% HN GLU- 10 - HE21 GLN 16 14.99 +/- 2.24 0.003% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HN LYS+ 113 - HN ALA 93 29.84 +/- 4.73 0.000% * 0.1037% (0.96 1.00 0.02 0.02) = 0.000% HN LYS+ 113 - HE22 GLN 16 25.30 +/- 5.21 0.000% * 0.0120% (0.11 1.00 0.02 0.02) = 0.000% HN LYS+ 113 - HE21 GLN 16 25.34 +/- 5.70 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 293 (3.96, 7.80, 123.35 ppm): 27 chemical-shift based assignments, quality = 0.756, support = 2.44, residual support = 104.5: * O HA ALA 93 - HN ALA 93 2.90 +/- 0.06 46.709% * 32.4147% (1.00 1.32 0.95) = 72.277% kept O HA1 GLY 92 - HN ALA 93 3.32 +/- 0.11 20.121% * 13.6105% (0.22 2.48 8.57) = 13.073% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 24.776% * 9.1814% (0.04 8.48 708.91) = 10.859% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 6.238% * 12.1939% (0.07 6.79 708.91) = 3.631% kept HD3 PRO 52 - HN ALA 93 8.96 +/- 1.27 0.105% * 30.6642% (0.63 1.97 0.02) = 0.153% HB3 SER 77 - HN ALA 93 11.86 +/- 3.05 0.132% * 0.4719% (0.95 0.02 0.02) = 0.003% HA ALA 93 - HE22 GLN 16 8.98 +/- 1.93 0.346% * 0.0569% (0.11 0.02 0.02) = 0.001% HB THR 95 - HN ALA 93 7.65 +/- 1.06 0.173% * 0.1097% (0.22 0.02 0.02) = 0.001% HA ILE 48 - HN ALA 93 12.68 +/- 4.15 0.166% * 0.0687% (0.14 0.02 0.02) = 0.001% HA ALA 93 - HE21 GLN 16 8.75 +/- 1.84 0.183% * 0.0343% (0.07 0.02 0.02) = 0.000% HB3 SER 77 - HE22 GLN 16 10.96 +/- 2.75 0.082% * 0.0544% (0.11 0.02 0.02) = 0.000% HA LYS+ 44 - HN ALA 93 16.41 +/- 4.43 0.009% * 0.4837% (0.98 0.02 0.02) = 0.000% HB THR 95 - HE21 GLN 16 8.52 +/- 1.61 0.437% * 0.0076% (0.02 0.02 0.02) = 0.000% HB3 SER 77 - HE21 GLN 16 10.79 +/- 2.38 0.060% * 0.0328% (0.07 0.02 0.02) = 0.000% HB THR 95 - HE22 GLN 16 8.73 +/- 1.63 0.130% * 0.0127% (0.03 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.016% * 0.0558% (0.11 0.02 0.02) = 0.000% HA ILE 48 - HE21 GLN 16 10.22 +/- 2.31 0.165% * 0.0048% (0.01 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.022% * 0.0336% (0.07 0.02 0.02) = 0.000% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.060% * 0.0079% (0.02 0.02 0.02) = 0.000% HA1 GLY 92 - HE22 GLN 16 11.28 +/- 2.21 0.029% * 0.0127% (0.03 0.02 0.02) = 0.000% HA1 GLY 92 - HE21 GLN 16 11.17 +/- 1.98 0.040% * 0.0076% (0.02 0.02 0.02) = 0.000% HA1 GLY 114 - HN ALA 93 33.07 +/- 4.93 0.000% * 0.3189% (0.64 0.02 0.02) = 0.000% HA1 GLY 114 - HE22 GLN 16 28.53 +/- 5.77 0.000% * 0.0368% (0.07 0.02 0.02) = 0.000% HA1 GLY 114 - HE21 GLN 16 28.58 +/- 6.30 0.000% * 0.0222% (0.04 0.02 0.02) = 0.000% HA VAL 122 - HN ALA 93 49.71 +/-10.80 0.000% * 0.0863% (0.17 0.02 0.02) = 0.000% HA VAL 122 - HE22 GLN 16 46.15 +/-10.64 0.000% * 0.0100% (0.02 0.02 0.02) = 0.000% HA VAL 122 - HE21 GLN 16 46.20 +/-10.94 0.000% * 0.0060% (0.01 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 294 (3.81, 7.80, 123.35 ppm): 27 chemical-shift based assignments, quality = 0.467, support = 3.81, residual support = 180.3: O HA2 GLY 92 - HN ALA 93 3.37 +/- 0.10 46.950% * 36.1521% (0.60 2.48 8.57) = 74.915% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 36.481% * 10.4856% (0.05 8.48 708.91) = 16.884% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 12.441% * 13.9260% (0.08 6.79 708.91) = 7.647% kept HD3 PRO 52 - HN ALA 93 8.96 +/- 1.27 0.286% * 35.0200% (0.74 1.97 0.02) = 0.443% HA VAL 13 - HE22 GLN 16 6.18 +/- 0.93 1.665% * 1.4241% (0.05 1.15 1.90) = 0.105% HA ILE 48 - HN ALA 93 12.68 +/- 4.15 0.223% * 0.3212% (0.66 0.02 0.02) = 0.003% HA GLU- 45 - HN ALA 93 15.15 +/- 3.80 0.068% * 0.4795% (0.99 0.02 0.02) = 0.001% HA VAL 13 - HE21 GLN 16 6.92 +/- 1.20 1.063% * 0.0150% (0.03 0.02 1.90) = 0.001% HA VAL 13 - HN ALA 93 13.71 +/- 4.07 0.059% * 0.2155% (0.45 0.02 0.02) = 0.001% HA ILE 48 - HE21 GLN 16 10.22 +/- 2.31 0.374% * 0.0223% (0.05 0.02 0.02) = 0.000% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.134% * 0.0370% (0.08 0.02 0.02) = 0.000% HA LYS+ 44 - HN ALA 93 16.41 +/- 4.43 0.019% * 0.1922% (0.40 0.02 0.02) = 0.000% HA2 GLY 92 - HE22 GLN 16 11.94 +/- 2.16 0.056% * 0.0336% (0.07 0.02 0.02) = 0.000% HB3 SER 41 - HN ALA 93 20.40 +/- 4.81 0.004% * 0.4764% (0.99 0.02 0.02) = 0.000% HA GLU- 45 - HE22 GLN 16 13.46 +/- 2.44 0.022% * 0.0553% (0.11 0.02 0.02) = 0.000% HA2 GLY 92 - HE21 GLN 16 11.81 +/- 1.89 0.051% * 0.0203% (0.04 0.02 0.02) = 0.000% HA GLU- 45 - HE21 GLN 16 13.28 +/- 2.56 0.023% * 0.0334% (0.07 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.031% * 0.0222% (0.05 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.041% * 0.0134% (0.03 0.02 0.02) = 0.000% HD3 PRO 112 - HN ALA 93 27.54 +/- 4.04 0.000% * 0.4310% (0.89 0.02 0.02) = 0.000% HB3 SER 41 - HE22 GLN 16 19.29 +/- 3.82 0.003% * 0.0549% (0.11 0.02 0.02) = 0.000% HB3 SER 41 - HE21 GLN 16 19.21 +/- 3.77 0.003% * 0.0331% (0.07 0.02 0.02) = 0.000% HD3 PRO 112 - HE22 GLN 16 22.94 +/- 4.37 0.001% * 0.0497% (0.10 0.02 0.02) = 0.000% HD3 PRO 112 - HE21 GLN 16 22.99 +/- 4.77 0.001% * 0.0300% (0.06 0.02 0.02) = 0.000% HD3 PRO 116 - HN ALA 93 35.84 +/- 5.76 0.000% * 0.3848% (0.80 0.02 0.02) = 0.000% HD3 PRO 116 - HE22 GLN 16 31.31 +/- 6.36 0.000% * 0.0444% (0.09 0.02 0.02) = 0.000% HD3 PRO 116 - HE21 GLN 16 31.41 +/- 6.77 0.000% * 0.0268% (0.06 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 295 (8.23, 7.80, 123.35 ppm): 36 chemical-shift based assignments, quality = 0.857, support = 2.86, residual support = 3.81: * HN VAL 94 - HN ALA 93 4.46 +/- 0.18 69.904% * 83.7184% (0.86 1.00 2.88 3.83) = 99.350% kept HN VAL 94 - HE22 GLN 16 7.29 +/- 1.58 8.068% * 4.2338% (0.10 1.00 1.26 8.03) = 0.580% HN LEU 67 - HN ALA 93 10.40 +/- 2.86 2.111% * 0.4600% (0.68 1.00 0.02 0.02) = 0.016% T HN GLU- 45 - HN ALA 93 16.49 +/- 3.95 0.158% * 4.0615% (0.60 10.00 0.02 0.02) = 0.011% T HN SER 49 - HE21 GLN 16 10.51 +/- 1.67 0.866% * 0.4300% (0.06 10.00 0.02 0.02) = 0.006% HN VAL 94 - HE21 GLN 16 7.00 +/- 1.57 9.054% * 0.0404% (0.06 1.00 0.02 8.03) = 0.006% T HN GLU- 12 - HE22 GLN 16 10.14 +/- 1.22 0.789% * 0.4373% (0.06 10.00 0.02 0.02) = 0.006% HN SER 49 - HN ALA 93 12.97 +/- 3.31 0.504% * 0.6181% (0.92 1.00 0.02 0.02) = 0.005% HN LYS+ 81 - HN ALA 93 13.99 +/- 3.33 0.335% * 0.4600% (0.68 1.00 0.02 0.02) = 0.003% T HN GLU- 12 - HE21 GLN 16 10.83 +/- 1.29 0.494% * 0.2637% (0.04 10.00 0.02 0.02) = 0.002% HN VAL 105 - HN ALA 93 14.40 +/- 2.99 0.212% * 0.5593% (0.83 1.00 0.02 0.02) = 0.002% HN GLU- 12 - HN ALA 93 16.39 +/- 4.39 0.275% * 0.3791% (0.56 1.00 0.02 0.02) = 0.002% HN GLY 58 - HN ALA 93 15.14 +/- 3.14 0.189% * 0.5362% (0.80 1.00 0.02 0.02) = 0.002% HN ALA 11 - HN ALA 93 18.09 +/- 4.76 0.187% * 0.4600% (0.68 1.00 0.02 0.02) = 0.001% HN SER 49 - HE22 GLN 16 10.68 +/- 1.83 1.017% * 0.0713% (0.11 1.00 0.02 0.02) = 0.001% HN VAL 105 - HE21 GLN 16 10.70 +/- 2.41 1.792% * 0.0389% (0.06 1.00 0.02 0.02) = 0.001% T HN GLU- 45 - HE22 GLN 16 14.74 +/- 2.49 0.132% * 0.4685% (0.07 10.00 0.02 0.02) = 0.001% HN VAL 105 - HE22 GLN 16 10.81 +/- 2.04 0.822% * 0.0645% (0.10 1.00 0.02 0.02) = 0.001% T HN GLU- 45 - HE21 GLN 16 14.62 +/- 2.50 0.137% * 0.2825% (0.04 10.00 0.02 0.02) = 0.001% HN LEU 67 - HE22 GLN 16 10.66 +/- 1.66 0.681% * 0.0531% (0.08 1.00 0.02 0.02) = 0.001% HN LEU 67 - HE21 GLN 16 10.19 +/- 1.73 1.065% * 0.0320% (0.05 1.00 0.02 0.02) = 0.001% T HN LYS+ 81 - HE21 GLN 16 15.32 +/- 1.47 0.052% * 0.3200% (0.05 10.00 0.02 0.02) = 0.000% T HN THR 106 - HE21 GLN 16 13.21 +/- 2.36 0.188% * 0.0816% (0.01 10.00 0.02 0.02) = 0.000% HN ALA 11 - HE22 GLN 16 11.77 +/- 1.45 0.278% * 0.0531% (0.08 1.00 0.02 0.02) = 0.000% HN THR 106 - HN ALA 93 16.94 +/- 3.59 0.072% * 0.1173% (0.17 1.00 0.02 0.02) = 0.000% HN ALA 11 - HE21 GLN 16 12.45 +/- 1.63 0.198% * 0.0320% (0.05 1.00 0.02 0.02) = 0.000% HN GLY 58 - HE22 GLN 16 13.92 +/- 1.64 0.102% * 0.0618% (0.09 1.00 0.02 0.02) = 0.000% HN GLY 58 - HE21 GLN 16 13.47 +/- 1.59 0.118% * 0.0373% (0.06 1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HE22 GLN 16 15.42 +/- 1.65 0.049% * 0.0531% (0.08 1.00 0.02 0.02) = 0.000% HN THR 106 - HE22 GLN 16 13.34 +/- 1.97 0.144% * 0.0135% (0.02 1.00 0.02 0.02) = 0.000% T HN MET 118 - HE22 GLN 16 36.18 +/- 7.50 0.001% * 0.5609% (0.08 10.00 0.02 0.02) = 0.000% T HN MET 118 - HE21 GLN 16 36.26 +/- 7.82 0.001% * 0.3382% (0.05 10.00 0.02 0.02) = 0.000% HN MET 118 - HN ALA 93 40.31 +/- 7.20 0.000% * 0.4862% (0.72 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HN ALA 93 37.77 +/- 6.61 0.000% * 0.1491% (0.22 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HE22 GLN 16 33.58 +/- 7.33 0.002% * 0.0172% (0.03 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HE21 GLN 16 33.66 +/- 7.70 0.002% * 0.0104% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.04 A, kept. Peak 296 (4.20, 7.80, 123.35 ppm): 39 chemical-shift based assignments, quality = 0.0554, support = 7.4, residual support = 656.2: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 59.193% * 12.9008% (0.03 8.48 708.91) = 57.986% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 26.567% * 17.1336% (0.05 6.79 708.91) = 34.564% kept HA VAL 73 - HN ALA 93 7.80 +/- 2.72 3.735% * 12.4774% (0.23 1.11 0.14) = 3.539% kept HD3 PRO 52 - HN ALA 93 8.96 +/- 1.27 0.677% * 43.0862% (0.46 1.97 0.02) = 2.214% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 3.382% * 5.1433% (0.03 3.98 3.84) = 1.321% kept HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 1.851% * 2.3648% (0.02 3.04 3.84) = 0.332% HA ASP- 82 - HN ALA 93 13.14 +/- 3.29 0.125% * 0.9010% (0.94 0.02 0.02) = 0.009% HB3 HIS+ 14 - HE22 GLN 16 8.13 +/- 1.16 1.535% * 0.0711% (0.07 0.02 3.28) = 0.008% HA ALA 11 - HN ALA 93 17.94 +/- 4.51 0.124% * 0.5011% (0.52 0.02 0.02) = 0.005% HB3 SER 49 - HN ALA 93 13.19 +/- 3.68 0.194% * 0.2940% (0.31 0.02 0.02) = 0.004% HA GLU- 12 - HN ALA 93 16.23 +/- 4.56 0.153% * 0.3249% (0.34 0.02 0.02) = 0.004% HB3 HIS+ 14 - HN ALA 93 14.97 +/- 4.48 0.068% * 0.6162% (0.64 0.02 0.02) = 0.003% HB3 HIS+ 14 - HE21 GLN 16 8.89 +/- 1.28 0.693% * 0.0429% (0.04 0.02 3.28) = 0.002% HA GLU- 64 - HN ALA 93 16.35 +/- 4.08 0.031% * 0.9440% (0.99 0.02 0.02) = 0.002% HA LYS+ 44 - HN ALA 93 16.41 +/- 4.43 0.059% * 0.2474% (0.26 0.02 0.02) = 0.001% HA GLU- 12 - HE22 GLN 16 9.92 +/- 1.46 0.370% * 0.0375% (0.04 0.02 0.02) = 0.001% HA GLU- 12 - HE21 GLN 16 10.63 +/- 1.75 0.309% * 0.0226% (0.02 0.02 0.02) = 0.001% HA ALA 11 - HE22 GLN 16 11.49 +/- 1.38 0.116% * 0.0578% (0.06 0.02 0.02) = 0.001% HA ALA 42 - HN ALA 93 18.63 +/- 4.03 0.026% * 0.2375% (0.25 0.02 0.02) = 0.000% HB3 SER 49 - HE22 GLN 16 10.47 +/- 1.54 0.170% * 0.0339% (0.04 0.02 0.02) = 0.000% HB3 SER 49 - HE21 GLN 16 10.43 +/- 1.57 0.227% * 0.0204% (0.02 0.02 0.02) = 0.000% HA ASP- 82 - HE22 GLN 16 15.06 +/- 2.79 0.036% * 0.1039% (0.11 0.02 0.02) = 0.000% HA ALA 11 - HE21 GLN 16 12.21 +/- 1.58 0.077% * 0.0349% (0.04 0.02 0.02) = 0.000% HA ASP- 82 - HE21 GLN 16 14.97 +/- 2.69 0.039% * 0.0627% (0.07 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.083% * 0.0285% (0.03 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.094% * 0.0172% (0.02 0.02 0.02) = 0.000% HA GLU- 109 - HN ALA 93 23.18 +/- 3.89 0.001% * 0.6916% (0.72 0.02 0.02) = 0.000% HA GLU- 109 - HE22 GLN 16 19.11 +/- 3.37 0.008% * 0.0798% (0.08 0.02 0.02) = 0.000% HA GLU- 109 - HE21 GLN 16 19.17 +/- 3.71 0.011% * 0.0481% (0.05 0.02 0.02) = 0.000% HA GLU- 64 - HE22 GLN 16 18.04 +/- 1.69 0.005% * 0.1089% (0.11 0.02 0.02) = 0.000% HA GLU- 64 - HE21 GLN 16 17.57 +/- 1.86 0.006% * 0.0657% (0.07 0.02 0.02) = 0.000% HA ALA 42 - HE22 GLN 16 17.17 +/- 2.73 0.010% * 0.0274% (0.03 0.02 0.02) = 0.000% HA LYS+ 110 - HN ALA 93 25.36 +/- 3.87 0.001% * 0.2648% (0.28 0.02 0.02) = 0.000% HA ALA 42 - HE21 GLN 16 17.06 +/- 2.80 0.011% * 0.0165% (0.02 0.02 0.02) = 0.000% HA LYS+ 110 - HE22 GLN 16 20.97 +/- 3.81 0.006% * 0.0305% (0.03 0.02 0.02) = 0.000% HA LYS+ 110 - HE21 GLN 16 21.06 +/- 4.17 0.007% * 0.0184% (0.02 0.02 0.02) = 0.000% HA MET 126 - HN ALA 93 59.43 +/-11.74 0.000% * 0.7956% (0.83 0.02 0.02) = 0.000% HA MET 126 - HE22 GLN 16 56.11 +/-11.18 0.000% * 0.0918% (0.10 0.02 0.02) = 0.000% HA MET 126 - HE21 GLN 16 56.16 +/-11.41 0.000% * 0.0553% (0.06 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 297 (7.58, 7.59, 122.90 ppm): 2 diagonal assignments: * HN LYS+ 78 - HN LYS+ 78 (0.92) kept HE21 GLN 16 - HE21 GLN 16 (0.19) kept Peak 298 (8.15, 7.59, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.345, support = 6.15, residual support = 49.9: O T HE22 GLN 16 - HE21 GLN 16 1.73 +/- 0.00 97.588% * 4.3005% (0.04 10.00 7.93 74.32) = 64.753% kept * T HN SER 77 - HN LYS+ 78 3.54 +/- 0.54 2.403% * 95.0488% (0.90 10.00 2.86 4.90) = 35.247% kept T HN SER 77 - HE21 GLN 16 10.35 +/- 2.07 0.007% * 0.2476% (0.24 10.00 0.02 0.02) = 0.000% HE22 GLN 16 - HN LYS+ 78 13.00 +/- 2.64 0.002% * 0.0165% (0.16 1.00 0.02 0.02) = 0.000% T HN GLY 26 - HN LYS+ 78 27.80 +/- 6.99 0.000% * 0.1496% (0.14 10.00 0.02 0.02) = 0.000% T HN SER 41 - HE21 GLN 16 19.73 +/- 3.25 0.000% * 0.1430% (0.14 10.00 0.02 0.02) = 0.000% T HN GLY 26 - HE21 GLN 16 21.35 +/- 3.05 0.000% * 0.0390% (0.04 10.00 0.02 0.02) = 0.000% HN SER 41 - HN LYS+ 78 28.04 +/- 4.35 0.000% * 0.0549% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 299 (2.38, 7.59, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.15, support = 8.48, residual support = 708.9: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 97.372% * 95.4815% (0.15 8.48 708.91) = 99.993% kept HG2 GLU- 18 - HE21 GLN 16 8.24 +/- 1.41 2.237% * 0.1758% (0.12 0.02 7.50) = 0.004% HD3 PRO 52 - HN LYS+ 78 12.53 +/- 1.84 0.188% * 0.8647% (0.58 0.02 0.02) = 0.002% HG2 GLU- 18 - HN LYS+ 78 17.01 +/- 3.80 0.059% * 0.6749% (0.45 0.02 0.02) = 0.000% HB3 ASP- 28 - HE21 GLN 16 14.99 +/- 2.48 0.068% * 0.3335% (0.22 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.059% * 0.2459% (0.16 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 78 18.95 +/- 3.55 0.012% * 0.9437% (0.63 0.02 0.02) = 0.000% HB3 ASP- 28 - HN LYS+ 78 22.18 +/- 5.64 0.005% * 1.2800% (0.85 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.15 A, kept. Peak 300 (4.53, 7.59, 122.90 ppm): 16 chemical-shift based assignments, quality = 0.835, support = 3.02, residual support = 54.6: * O HA LYS+ 78 - HN LYS+ 78 2.51 +/- 0.30 63.275% * 65.3483% (0.92 2.56 5.51) = 89.618% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 21.297% * 14.3733% (0.06 8.48 708.91) = 6.634% kept HA LEU 17 - HE21 GLN 16 3.81 +/- 0.98 13.477% * 12.7288% (0.11 4.28 71.67) = 3.718% kept HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.180% * 5.6769% (0.07 3.04 3.84) = 0.022% HA THR 79 - HN LYS+ 78 4.97 +/- 0.29 1.351% * 0.2096% (0.38 0.02 7.08) = 0.006% HA VAL 73 - HN LYS+ 78 9.47 +/- 2.38 0.353% * 0.1436% (0.26 0.02 0.02) = 0.001% HA LEU 17 - HN LYS+ 78 13.27 +/- 2.84 0.012% * 0.2286% (0.41 0.02 0.02) = 0.000% HA LYS+ 55 - HN LYS+ 78 15.66 +/- 3.83 0.011% * 0.1913% (0.35 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 78 12.53 +/- 1.84 0.010% * 0.1302% (0.24 0.02 0.02) = 0.000% HA LYS+ 55 - HE21 GLN 16 10.54 +/- 1.09 0.017% * 0.0498% (0.09 0.02 0.02) = 0.000% HA GLU- 10 - HN LYS+ 78 19.25 +/- 5.24 0.002% * 0.3896% (0.71 0.02 0.02) = 0.000% HA GLU- 10 - HE21 GLN 16 13.68 +/- 2.07 0.006% * 0.1015% (0.18 0.02 0.02) = 0.000% HA LYS+ 78 - HE21 GLN 16 15.05 +/- 2.33 0.003% * 0.1328% (0.24 0.02 0.02) = 0.000% HB THR 46 - HE21 GLN 16 13.98 +/- 2.17 0.004% * 0.0498% (0.09 0.02 0.02) = 0.000% HA THR 79 - HE21 GLN 16 15.01 +/- 1.57 0.003% * 0.0546% (0.10 0.02 0.02) = 0.000% HB THR 46 - HN LYS+ 78 22.53 +/- 3.72 0.000% * 0.1913% (0.35 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 301 (1.62, 7.59, 122.90 ppm): 24 chemical-shift based assignments, quality = 0.515, support = 4.01, residual support = 129.1: * HG3 LYS+ 78 - HN LYS+ 78 4.24 +/- 0.59 17.877% * 57.8778% (0.91 2.45 5.51) = 49.937% kept HB3 LEU 17 - HE21 GLN 16 3.85 +/- 1.21 36.941% * 16.7273% (0.14 4.75 71.67) = 29.823% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 35.659% * 8.5586% (0.04 8.48 708.91) = 14.730% kept HG12 ILE 101 - HE21 GLN 16 5.58 +/- 1.75 9.115% * 12.5144% (0.22 2.18 9.27) = 5.506% kept HG12 ILE 101 - HN LYS+ 78 11.84 +/- 3.10 0.082% * 0.4408% (0.85 0.02 0.02) = 0.002% HB3 LEU 17 - HN LYS+ 78 12.49 +/- 3.00 0.060% * 0.2704% (0.52 0.02 0.02) = 0.001% HB ILE 100 - HN LYS+ 78 14.42 +/- 4.80 0.031% * 0.4517% (0.87 0.02 0.02) = 0.001% HB2 LEU 67 - HE21 GLN 16 11.65 +/- 1.96 0.088% * 0.1148% (0.22 0.02 0.02) = 0.000% HB ILE 100 - HE21 GLN 16 11.00 +/- 2.07 0.052% * 0.1177% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LYS+ 78 19.22 +/- 6.03 0.008% * 0.3650% (0.71 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 78 12.53 +/- 1.84 0.030% * 0.0775% (0.15 0.02 0.02) = 0.000% HB2 LEU 67 - HN LYS+ 78 18.37 +/- 2.92 0.005% * 0.4408% (0.85 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LYS+ 78 18.93 +/- 5.90 0.006% * 0.3468% (0.67 0.02 0.02) = 0.000% HD3 LYS+ 32 - HE21 GLN 16 14.84 +/- 3.00 0.023% * 0.0558% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE21 GLN 16 15.82 +/- 3.02 0.009% * 0.1233% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE21 GLN 16 21.17 +/- 4.88 0.004% * 0.0903% (0.17 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 78 27.27 +/- 6.04 0.001% * 0.4142% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE21 GLN 16 21.37 +/- 4.54 0.002% * 0.0951% (0.18 0.02 0.02) = 0.000% HG LEU 23 - HE21 GLN 16 20.09 +/- 1.51 0.001% * 0.1079% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LYS+ 78 24.16 +/- 3.73 0.000% * 0.2141% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 22 - HE21 GLN 16 17.44 +/- 1.64 0.004% * 0.0192% (0.04 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN LYS+ 78 24.70 +/- 5.40 0.001% * 0.0737% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN LYS+ 78 41.06 +/- 9.64 0.000% * 0.3989% (0.77 0.02 0.02) = 0.000% HD2 LYS+ 120 - HE21 GLN 16 43.04 +/-10.28 0.000% * 0.1039% (0.20 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 302 (2.15, 7.59, 122.90 ppm): 26 chemical-shift based assignments, quality = 0.627, support = 4.04, residual support = 148.4: * O HB3 LYS+ 78 - HN LYS+ 78 3.02 +/- 0.67 40.084% * 55.7255% (0.83 2.80 5.51) = 72.091% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 27.029% * 22.3377% (0.11 8.48 708.91) = 19.486% kept O HG3 GLN 16 - HE21 GLN 16 3.90 +/- 0.48 12.667% * 13.4109% (0.14 4.10 74.32) = 5.482% kept O HG2 GLN 16 - HE21 GLN 16 3.68 +/- 0.40 16.269% * 5.5694% (0.05 4.87 74.32) = 2.924% kept HG2 PRO 104 - HE21 GLN 16 8.29 +/- 2.42 1.944% * 0.0926% (0.19 0.02 0.02) = 0.006% HG2 PRO 104 - HN LYS+ 78 9.08 +/- 3.19 0.386% * 0.3553% (0.74 0.02 0.02) = 0.004% HB3 GLU- 75 - HN LYS+ 78 7.30 +/- 1.41 0.268% * 0.2621% (0.55 0.02 0.02) = 0.002% HB2 ASP- 82 - HN LYS+ 78 7.34 +/- 1.78 0.461% * 0.1370% (0.28 0.02 0.57) = 0.002% HB3 GLU- 75 - HE21 GLN 16 8.29 +/- 2.10 0.330% * 0.0683% (0.14 0.02 0.19) = 0.001% HG3 GLN 102 - HN LYS+ 78 12.50 +/- 3.73 0.037% * 0.3048% (0.63 0.02 0.02) = 0.000% HB3 PRO 104 - HN LYS+ 78 10.23 +/- 3.07 0.141% * 0.0777% (0.16 0.02 0.02) = 0.000% HG2 GLN 102 - HN LYS+ 78 12.51 +/- 4.02 0.031% * 0.1514% (0.31 0.02 0.02) = 0.000% HG3 GLN 16 - HN LYS+ 78 13.85 +/- 3.41 0.018% * 0.2512% (0.52 0.02 0.02) = 0.000% HB VAL 47 - HE21 GLN 16 12.87 +/- 3.05 0.061% * 0.0563% (0.12 0.02 0.02) = 0.000% HG3 GLN 102 - HE21 GLN 16 11.04 +/- 2.37 0.042% * 0.0794% (0.17 0.02 0.02) = 0.000% HB3 PRO 104 - HE21 GLN 16 9.68 +/- 2.35 0.144% * 0.0202% (0.04 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 78 12.53 +/- 1.84 0.014% * 0.2023% (0.42 0.02 0.02) = 0.000% HG2 GLN 16 - HN LYS+ 78 13.96 +/- 3.29 0.016% * 0.0878% (0.18 0.02 0.02) = 0.000% HG2 GLN 102 - HE21 GLN 16 11.26 +/- 1.90 0.027% * 0.0394% (0.08 0.02 0.02) = 0.000% HB2 ASP- 28 - HN LYS+ 78 22.16 +/- 5.78 0.003% * 0.2160% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 78 - HE21 GLN 16 14.25 +/- 2.62 0.006% * 0.1037% (0.22 0.02 0.02) = 0.000% HB2 ASP- 28 - HE21 GLN 16 15.27 +/- 2.20 0.006% * 0.0563% (0.12 0.02 0.02) = 0.000% HB2 ASP- 82 - HE21 GLN 16 14.16 +/- 2.71 0.009% * 0.0357% (0.07 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 78 18.95 +/- 3.55 0.001% * 0.1137% (0.24 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.005% * 0.0296% (0.06 0.02 0.02) = 0.000% HB VAL 47 - HN LYS+ 78 21.02 +/- 3.05 0.001% * 0.2160% (0.45 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.37, 7.59, 122.90 ppm): 22 chemical-shift based assignments, quality = 0.0934, support = 4.52, residual support = 91.3: HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 43.068% * 57.0776% (0.12 3.99 101.50) = 66.616% kept HB2 LEU 17 - HE21 GLN 16 4.01 +/- 1.19 49.788% * 24.5261% (0.04 5.62 71.67) = 33.092% kept QB ALA 91 - HN LYS+ 78 12.47 +/- 4.42 5.483% * 1.8122% (0.77 0.02 0.02) = 0.269% HG LEU 74 - HN LYS+ 78 10.49 +/- 1.86 0.208% * 1.0986% (0.47 0.02 0.02) = 0.006% HG13 ILE 19 - HE21 GLN 16 9.68 +/- 2.05 0.450% * 0.3428% (0.15 0.02 0.02) = 0.004% HB3 LYS+ 20 - HE21 GLN 16 11.21 +/- 1.82 0.156% * 0.5603% (0.24 0.02 0.02) = 0.002% QB ALA 91 - HE21 GLN 16 11.24 +/- 1.69 0.165% * 0.4721% (0.20 0.02 0.02) = 0.002% HB2 LYS+ 20 - HE21 GLN 16 11.29 +/- 1.49 0.138% * 0.4526% (0.19 0.02 0.02) = 0.002% HG3 ARG+ 22 - HN LYS+ 78 25.60 +/- 6.16 0.036% * 1.4035% (0.60 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN LYS+ 78 19.31 +/- 3.94 0.018% * 2.1504% (0.91 0.02 0.02) = 0.001% HD3 LYS+ 20 - HE21 GLN 16 11.74 +/- 2.58 0.206% * 0.1572% (0.07 0.02 0.02) = 0.001% HG3 LYS+ 20 - HE21 GLN 16 12.14 +/- 2.18 0.148% * 0.1928% (0.08 0.02 0.02) = 0.001% HB2 LEU 17 - HN LYS+ 78 12.52 +/- 3.01 0.082% * 0.3348% (0.14 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN LYS+ 78 19.60 +/- 4.07 0.009% * 1.7373% (0.74 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 78 19.48 +/- 4.62 0.014% * 0.6032% (0.26 0.02 0.02) = 0.000% HG13 ILE 19 - HN LYS+ 78 19.15 +/- 3.87 0.006% * 1.3159% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN LYS+ 78 20.14 +/- 4.54 0.007% * 0.7401% (0.31 0.02 0.02) = 0.000% QG2 THR 39 - HE21 GLN 16 18.04 +/- 2.47 0.010% * 0.4903% (0.21 0.02 0.02) = 0.000% QG2 THR 39 - HN LYS+ 78 24.92 +/- 3.92 0.002% * 1.8820% (0.80 0.02 0.02) = 0.000% HG3 ARG+ 22 - HE21 GLN 16 18.58 +/- 1.93 0.005% * 0.3657% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN LYS+ 78 39.61 +/- 9.23 0.000% * 1.8122% (0.77 0.02 0.02) = 0.000% HB2 LYS+ 120 - HE21 GLN 16 41.68 +/- 9.61 0.000% * 0.4721% (0.20 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 304 (6.73, 7.59, 122.90 ppm): 4 chemical-shift based assignments, quality = 0.188, support = 1.35, residual support = 3.46: HZ3 TRP 51 - HE21 GLN 16 7.74 +/- 2.22 37.368% * 86.1791% (0.13 1.51 3.66) = 89.496% kept QE TYR 83 - HN LYS+ 78 7.41 +/- 2.34 43.374% * 7.4822% (0.83 0.02 2.04) = 9.019% kept HZ3 TRP 51 - HN LYS+ 78 15.30 +/- 4.43 6.505% * 4.3894% (0.49 0.02 0.02) = 0.794% QE TYR 83 - HE21 GLN 16 9.55 +/- 2.08 12.753% * 1.9493% (0.22 0.02 0.02) = 0.691% Distance limit 4.99 A violated in 12 structures by 1.14 A, eliminated. Peak unassigned. Peak 305 (4.76, 8.28, 122.94 ppm): 9 chemical-shift based assignments, quality = 0.0528, support = 0.972, residual support = 1.52: O HA HIS+ 7 - HN HIS+ 7 2.80 +/- 0.15 91.216% * 31.0361% (0.04 1.00 1.79) = 83.626% kept HA HIS+ 5 - HN HIS+ 7 4.30 +/- 0.44 8.779% * 63.1410% (0.10 0.83 0.13) = 16.373% kept HA ASN 15 - HN HIS+ 7 18.13 +/- 3.15 0.003% * 0.6830% (0.05 0.02 0.02) = 0.000% HA VAL 40 - HN HIS+ 7 29.25 +/- 7.57 0.001% * 1.5785% (0.11 0.02 0.02) = 0.000% HA MET 118 - HN HIS+ 7 40.37 +/-14.45 0.000% * 1.4571% (0.10 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 7 21.58 +/- 2.88 0.001% * 0.2791% (0.02 0.02 0.02) = 0.000% HA LYS+ 113 - HN HIS+ 7 30.21 +/-11.93 0.001% * 0.3187% (0.02 0.02 0.02) = 0.000% HA PRO 116 - HN HIS+ 7 35.77 +/-13.12 0.000% * 0.6207% (0.04 0.02 0.02) = 0.000% HA ASP- 115 - HN HIS+ 7 34.72 +/-12.15 0.000% * 0.8858% (0.06 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 306 (4.27, 8.28, 122.94 ppm): 18 chemical-shift based assignments, quality = 0.0723, support = 1.03, residual support = 5.14: HA HIS+ 4 - HN HIS+ 7 3.88 +/- 0.63 70.279% * 66.0627% (0.08 1.04 4.78) = 93.789% kept HA HIS+ 8 - HN HIS+ 7 4.76 +/- 0.52 29.492% * 10.4162% (0.02 0.74 10.52) = 6.206% kept HA LYS+ 108 - HN HIS+ 7 24.16 +/-11.31 0.129% * 0.9353% (0.06 0.02 0.02) = 0.002% HA ALA 91 - HN HIS+ 7 25.23 +/- 6.10 0.043% * 1.7426% (0.10 0.02 0.02) = 0.002% HA THR 106 - HN HIS+ 7 23.13 +/- 7.96 0.018% * 0.8577% (0.05 0.02 0.02) = 0.000% HA GLU- 18 - HN HIS+ 7 20.98 +/- 3.75 0.007% * 1.8710% (0.11 0.02 0.02) = 0.000% HA GLU- 75 - HN HIS+ 7 22.40 +/- 5.03 0.004% * 2.0449% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN HIS+ 7 23.10 +/- 3.54 0.003% * 1.8096% (0.11 0.02 0.02) = 0.000% HA LEU 90 - HN HIS+ 7 26.79 +/- 6.37 0.009% * 0.5202% (0.03 0.02 0.02) = 0.000% HA VAL 73 - HN HIS+ 7 21.87 +/- 3.88 0.004% * 1.2465% (0.07 0.02 0.02) = 0.000% HA ARG+ 84 - HN HIS+ 7 26.39 +/- 6.61 0.002% * 1.9735% (0.12 0.02 0.02) = 0.000% HA SER 85 - HN HIS+ 7 28.15 +/- 6.67 0.002% * 1.8096% (0.11 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 7 21.58 +/- 2.88 0.003% * 0.8595% (0.05 0.02 0.02) = 0.000% HA2 GLY 114 - HN HIS+ 7 32.68 +/-11.91 0.002% * 1.5149% (0.09 0.02 0.02) = 0.000% HD3 PRO 59 - HN HIS+ 7 27.91 +/- 4.84 0.001% * 1.8096% (0.11 0.02 0.02) = 0.000% HA VAL 65 - HN HIS+ 7 28.73 +/- 4.80 0.001% * 1.9258% (0.12 0.02 0.02) = 0.000% HA GLU- 56 - HN HIS+ 7 26.58 +/- 4.35 0.001% * 1.7426% (0.10 0.02 0.02) = 0.000% HA PRO 59 - HN HIS+ 7 29.54 +/- 5.71 0.002% * 0.8577% (0.05 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 307 (4.31, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 308 (4.75, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 309 (8.22, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 310 (1.80, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 311 (8.93, 8.94, 123.00 ppm): 1 diagonal assignment: * HN PHE 21 - HN PHE 21 (0.92) kept Peak 312 (4.70, 8.94, 123.00 ppm): 6 chemical-shift based assignments, quality = 0.731, support = 0.0199, residual support = 0.0199: HA2 GLY 30 - HN PHE 21 5.98 +/- 1.44 82.269% * 26.4461% (0.76 0.02 0.02) = 87.810% kept HA PRO 31 - HN PHE 21 8.63 +/- 1.42 11.335% * 16.8441% (0.49 0.02 0.02) = 7.706% kept HA GLN 16 - HN PHE 21 12.40 +/- 2.24 5.278% * 19.5918% (0.57 0.02 0.02) = 4.173% kept HD3 PRO 52 - HN PHE 21 14.78 +/- 1.56 1.031% * 6.0475% (0.17 0.02 0.02) = 0.252% HA THR 61 - HN PHE 21 21.98 +/- 3.41 0.082% * 16.8441% (0.49 0.02 0.02) = 0.056% HA ASN 119 - HN PHE 21 41.41 +/-11.94 0.006% * 14.2265% (0.41 0.02 0.02) = 0.003% Distance limit 4.02 A violated in 17 structures by 1.84 A, eliminated. Peak unassigned. Peak 313 (1.35, 8.94, 123.00 ppm): 8 chemical-shift based assignments, quality = 0.896, support = 3.89, residual support = 15.5: * HG3 LYS+ 20 - HN PHE 21 3.70 +/- 0.95 58.435% * 70.5765% (0.96 3.99 15.66) = 90.453% kept HB3 LYS+ 20 - HN PHE 21 4.13 +/- 0.37 35.431% * 10.4255% (0.17 3.25 15.66) = 8.102% kept HG3 ARG+ 22 - HN PHE 21 6.66 +/- 0.88 3.697% * 17.6338% (0.73 1.32 4.12) = 1.430% kept HG13 ILE 19 - HN PHE 21 7.48 +/- 0.70 1.342% * 0.2804% (0.76 0.02 1.04) = 0.008% QB ALA 11 - HN PHE 21 13.70 +/- 4.23 0.972% * 0.3182% (0.87 0.02 0.02) = 0.007% HB2 LEU 17 - HN PHE 21 12.39 +/- 1.40 0.075% * 0.3596% (0.98 0.02 0.02) = 0.001% HG LEU 74 - HN PHE 21 15.19 +/- 1.94 0.023% * 0.2130% (0.58 0.02 0.02) = 0.000% QB ALA 91 - HN PHE 21 16.83 +/- 3.57 0.024% * 0.1930% (0.53 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 314 (9.29, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.756, support = 2.17, residual support = 17.1: T HN ILE 29 - HN PHE 21 4.33 +/- 1.34 79.818% * 96.3988% (0.76 10.00 2.19 17.23) = 99.064% kept HN LEU 23 - HN PHE 21 6.08 +/- 0.57 20.182% * 3.6012% (1.00 1.00 0.57 0.02) = 0.936% Distance limit 4.62 A violated in 4 structures by 0.42 A, kept. Peak 315 (2.74, 8.94, 123.00 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 2.96, residual support = 24.2: * O HB3 PHE 21 - HN PHE 21 3.30 +/- 0.37 94.114% * 52.8418% (1.00 2.97 24.68) = 94.994% kept HE3 LYS+ 20 - HN PHE 21 5.98 +/- 1.03 5.739% * 45.6664% (0.92 2.78 15.66) = 5.006% kept HB3 ASN 15 - HN PHE 21 12.67 +/- 3.15 0.123% * 0.0482% (0.14 0.02 0.02) = 0.000% HD3 PRO 52 - HN PHE 21 14.78 +/- 1.56 0.016% * 0.3076% (0.86 0.02 0.02) = 0.000% HA1 GLY 58 - HN PHE 21 20.98 +/- 3.47 0.004% * 0.3392% (0.95 0.02 0.02) = 0.000% HB3 HIS+ 6 - HN PHE 21 24.57 +/- 6.09 0.002% * 0.2158% (0.61 0.02 0.02) = 0.000% HB2 HIS+ 5 - HN PHE 21 25.93 +/- 6.61 0.001% * 0.2444% (0.69 0.02 0.02) = 0.000% HB3 ASP- 115 - HN PHE 21 34.26 +/- 9.83 0.001% * 0.3366% (0.94 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 316 (6.89, 8.94, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 3.98, residual support = 24.7: QD PHE 21 - HN PHE 21 3.08 +/- 0.74 99.852% * 99.1042% (0.98 3.98 24.68) = 99.999% kept HD22 ASN 15 - HN PHE 21 12.67 +/- 3.90 0.148% * 0.4554% (0.90 0.02 0.02) = 0.001% HD21 ASN 119 - HN PHE 21 41.45 +/-11.81 0.000% * 0.4404% (0.87 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 317 (0.98, 8.94, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.525, support = 3.54, residual support = 15.7: * HG2 LYS+ 20 - HN PHE 21 3.64 +/- 0.84 99.783% * 98.8639% (0.53 3.54 15.66) = 99.999% kept QG1 VAL 99 - HN PHE 21 13.30 +/- 2.55 0.178% * 0.2949% (0.28 0.02 0.02) = 0.001% HG LEU 74 - HN PHE 21 15.19 +/- 1.94 0.038% * 0.8412% (0.79 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.01 A, kept. Peak 318 (5.26, 8.94, 123.00 ppm): 1 chemical-shift based assignment, quality = 0.922, support = 2.8, residual support = 24.7: * O HA PHE 21 - HN PHE 21 2.93 +/- 0.01 100.000% *100.0000% (0.92 2.80 24.68) = 100.000% kept Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 319 (1.80, 8.20, 122.83 ppm): 18 chemical-shift based assignments, quality = 0.18, support = 3.97, residual support = 35.6: O HB2 LYS+ 117 - HN LYS+ 117 3.08 +/- 0.56 45.648% * 36.1531% (0.19 4.23 39.44) = 53.042% kept O HB3 LYS+ 117 - HN LYS+ 117 3.25 +/- 0.37 31.058% * 35.4791% (0.19 4.15 39.44) = 35.416% kept O HB3 PRO 116 - HN LYS+ 117 3.68 +/- 0.46 20.612% * 16.0806% (0.14 2.45 6.78) = 10.653% kept HD3 LYS+ 117 - HN LYS+ 117 5.13 +/- 0.47 2.600% * 10.6258% (0.05 4.46 39.44) = 0.888% HB3 LYS+ 113 - HN LYS+ 117 9.40 +/- 1.17 0.072% * 0.1711% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 117 15.41 +/- 2.20 0.005% * 0.1655% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 110 - HN LYS+ 117 19.09 +/- 2.88 0.001% * 0.1622% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 117 22.19 +/- 3.49 0.001% * 0.1715% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 40.35 +/-11.41 0.000% * 0.1655% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 42.02 +/-10.03 0.000% * 0.1583% (0.17 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 21.45 +/- 2.15 0.000% * 0.0971% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN LYS+ 117 22.99 +/- 4.02 0.001% * 0.0529% (0.06 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN LYS+ 117 37.32 +/-13.38 0.000% * 0.1699% (0.19 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 36.31 +/-12.50 0.000% * 0.1373% (0.15 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 32.56 +/- 7.42 0.000% * 0.0585% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 117 33.47 +/- 6.49 0.000% * 0.0769% (0.08 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 117 34.02 +/- 6.94 0.000% * 0.0410% (0.04 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 117 33.17 +/- 5.69 0.000% * 0.0339% (0.04 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 320 (8.21, 8.20, 122.83 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.17) kept Peak 321 (0.86, 8.20, 122.83 ppm): 15 chemical-shift based assignments, quality = 0.144, support = 3.57, residual support = 39.4: HG3 LYS+ 117 - HN LYS+ 117 4.30 +/- 0.82 50.091% * 53.4601% (0.16 3.57 39.44) = 55.078% kept HG2 LYS+ 117 - HN LYS+ 117 4.29 +/- 0.64 49.677% * 43.9644% (0.13 3.57 39.44) = 44.921% kept QD1 ILE 100 - HN LYS+ 117 23.18 +/- 5.84 0.036% * 0.3517% (0.18 0.02 0.02) = 0.000% QG2 ILE 100 - HN LYS+ 117 24.32 +/- 6.45 0.037% * 0.3314% (0.17 0.02 0.02) = 0.000% QG2 VAL 122 - HN LYS+ 117 15.37 +/- 1.33 0.035% * 0.2322% (0.12 0.02 0.02) = 0.000% QG2 VAL 13 - HN LYS+ 117 28.10 +/- 8.74 0.026% * 0.2177% (0.11 0.02 0.02) = 0.000% QG1 VAL 40 - HN LYS+ 117 36.18 +/-11.51 0.026% * 0.1347% (0.07 0.02 0.02) = 0.000% QG1 VAL 122 - HN LYS+ 117 15.03 +/- 1.68 0.043% * 0.0710% (0.04 0.02 0.02) = 0.000% QG1 VAL 13 - HN LYS+ 117 27.90 +/- 8.27 0.013% * 0.0629% (0.03 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 117 30.65 +/-10.60 0.007% * 0.0895% (0.05 0.02 0.02) = 0.000% HB ILE 101 - HN LYS+ 117 31.23 +/- 6.46 0.002% * 0.3396% (0.18 0.02 0.02) = 0.000% QD1 LEU 90 - HN LYS+ 117 32.38 +/- 6.88 0.001% * 0.3396% (0.18 0.02 0.02) = 0.000% QG2 VAL 125 - HN LYS+ 117 22.48 +/- 2.27 0.004% * 0.1225% (0.06 0.02 0.02) = 0.000% QG2 VAL 47 - HN LYS+ 117 32.47 +/- 8.32 0.002% * 0.1225% (0.06 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 117 33.48 +/- 6.20 0.001% * 0.1600% (0.08 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 322 (1.75, 8.36, 122.79 ppm): 8 chemical-shift based assignments, quality = 0.341, support = 3.41, residual support = 30.2: HG2 LYS+ 108 - HN LYS+ 108 3.42 +/- 0.46 99.838% * 93.7280% (0.34 3.41 30.21) = 99.998% kept HB2 HIS+ 7 - HN LYS+ 108 23.42 +/- 9.75 0.067% * 1.4445% (0.90 0.02 0.02) = 0.001% HB2 ARG+ 84 - HN LYS+ 108 20.16 +/- 5.81 0.014% * 1.3972% (0.87 0.02 0.02) = 0.000% HB3 GLU- 50 - HN LYS+ 108 19.81 +/- 3.82 0.022% * 0.8474% (0.53 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 108 18.33 +/- 3.32 0.011% * 1.4869% (0.92 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 108 16.25 +/- 3.40 0.025% * 0.4971% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 108 17.01 +/- 1.86 0.013% * 0.3504% (0.22 0.02 0.02) = 0.000% HB ILE 48 - HN LYS+ 108 22.28 +/- 4.18 0.011% * 0.2485% (0.15 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 323 (4.25, 8.36, 122.79 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.8, residual support = 30.2: * O HA LYS+ 108 - HN LYS+ 108 2.58 +/- 0.31 99.508% * 96.6590% (1.00 5.80 30.21) = 99.999% kept HA HIS+ 8 - HN LYS+ 108 22.52 +/-10.35 0.135% * 0.2548% (0.76 0.02 0.02) = 0.000% HA LYS+ 110 - HN LYS+ 108 7.64 +/- 0.72 0.246% * 0.0742% (0.22 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 108 23.60 +/- 5.47 0.017% * 0.3327% (1.00 0.02 0.02) = 0.000% HA HIS+ 4 - HN LYS+ 108 24.48 +/- 9.73 0.009% * 0.3218% (0.97 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 108 15.81 +/- 3.78 0.011% * 0.1615% (0.48 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 108 15.03 +/- 4.07 0.009% * 0.1888% (0.57 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 108 19.58 +/- 4.32 0.005% * 0.2670% (0.80 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 108 19.59 +/- 5.07 0.021% * 0.0584% (0.18 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 108 18.63 +/- 4.57 0.005% * 0.2421% (0.73 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 108 17.14 +/- 2.80 0.003% * 0.2990% (0.90 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 108 18.04 +/- 3.64 0.004% * 0.2157% (0.65 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 108 21.95 +/- 6.64 0.009% * 0.0660% (0.20 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 108 21.99 +/- 4.87 0.007% * 0.0660% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 108 17.01 +/- 1.86 0.002% * 0.1416% (0.42 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 108 19.84 +/- 6.08 0.003% * 0.0927% (0.28 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 108 22.03 +/- 4.48 0.001% * 0.2022% (0.61 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 108 17.74 +/- 2.73 0.002% * 0.0660% (0.20 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 108 24.98 +/- 4.99 0.001% * 0.0831% (0.25 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 108 22.75 +/- 4.61 0.001% * 0.0584% (0.18 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 108 21.76 +/- 4.20 0.001% * 0.0660% (0.20 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 108 28.08 +/- 5.75 0.000% * 0.0831% (0.25 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.74, 8.36, 122.79 ppm): 7 chemical-shift based assignments, quality = 0.72, support = 0.02, residual support = 0.02: HA HIS+ 7 - HN LYS+ 108 23.22 +/-10.32 21.860% * 24.4122% (1.00 0.02 0.02) = 43.317% kept HA HIS+ 5 - HN LYS+ 108 25.20 +/-10.77 12.243% * 16.7689% (0.69 0.02 0.02) = 16.664% kept HD3 PRO 52 - HN LYS+ 108 17.01 +/- 1.86 35.992% * 3.9437% (0.16 0.02 0.02) = 11.522% kept HA2 GLY 30 - HN LYS+ 108 22.23 +/- 6.96 13.771% * 7.5348% (0.31 0.02 0.02) = 8.422% kept HA PRO 31 - HN LYS+ 108 24.22 +/- 7.10 7.278% * 13.8211% (0.57 0.02 0.02) = 8.164% kept HA VAL 40 - HN LYS+ 108 30.05 +/- 6.75 5.294% * 15.7924% (0.65 0.02 0.02) = 6.787% kept HA MET 118 - HN LYS+ 108 26.59 +/- 3.92 3.562% * 17.7269% (0.73 0.02 0.02) = 5.125% kept Distance limit 4.33 A violated in 20 structures by 7.91 A, eliminated. Peak unassigned. Peak 325 (1.42, 8.36, 122.79 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.56, residual support = 30.2: * HG3 LYS+ 108 - HN LYS+ 108 3.97 +/- 0.56 99.297% * 97.1663% (1.00 4.56 30.21) = 99.998% kept HG LEU 90 - HN LYS+ 108 23.55 +/- 7.22 0.209% * 0.2243% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN LYS+ 108 17.24 +/- 3.68 0.100% * 0.3561% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 44 - HN LYS+ 108 26.99 +/- 5.48 0.077% * 0.4264% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN LYS+ 108 15.98 +/- 2.63 0.071% * 0.3698% (0.87 0.02 0.02) = 0.000% QG2 THR 38 - HN LYS+ 108 25.09 +/- 6.15 0.078% * 0.3258% (0.76 0.02 0.02) = 0.000% QB ALA 42 - HN LYS+ 108 24.29 +/- 5.13 0.029% * 0.2929% (0.69 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 108 16.11 +/- 2.02 0.042% * 0.1590% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 108 20.27 +/- 5.35 0.069% * 0.0949% (0.22 0.02 0.02) = 0.000% QB ALA 37 - HN LYS+ 108 27.01 +/- 6.39 0.017% * 0.3258% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN LYS+ 108 26.21 +/- 4.76 0.010% * 0.2586% (0.61 0.02 0.02) = 0.000% Distance limit 4.97 A violated in 0 structures by 0.00 A, kept. Peak 326 (8.34, 8.36, 122.79 ppm): 1 diagonal assignment: HN LYS+ 108 - HN LYS+ 108 (0.61) kept Reference assignment not found: HN GLU- 109 - HN LYS+ 108 Peak 327 (2.00, 8.36, 122.79 ppm): 13 chemical-shift based assignments, quality = 0.42, support = 4.41, residual support = 27.6: * O HB2 LYS+ 108 - HN LYS+ 108 3.03 +/- 0.51 63.890% * 76.8245% (0.45 4.67 30.21) = 88.563% kept HB3 GLU- 107 - HN LYS+ 108 3.61 +/- 0.95 35.851% * 17.6757% (0.20 2.43 7.81) = 11.434% kept HB VAL 105 - HN LYS+ 108 8.36 +/- 0.83 0.161% * 0.7197% (0.98 0.02 0.02) = 0.002% HB3 PRO 112 - HN LYS+ 108 11.81 +/- 1.75 0.027% * 0.5331% (0.73 0.02 0.02) = 0.000% HG2 PRO 86 - HN LYS+ 108 23.98 +/- 6.47 0.014% * 0.7342% (1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HN LYS+ 108 12.81 +/- 1.86 0.017% * 0.4750% (0.65 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 108 15.00 +/- 4.38 0.026% * 0.2157% (0.29 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN LYS+ 108 19.16 +/- 4.77 0.004% * 0.7277% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 108 26.78 +/- 5.66 0.005% * 0.3863% (0.53 0.02 0.02) = 0.000% HG2 PRO 116 - HN LYS+ 108 20.38 +/- 2.84 0.002% * 0.5611% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 108 17.01 +/- 1.86 0.002% * 0.2619% (0.36 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 108 27.52 +/- 5.27 0.001% * 0.6585% (0.90 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 108 25.31 +/- 5.90 0.001% * 0.2266% (0.31 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 328 (3.99, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 329 (3.06, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 330 (0.82, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 331 (3.18, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 332 (8.10, 8.11, 122.55 ppm): 3 diagonal assignments: HN VAL 122 - HN VAL 122 (0.73) kept HN CYS 121 - HN CYS 121 (0.17) kept * HE22 GLN 16 - HE22 GLN 16 (0.04) kept Peak 333 (1.95, 8.11, 122.55 ppm): 36 chemical-shift based assignments, quality = 0.685, support = 3.16, residual support = 48.7: O HB VAL 122 - HN VAL 122 2.92 +/- 0.53 79.628% * 65.9050% (0.70 3.10 33.26) = 97.103% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 15.843% * 7.8868% (0.04 6.79 708.91) = 2.312% kept HB VAL 122 - HN CYS 121 5.91 +/- 0.80 1.591% * 15.9222% (0.30 1.73 16.81) = 0.469% HB2 GLU- 75 - HE22 GLN 16 9.13 +/- 2.00 1.067% * 2.9738% (0.08 1.29 0.19) = 0.059% HB VAL 13 - HE22 GLN 16 6.69 +/- 1.02 1.359% * 2.2357% (0.12 0.63 1.90) = 0.056% HG3 PRO 104 - HE22 GLN 16 8.54 +/- 1.53 0.420% * 0.1736% (0.06 0.10 0.02) = 0.001% HB3 LYS+ 55 - HE22 GLN 16 11.62 +/- 1.85 0.053% * 0.0595% (0.10 0.02 0.02) = 0.000% HG3 PRO 116 - HN CYS 121 16.42 +/- 1.26 0.004% * 0.1900% (0.31 0.02 0.02) = 0.000% HG3 PRO 31 - HE22 GLN 16 16.15 +/- 2.91 0.012% * 0.0639% (0.11 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 122 19.20 +/- 1.53 0.001% * 0.4403% (0.73 0.02 0.02) = 0.000% HB2 PRO 116 - HN CYS 121 14.46 +/- 0.92 0.008% * 0.0715% (0.12 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 122 17.31 +/- 1.17 0.002% * 0.1656% (0.27 0.02 0.02) = 0.000% HB3 GLU- 109 - HE22 GLN 16 19.45 +/- 2.70 0.002% * 0.0674% (0.11 0.02 0.02) = 0.000% HB ILE 29 - HE22 GLN 16 15.77 +/- 1.50 0.006% * 0.0125% (0.02 0.02 0.02) = 0.000% HG2 PRO 112 - HN CYS 121 25.96 +/- 3.18 0.000% * 0.0854% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 122 28.72 +/- 3.74 0.000% * 0.1978% (0.33 0.02 0.02) = 0.000% HG2 PRO 112 - HE22 GLN 16 24.31 +/- 5.05 0.001% * 0.0319% (0.05 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 122 35.33 +/- 3.99 0.000% * 0.4174% (0.69 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 47.38 +/-14.69 0.000% * 0.3957% (0.65 0.02 0.02) = 0.000% HB3 GLU- 109 - HN CYS 121 32.64 +/- 3.66 0.000% * 0.1802% (0.30 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 122 45.96 +/-12.08 0.000% * 0.4373% (0.72 0.02 0.02) = 0.000% HG3 PRO 116 - HE22 GLN 16 30.79 +/- 6.99 0.000% * 0.0711% (0.12 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 44.71 +/-14.32 0.000% * 0.1708% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 45.52 +/-11.13 0.000% * 0.3686% (0.61 0.02 0.02) = 0.000% HB VAL 13 - HN CYS 121 43.40 +/-11.75 0.000% * 0.1888% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 42.84 +/-11.00 0.000% * 0.1591% (0.26 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 45.23 +/- 8.92 0.000% * 0.2854% (0.47 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 122 43.52 +/- 7.51 0.000% * 0.2148% (0.36 0.02 0.02) = 0.000% HB2 GLU- 75 - HN CYS 121 42.61 +/- 8.68 0.000% * 0.1232% (0.20 0.02 0.02) = 0.000% HG3 PRO 104 - HN CYS 121 40.94 +/- 7.10 0.000% * 0.0927% (0.15 0.02 0.02) = 0.000% HB2 PRO 116 - HE22 GLN 16 32.40 +/- 7.17 0.000% * 0.0267% (0.04 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 47.73 +/-13.98 0.000% * 0.0773% (0.13 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 45.09 +/-13.84 0.000% * 0.0334% (0.06 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.1439% (0.24 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.0621% (0.10 0.02 0.02) = 0.000% HB VAL 122 - HE22 GLN 16 46.88 +/-10.99 0.000% * 0.0687% (0.11 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 334 (0.88, 8.11, 122.55 ppm): 51 chemical-shift based assignments, quality = 0.666, support = 3.07, residual support = 33.0: QG1 VAL 122 - HN VAL 122 2.46 +/- 0.54 58.104% * 41.9720% (0.70 3.10 33.26) = 64.584% kept QG2 VAL 122 - HN VAL 122 3.01 +/- 0.79 35.978% * 36.3269% (0.61 3.10 33.26) = 34.612% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 2.634% * 8.5290% (0.06 7.39 101.50) = 0.595% QG2 VAL 122 - HN CYS 121 5.58 +/- 0.67 0.909% * 7.1543% (0.26 1.41 16.81) = 0.172% HG13 ILE 68 - HE22 GLN 16 6.92 +/- 1.89 0.568% * 1.6008% (0.04 2.29 1.02) = 0.024% HB ILE 101 - HE22 GLN 16 6.01 +/- 1.97 0.959% * 0.4170% (0.02 1.05 9.27) = 0.011% QG1 VAL 122 - HN CYS 121 5.28 +/- 0.79 0.570% * 0.1170% (0.30 0.02 16.81) = 0.002% QG2 VAL 125 - HN VAL 122 10.36 +/- 1.21 0.012% * 0.2804% (0.73 0.02 0.02) = 0.000% QG2 VAL 105 - HE22 GLN 16 11.21 +/- 2.47 0.084% * 0.0221% (0.06 0.02 0.02) = 0.000% QG1 VAL 47 - HE22 GLN 16 10.97 +/- 3.27 0.064% * 0.0203% (0.05 0.02 0.02) = 0.000% QG2 VAL 47 - HE22 GLN 16 11.45 +/- 2.68 0.017% * 0.0453% (0.12 0.02 0.02) = 0.000% QD1 LEU 67 - HE22 GLN 16 10.28 +/- 1.73 0.041% * 0.0170% (0.04 0.02 0.02) = 0.000% QD1 ILE 100 - HE22 GLN 16 10.10 +/- 1.88 0.016% * 0.0350% (0.09 0.02 0.02) = 0.000% QG2 ILE 100 - HE22 GLN 16 9.35 +/- 1.63 0.020% * 0.0239% (0.06 0.02 0.02) = 0.000% QG2 VAL 125 - HN CYS 121 12.39 +/- 1.14 0.003% * 0.1210% (0.31 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 122 45.05 +/-14.08 0.001% * 0.2785% (0.72 0.02 0.02) = 0.000% QG1 VAL 40 - HN CYS 121 42.94 +/-13.62 0.002% * 0.1202% (0.31 0.02 0.02) = 0.000% QG1 VAL 80 - HE22 GLN 16 12.54 +/- 2.09 0.005% * 0.0394% (0.10 0.02 0.02) = 0.000% QD1 LEU 90 - HE22 GLN 16 13.50 +/- 2.79 0.009% * 0.0221% (0.06 0.02 0.02) = 0.000% QG1 VAL 40 - HE22 GLN 16 17.50 +/- 3.26 0.001% * 0.0450% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE22 GLN 16 15.63 +/- 3.01 0.002% * 0.0140% (0.04 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 122 41.73 +/-11.46 0.000% * 0.2804% (0.73 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 122 41.82 +/-11.46 0.000% * 0.1260% (0.33 0.02 0.02) = 0.000% QG2 VAL 47 - HN CYS 121 39.56 +/-11.00 0.000% * 0.1210% (0.31 0.02 0.02) = 0.000% QG2 VAL 87 - HE22 GLN 16 18.83 +/- 2.44 0.000% * 0.0155% (0.04 0.02 0.02) = 0.000% QG1 VAL 47 - HN CYS 121 39.60 +/-11.02 0.000% * 0.0544% (0.14 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 122 37.43 +/- 8.29 0.000% * 0.2438% (0.63 0.02 0.02) = 0.000% QD1 ILE 100 - HN VAL 122 33.51 +/- 6.83 0.000% * 0.2170% (0.56 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 122 34.46 +/- 7.80 0.000% * 0.1478% (0.38 0.02 0.02) = 0.000% QG1 VAL 80 - HN CYS 121 35.30 +/- 8.09 0.000% * 0.1052% (0.27 0.02 0.02) = 0.000% QG2 VAL 87 - HN CYS 121 41.64 +/-11.92 0.000% * 0.0414% (0.11 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 122 43.59 +/-12.06 0.000% * 0.0959% (0.25 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 122 32.71 +/- 5.28 0.000% * 0.1368% (0.36 0.02 0.02) = 0.000% QD1 ILE 100 - HN CYS 121 31.42 +/- 6.23 0.000% * 0.0937% (0.24 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 122 41.73 +/- 9.78 0.000% * 0.1368% (0.36 0.02 0.02) = 0.000% QG2 ILE 100 - HN CYS 121 32.33 +/- 7.28 0.000% * 0.0638% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN VAL 122 43.75 +/-11.26 0.000% * 0.0867% (0.23 0.02 0.02) = 0.000% QD1 LEU 90 - HN CYS 121 39.60 +/- 9.75 0.000% * 0.0590% (0.15 0.02 0.02) = 0.000% QG2 VAL 105 - HN CYS 121 30.59 +/- 5.03 0.000% * 0.0590% (0.15 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 122 42.87 +/-10.07 0.000% * 0.1055% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN CYS 121 41.21 +/-11.14 0.000% * 0.0374% (0.10 0.02 0.02) = 0.000% QD1 LEU 67 - HN CYS 121 40.63 +/- 9.72 0.000% * 0.0455% (0.12 0.02 0.02) = 0.000% QG1 VAL 122 - HE22 GLN 16 39.53 +/- 8.83 0.000% * 0.0438% (0.11 0.02 0.02) = 0.000% QG2 VAL 122 - HE22 GLN 16 39.35 +/- 8.93 0.000% * 0.0379% (0.10 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 45.85 +/- 9.06 0.000% * 0.1431% (0.37 0.02 0.02) = 0.000% QG2 VAL 125 - HE22 GLN 16 44.56 +/-10.72 0.000% * 0.0453% (0.12 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 43.20 +/- 8.76 0.000% * 0.0618% (0.16 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 122 47.42 +/- 9.43 0.000% * 0.0867% (0.23 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 122 43.64 +/- 8.87 0.000% * 0.0492% (0.13 0.02 0.02) = 0.000% HG13 ILE 68 - HN CYS 121 44.74 +/- 9.24 0.000% * 0.0374% (0.10 0.02 0.02) = 0.000% HB ILE 101 - HN CYS 121 41.03 +/- 8.42 0.000% * 0.0212% (0.06 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 335 (3.93, 8.11, 122.55 ppm): 36 chemical-shift based assignments, quality = 0.653, support = 3.21, residual support = 50.8: * O HA VAL 122 - HN VAL 122 2.92 +/- 0.01 44.729% * 31.8560% (0.73 3.07 33.26) = 67.765% kept HB3 CYS 121 - HN VAL 122 3.86 +/- 0.28 9.010% * 38.9441% (0.72 3.83 16.81) = 16.688% kept O HB3 CYS 121 - HN CYS 121 3.31 +/- 0.24 22.392% * 9.9716% (0.31 2.27 8.79) = 10.619% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 9.735% * 7.4256% (0.08 6.79 708.91) = 3.438% kept HA VAL 122 - HN CYS 121 4.60 +/- 0.35 3.331% * 6.8302% (0.32 1.52 16.81) = 1.082% kept HA LEU 74 - HE22 GLN 16 6.26 +/- 1.46 2.743% * 3.0588% (0.11 1.98 101.50) = 0.399% HB THR 96 - HE22 GLN 16 6.86 +/- 2.96 5.169% * 0.0291% (0.10 0.02 0.02) = 0.007% HA THR 96 - HE22 GLN 16 7.29 +/- 2.18 2.338% * 0.0114% (0.04 0.02 0.02) = 0.001% HB3 SER 77 - HE22 GLN 16 10.96 +/- 2.75 0.091% * 0.0247% (0.09 0.02 0.02) = 0.000% HA ALA 93 - HE22 GLN 16 8.98 +/- 1.93 0.351% * 0.0059% (0.02 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.014% * 0.0308% (0.11 0.02 0.02) = 0.000% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.055% * 0.0069% (0.02 0.02 0.02) = 0.000% HB2 SER 77 - HE22 GLN 16 11.73 +/- 2.77 0.039% * 0.0093% (0.03 0.02 0.02) = 0.000% HA1 GLY 114 - HN CYS 121 20.50 +/- 3.16 0.002% * 0.0580% (0.20 0.02 0.02) = 0.000% HA1 GLY 114 - HN VAL 122 23.36 +/- 3.79 0.001% * 0.1343% (0.47 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 51.26 +/-14.40 0.000% * 0.1907% (0.67 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 48.62 +/-13.94 0.000% * 0.0823% (0.29 0.02 0.02) = 0.000% HA1 GLY 114 - HE22 GLN 16 28.53 +/- 5.77 0.000% * 0.0217% (0.08 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 122 44.57 +/- 9.47 0.000% * 0.1529% (0.54 0.02 0.02) = 0.000% HA LEU 74 - HN VAL 122 45.02 +/- 8.80 0.000% * 0.1917% (0.67 0.02 0.02) = 0.000% HB3 SER 77 - HN CYS 121 42.01 +/- 9.29 0.000% * 0.0660% (0.23 0.02 0.02) = 0.000% HB2 SER 77 - HN VAL 122 44.36 +/- 9.79 0.000% * 0.0577% (0.20 0.02 0.02) = 0.000% HA LEU 74 - HN CYS 121 42.41 +/- 8.42 0.000% * 0.0827% (0.29 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.1355% (0.48 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 47.76 +/- 9.25 0.000% * 0.1801% (0.63 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 49.01 +/-12.60 0.000% * 0.0425% (0.15 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 41.83 +/- 9.66 0.000% * 0.0249% (0.09 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.0585% (0.21 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 45.05 +/- 8.77 0.000% * 0.0777% (0.27 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 46.31 +/-12.08 0.000% * 0.0184% (0.06 0.02 0.02) = 0.000% HA THR 96 - HN VAL 122 47.99 +/- 9.30 0.000% * 0.0708% (0.25 0.02 0.02) = 0.000% HA VAL 122 - HE22 GLN 16 46.15 +/-10.64 0.000% * 0.0335% (0.12 0.02 0.02) = 0.000% HB3 CYS 121 - HE22 GLN 16 44.24 +/- 9.10 0.000% * 0.0329% (0.12 0.02 0.02) = 0.000% HA ALA 93 - HN VAL 122 48.73 +/- 9.91 0.000% * 0.0364% (0.13 0.02 0.02) = 0.000% HA THR 96 - HN CYS 121 45.28 +/- 8.80 0.000% * 0.0306% (0.11 0.02 0.02) = 0.000% HA ALA 93 - HN CYS 121 46.07 +/- 9.65 0.000% * 0.0157% (0.06 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 336 (2.36, 8.11, 122.55 ppm): 21 chemical-shift based assignments, quality = 0.532, support = 3.54, residual support = 55.5: HB2 CYS 121 - HN VAL 122 3.86 +/- 0.81 31.479% * 62.8538% (0.69 3.72 16.81) = 63.070% kept O HB2 CYS 121 - HN CYS 121 3.25 +/- 0.64 52.121% * 18.6191% (0.30 2.56 8.79) = 30.934% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 15.795% * 11.8171% (0.07 6.79 708.91) = 5.950% kept HG2 GLU- 18 - HE22 GLN 16 7.87 +/- 1.15 0.304% * 4.7256% (0.10 1.89 7.50) = 0.046% HG3 GLU- 50 - HE22 GLN 16 8.81 +/- 2.21 0.276% * 0.0440% (0.09 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.006% * 0.0362% (0.07 0.02 0.02) = 0.000% HB2 TYR 83 - HE22 GLN 16 12.82 +/- 2.35 0.018% * 0.0089% (0.02 0.02 0.02) = 0.000% HB2 HIS+ 3 - HE22 GLN 16 22.65 +/- 3.49 0.001% * 0.0303% (0.06 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN VAL 122 49.62 +/-17.16 0.000% * 0.1877% (0.38 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 47.86 +/-12.71 0.000% * 0.2241% (0.46 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 45.11 +/-12.57 0.000% * 0.0967% (0.20 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN CYS 121 47.64 +/-16.65 0.000% * 0.0810% (0.17 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 48.14 +/-12.83 0.000% * 0.2727% (0.56 0.02 0.02) = 0.000% HG2 GLU- 18 - HN VAL 122 46.74 +/-10.90 0.000% * 0.3095% (0.63 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.2156% (0.44 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 45.44 +/-12.28 0.000% * 0.1177% (0.24 0.02 0.02) = 0.000% HG2 GLU- 18 - HN CYS 121 44.12 +/-10.58 0.000% * 0.1336% (0.27 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.0931% (0.19 0.02 0.02) = 0.000% HB2 TYR 83 - HN VAL 122 45.85 +/- 9.67 0.000% * 0.0551% (0.11 0.02 0.02) = 0.000% HB2 TYR 83 - HN CYS 121 43.34 +/- 9.55 0.000% * 0.0238% (0.05 0.02 0.02) = 0.000% HB2 CYS 121 - HE22 GLN 16 44.08 +/- 9.28 0.000% * 0.0545% (0.11 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 337 (2.18, 8.11, 122.55 ppm): 39 chemical-shift based assignments, quality = 0.106, support = 6.03, residual support = 121.5: O HG2 GLN 16 - HE22 GLN 16 2.93 +/- 0.45 56.689% * 36.1235% (0.11 6.15 74.32) = 64.804% kept O HG3 GLN 16 - HE22 GLN 16 3.36 +/- 0.46 27.087% * 32.0578% (0.11 5.60 74.32) = 27.480% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 11.868% * 19.8593% (0.06 6.79 708.91) = 7.458% kept HB3 GLU- 75 - HE22 GLN 16 8.39 +/- 2.41 2.697% * 2.9693% (0.04 1.29 0.19) = 0.253% HG2 PRO 104 - HE22 GLN 16 8.43 +/- 2.05 0.838% * 0.0901% (0.09 0.02 0.02) = 0.002% HB3 PRO 104 - HE22 GLN 16 9.76 +/- 2.17 0.210% * 0.1146% (0.11 0.02 0.02) = 0.001% HG3 GLU- 54 - HE22 GLN 16 10.54 +/- 2.47 0.543% * 0.0191% (0.02 0.02 0.02) = 0.000% HG2 GLN 102 - HE22 GLN 16 11.34 +/- 1.78 0.029% * 0.1241% (0.12 0.02 0.02) = 0.000% HB2 ASP- 82 - HE22 GLN 16 14.21 +/- 2.89 0.012% * 0.1238% (0.12 0.02 0.02) = 0.000% HG2 MET 126 - HN VAL 122 16.25 +/- 0.82 0.002% * 0.3160% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 78 - HE22 GLN 16 14.33 +/- 2.93 0.020% * 0.0191% (0.02 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.004% * 0.0358% (0.03 0.02 0.02) = 0.000% HG2 MET 126 - HN CYS 121 19.27 +/- 0.88 0.001% * 0.1364% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN VAL 122 24.96 +/- 3.26 0.000% * 0.1917% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN CYS 121 22.24 +/- 2.67 0.000% * 0.0827% (0.08 0.02 0.02) = 0.000% HB2 ASP- 82 - HN VAL 122 44.34 +/- 9.84 0.000% * 0.7670% (0.73 0.02 0.02) = 0.000% HB2 ASP- 82 - HN CYS 121 41.82 +/- 9.68 0.000% * 0.3310% (0.31 0.02 0.02) = 0.000% HG2 GLN 102 - HN VAL 122 41.18 +/- 8.31 0.000% * 0.7687% (0.73 0.02 0.02) = 0.000% HB3 PRO 104 - HN VAL 122 43.45 +/- 7.81 0.000% * 0.7096% (0.67 0.02 0.02) = 0.000% HG2 GLN 102 - HN CYS 121 38.68 +/- 7.89 0.000% * 0.3318% (0.32 0.02 0.02) = 0.000% HG3 GLN 16 - HN VAL 122 45.16 +/-10.29 0.000% * 0.7096% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 122 43.98 +/-10.71 0.000% * 0.1186% (0.11 0.02 0.02) = 0.000% HG2 GLN 16 - HN VAL 122 45.74 +/-10.09 0.000% * 0.7272% (0.69 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 45.11 +/-12.57 0.000% * 0.0958% (0.09 0.02 0.02) = 0.000% HB3 PRO 104 - HN CYS 121 40.93 +/- 7.43 0.000% * 0.3063% (0.29 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 122 43.31 +/- 7.53 0.000% * 0.5582% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 113 - HE22 GLN 16 26.42 +/- 5.56 0.000% * 0.0309% (0.03 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 47.86 +/-12.71 0.000% * 0.2219% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN CYS 121 41.43 +/-10.60 0.000% * 0.0512% (0.05 0.02 0.02) = 0.000% HG3 GLN 16 - HN CYS 121 42.61 +/- 9.93 0.000% * 0.3063% (0.29 0.02 0.02) = 0.000% HG2 GLN 16 - HN CYS 121 43.16 +/- 9.77 0.000% * 0.3139% (0.30 0.02 0.02) = 0.000% HG2 PRO 104 - HN CYS 121 40.72 +/- 7.13 0.000% * 0.2409% (0.23 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 122 45.01 +/- 8.93 0.000% * 0.2850% (0.27 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.3624% (0.34 0.02 0.02) = 0.000% HB3 GLU- 75 - HN CYS 121 42.40 +/- 8.64 0.000% * 0.1230% (0.12 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.1564% (0.15 0.02 0.02) = 0.000% HG3 GLU- 54 - HN VAL 122 45.76 +/-11.57 0.000% * 0.1186% (0.11 0.02 0.02) = 0.000% HG3 GLU- 54 - HN CYS 121 43.08 +/-11.21 0.000% * 0.0512% (0.05 0.02 0.02) = 0.000% HG2 MET 126 - HE22 GLN 16 57.85 +/-11.20 0.000% * 0.0510% (0.05 0.02 0.02) = 0.000% Reference assignment not found: HG2 GLN 16 - HE21 GLN 16 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 338 (4.42, 8.11, 122.55 ppm): 27 chemical-shift based assignments, quality = 0.689, support = 3.49, residual support = 16.0: * O HA CYS 121 - HN VAL 122 2.33 +/- 0.11 73.195% * 59.5740% (0.73 3.59 16.81) = 90.853% kept O HA CYS 121 - HN CYS 121 2.86 +/- 0.07 21.966% * 18.6960% (0.31 2.61 8.79) = 8.557% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 4.477% * 5.7220% (0.04 6.79 708.91) = 0.534% HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 0.247% * 9.2906% (0.10 3.98 3.84) = 0.048% HA HIS+ 14 - HE22 GLN 16 7.15 +/- 0.55 0.108% * 3.8466% (0.11 1.60 3.28) = 0.009% HA LYS+ 66 - HE22 GLN 16 12.06 +/- 1.64 0.006% * 0.0535% (0.12 0.02 0.02) = 0.000% HA LYS+ 111 - HE22 GLN 16 22.96 +/- 4.01 0.000% * 0.0389% (0.09 0.02 0.02) = 0.000% HA THR 24 - HE22 GLN 16 22.75 +/- 2.46 0.000% * 0.0465% (0.10 0.02 0.02) = 0.000% HA LYS+ 111 - HN VAL 122 30.44 +/- 3.46 0.000% * 0.2412% (0.53 0.02 0.02) = 0.000% HA LYS+ 66 - HN VAL 122 50.11 +/-12.15 0.000% * 0.3314% (0.73 0.02 0.02) = 0.000% HA LYS+ 111 - HN CYS 121 27.72 +/- 2.94 0.000% * 0.1041% (0.23 0.02 0.02) = 0.000% HA LYS+ 66 - HN CYS 121 47.38 +/-11.90 0.000% * 0.1430% (0.31 0.02 0.02) = 0.000% HB THR 24 - HE22 GLN 16 23.48 +/- 2.74 0.000% * 0.0368% (0.08 0.02 0.02) = 0.000% HA THR 24 - HN VAL 122 49.93 +/-15.31 0.000% * 0.2881% (0.63 0.02 0.02) = 0.000% HA HIS+ 14 - HN VAL 122 46.38 +/-11.66 0.000% * 0.2979% (0.65 0.02 0.02) = 0.000% HA SER 88 - HE22 GLN 16 20.50 +/- 2.64 0.000% * 0.0094% (0.02 0.02 0.02) = 0.000% HA THR 24 - HN CYS 121 47.48 +/-15.33 0.000% * 0.1244% (0.27 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 50.42 +/-15.25 0.000% * 0.2282% (0.50 0.02 0.02) = 0.000% HA HIS+ 14 - HN CYS 121 43.89 +/-11.36 0.000% * 0.1286% (0.28 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 48.02 +/-15.24 0.000% * 0.0985% (0.22 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 122 45.98 +/- 8.35 0.000% * 0.2891% (0.64 0.02 0.02) = 0.000% HA VAL 73 - HN CYS 121 43.36 +/- 8.07 0.000% * 0.1248% (0.27 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.1044% (0.23 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.0451% (0.10 0.02 0.02) = 0.000% HA SER 88 - HN VAL 122 52.78 +/-13.07 0.000% * 0.0582% (0.13 0.02 0.02) = 0.000% HA CYS 121 - HE22 GLN 16 44.42 +/- 9.36 0.000% * 0.0535% (0.12 0.02 0.02) = 0.000% HA SER 88 - HN CYS 121 50.39 +/-12.95 0.000% * 0.0251% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 339 (1.18, 8.11, 122.55 ppm): 18 chemical-shift based assignments, quality = 0.114, support = 6.46, residual support = 99.4: HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 55.007% * 63.4815% (0.11 7.39 101.50) = 82.721% kept HB2 LEU 74 - HE22 GLN 16 5.30 +/- 1.38 34.829% * 18.3570% (0.12 2.10 101.50) = 15.146% kept HB ILE 68 - HE22 GLN 16 7.78 +/- 1.68 9.471% * 9.4919% (0.08 1.56 1.02) = 2.130% kept HB3 LYS+ 66 - HE22 GLN 16 11.50 +/- 1.60 0.326% * 0.1763% (0.12 0.02 0.02) = 0.001% QG2 THR 106 - HE22 GLN 16 12.80 +/- 1.75 0.273% * 0.1671% (0.11 0.02 0.02) = 0.001% QG2 THR 106 - HN VAL 122 32.18 +/- 6.09 0.011% * 1.0352% (0.69 0.02 0.02) = 0.000% QG2 THR 106 - HN CYS 121 30.01 +/- 5.76 0.020% * 0.4468% (0.30 0.02 0.02) = 0.000% HG3 PRO 59 - HE22 GLN 16 15.92 +/- 2.00 0.057% * 0.1143% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN VAL 122 49.48 +/-11.41 0.001% * 1.0919% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN CYS 121 46.77 +/-11.17 0.001% * 0.4713% (0.31 0.02 0.02) = 0.000% HB2 LEU 74 - HN VAL 122 45.16 +/- 8.87 0.000% * 1.0846% (0.72 0.02 0.02) = 0.000% HG3 PRO 59 - HN VAL 122 49.11 +/-13.12 0.001% * 0.7079% (0.47 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 45.85 +/- 9.06 0.000% * 1.0649% (0.71 0.02 0.02) = 0.000% HG3 PRO 59 - HN CYS 121 46.33 +/-13.00 0.001% * 0.3055% (0.20 0.02 0.02) = 0.000% HB ILE 68 - HN VAL 122 47.97 +/-10.04 0.000% * 0.7517% (0.50 0.02 0.02) = 0.000% HB2 LEU 74 - HN CYS 121 42.52 +/- 8.49 0.001% * 0.4681% (0.31 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 43.20 +/- 8.76 0.001% * 0.4596% (0.31 0.02 0.02) = 0.000% HB ILE 68 - HN CYS 121 45.28 +/- 9.81 0.001% * 0.3244% (0.22 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 340 (8.18, 8.18, 122.72 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.09) kept Peak 341 (0.87, 8.18, 122.72 ppm): 14 chemical-shift based assignments, quality = 0.0793, support = 3.57, residual support = 39.4: HG3 LYS+ 117 - HN LYS+ 117 4.30 +/- 0.82 50.083% * 55.8697% (0.09 3.57 39.44) = 59.848% kept HG2 LYS+ 117 - HN LYS+ 117 4.29 +/- 0.64 49.679% * 37.7850% (0.06 3.57 39.44) = 40.149% kept QG2 ILE 100 - HN LYS+ 117 24.32 +/- 6.45 0.037% * 0.7211% (0.21 0.02 0.02) = 0.001% QG2 VAL 122 - HN LYS+ 117 15.37 +/- 1.33 0.035% * 0.7472% (0.22 0.02 0.02) = 0.001% QD1 ILE 100 - HN LYS+ 117 23.18 +/- 5.84 0.036% * 0.6891% (0.20 0.02 0.02) = 0.001% QG1 VAL 122 - HN LYS+ 117 15.03 +/- 1.68 0.043% * 0.4316% (0.13 0.02 0.02) = 0.000% QG1 VAL 40 - HN LYS+ 117 36.18 +/-11.51 0.026% * 0.6104% (0.18 0.02 0.02) = 0.000% QG1 VAL 80 - HN LYS+ 117 27.19 +/- 6.65 0.025% * 0.3134% (0.09 0.02 0.02) = 0.000% QG2 VAL 13 - HN LYS+ 117 28.10 +/- 8.74 0.026% * 0.1697% (0.05 0.02 0.02) = 0.000% QG2 VAL 125 - HN LYS+ 117 22.48 +/- 2.27 0.004% * 0.5826% (0.17 0.02 0.02) = 0.000% QG2 VAL 47 - HN LYS+ 117 32.47 +/- 8.32 0.002% * 0.5826% (0.17 0.02 0.02) = 0.000% QD1 LEU 90 - HN LYS+ 117 32.38 +/- 6.88 0.001% * 0.7037% (0.20 0.02 0.02) = 0.000% HB ILE 101 - HN LYS+ 117 31.23 +/- 6.46 0.002% * 0.4316% (0.13 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 117 33.48 +/- 6.20 0.001% * 0.3626% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.67, 8.11, 122.75 ppm): 24 chemical-shift based assignments, quality = 0.107, support = 2.75, residual support = 44.3: * O HA LYS+ 120 - HN CYS 121 2.32 +/- 0.19 76.663% * 24.5060% (0.13 1.33 0.92) = 67.493% kept HA GLN 16 - HE22 GLN 16 3.64 +/- 1.02 18.061% * 45.3182% (0.06 5.60 74.32) = 29.405% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 4.706% * 18.2460% (0.02 6.79 708.91) = 3.085% kept HA LYS+ 120 - HN VAL 122 6.11 +/- 0.52 0.326% * 1.1970% (0.43 0.02 0.02) = 0.014% HA ASN 119 - HN CYS 121 6.29 +/- 0.36 0.206% * 0.3893% (0.14 0.02 0.02) = 0.003% HA ASN 119 - HN VAL 122 9.07 +/- 0.52 0.025% * 1.2654% (0.45 0.02 0.02) = 0.001% HA LYS+ 20 - HE22 GLN 16 11.24 +/- 1.33 0.009% * 0.0976% (0.03 0.02 0.02) = 0.000% HA TYR 83 - HE22 GLN 16 14.33 +/- 2.43 0.002% * 0.2854% (0.10 0.02 0.02) = 0.000% HA THR 61 - HE22 GLN 16 16.23 +/- 2.01 0.001% * 0.1851% (0.07 0.02 0.02) = 0.000% HA ASP- 36 - HE22 GLN 16 21.05 +/- 2.87 0.000% * 0.2077% (0.07 0.02 0.02) = 0.000% HA TYR 83 - HN VAL 122 46.34 +/-10.22 0.000% * 1.7387% (0.62 0.02 0.02) = 0.000% HA GLN 16 - HN VAL 122 45.61 +/-10.38 0.000% * 0.9866% (0.35 0.02 0.02) = 0.000% HA THR 61 - HN VAL 122 51.09 +/-13.35 0.000% * 1.1273% (0.40 0.02 0.02) = 0.000% HA ASP- 36 - HN VAL 122 53.94 +/-16.12 0.000% * 1.2654% (0.45 0.02 0.02) = 0.000% HA TYR 83 - HN CYS 121 43.87 +/-10.07 0.000% * 0.5349% (0.19 0.02 0.02) = 0.000% HA LYS+ 20 - HN VAL 122 47.25 +/-12.03 0.000% * 0.5944% (0.21 0.02 0.02) = 0.000% HA THR 61 - HN CYS 121 48.38 +/-13.10 0.000% * 0.3468% (0.12 0.02 0.02) = 0.000% HA ASN 119 - HE22 GLN 16 39.42 +/- 8.28 0.000% * 0.2077% (0.07 0.02 0.02) = 0.000% HA GLN 16 - HN CYS 121 43.05 +/-10.13 0.000% * 0.3035% (0.11 0.02 0.02) = 0.000% HA ASP- 36 - HN CYS 121 51.31 +/-15.64 0.000% * 0.3893% (0.14 0.02 0.02) = 0.000% HA LYS+ 120 - HE22 GLN 16 41.79 +/- 9.13 0.000% * 0.1965% (0.07 0.02 0.02) = 0.000% HA LYS+ 20 - HN CYS 121 44.67 +/-11.75 0.000% * 0.1829% (0.07 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.3274% (0.12 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.1007% (0.04 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 343 (8.10, 8.11, 122.75 ppm): 3 diagonal assignments: * HN VAL 122 - HN VAL 122 (0.62) kept HN CYS 121 - HN CYS 121 (0.10) kept HE22 GLN 16 - HE22 GLN 16 (0.04) kept Peak 344 (0.89, 8.11, 122.75 ppm): 48 chemical-shift based assignments, quality = 0.562, support = 3.07, residual support = 33.0: * QG1 VAL 122 - HN VAL 122 2.46 +/- 0.54 58.816% * 46.9715% (0.62 3.10 33.26) = 69.740% kept QG2 VAL 122 - HN VAL 122 3.01 +/- 0.79 36.192% * 32.2651% (0.43 3.10 33.26) = 29.478% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 2.644% * 9.5751% (0.05 7.39 101.50) = 0.639% QG2 VAL 122 - HN CYS 121 5.58 +/- 0.67 0.912% * 4.5294% (0.13 1.41 16.81) = 0.104% HG13 ILE 68 - HE22 GLN 16 6.92 +/- 1.89 0.579% * 2.5538% (0.05 2.29 1.02) = 0.037% QG1 VAL 122 - HN CYS 121 5.28 +/- 0.79 0.573% * 0.0934% (0.19 0.02 16.81) = 0.001% QG2 VAL 125 - HN VAL 122 10.36 +/- 1.21 0.012% * 0.2871% (0.59 0.02 0.02) = 0.000% QG2 VAL 105 - HE22 GLN 16 11.21 +/- 2.47 0.088% * 0.0322% (0.07 0.02 0.02) = 0.000% QG1 VAL 47 - HE22 GLN 16 10.97 +/- 3.27 0.064% * 0.0302% (0.06 0.02 0.02) = 0.000% QD1 LEU 67 - HE22 GLN 16 10.28 +/- 1.73 0.041% * 0.0262% (0.05 0.02 0.02) = 0.000% QG2 VAL 47 - HE22 GLN 16 11.45 +/- 2.68 0.017% * 0.0471% (0.10 0.02 0.02) = 0.000% QD1 ILE 100 - HE22 GLN 16 10.10 +/- 1.88 0.016% * 0.0359% (0.07 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 122 45.05 +/-14.08 0.001% * 0.2802% (0.58 0.02 0.02) = 0.000% QG2 ILE 100 - HE22 GLN 16 9.35 +/- 1.63 0.021% * 0.0187% (0.04 0.02 0.02) = 0.000% QG2 VAL 125 - HN CYS 121 12.39 +/- 1.14 0.003% * 0.0883% (0.18 0.02 0.02) = 0.000% QG1 VAL 80 - HE22 GLN 16 12.54 +/- 2.09 0.005% * 0.0481% (0.10 0.02 0.02) = 0.000% QG1 VAL 40 - HN CYS 121 42.94 +/-13.62 0.002% * 0.0862% (0.18 0.02 0.02) = 0.000% QD1 LEU 90 - HE22 GLN 16 13.50 +/- 2.79 0.009% * 0.0170% (0.03 0.02 0.02) = 0.000% QG1 VAL 40 - HE22 GLN 16 17.50 +/- 3.26 0.001% * 0.0460% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE22 GLN 16 15.63 +/- 3.01 0.002% * 0.0223% (0.05 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 122 41.73 +/-11.46 0.000% * 0.2871% (0.59 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 122 41.82 +/-11.46 0.000% * 0.1841% (0.38 0.02 0.02) = 0.000% QG2 VAL 87 - HE22 GLN 16 18.83 +/- 2.44 0.000% * 0.0243% (0.05 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 122 37.43 +/- 8.29 0.000% * 0.2929% (0.60 0.02 0.02) = 0.000% QG2 VAL 47 - HN CYS 121 39.56 +/-11.00 0.000% * 0.0883% (0.18 0.02 0.02) = 0.000% QG1 VAL 47 - HN CYS 121 39.60 +/-11.02 0.000% * 0.0566% (0.12 0.02 0.02) = 0.000% QD1 ILE 100 - HN VAL 122 33.51 +/- 6.83 0.000% * 0.2188% (0.45 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 122 43.59 +/-12.06 0.000% * 0.1477% (0.30 0.02 0.02) = 0.000% QG1 VAL 80 - HN CYS 121 35.30 +/- 8.09 0.000% * 0.0901% (0.19 0.02 0.02) = 0.000% QG2 VAL 87 - HN CYS 121 41.64 +/-11.92 0.000% * 0.0454% (0.09 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 122 34.46 +/- 7.80 0.000% * 0.1139% (0.23 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 122 32.71 +/- 5.28 0.000% * 0.1963% (0.40 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN VAL 122 43.75 +/-11.26 0.000% * 0.1361% (0.28 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 122 42.87 +/-10.07 0.000% * 0.1597% (0.33 0.02 0.02) = 0.000% QD1 ILE 100 - HN CYS 121 31.42 +/- 6.23 0.000% * 0.0673% (0.14 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 122 41.73 +/- 9.78 0.000% * 0.1035% (0.21 0.02 0.02) = 0.000% QG2 VAL 105 - HN CYS 121 30.59 +/- 5.03 0.000% * 0.0604% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN CYS 121 41.21 +/-11.14 0.000% * 0.0419% (0.09 0.02 0.02) = 0.000% QD1 LEU 67 - HN CYS 121 40.63 +/- 9.72 0.000% * 0.0491% (0.10 0.02 0.02) = 0.000% QG2 ILE 100 - HN CYS 121 32.33 +/- 7.28 0.000% * 0.0350% (0.07 0.02 0.02) = 0.000% QD1 LEU 90 - HN CYS 121 39.60 +/- 9.75 0.000% * 0.0318% (0.07 0.02 0.02) = 0.000% QG1 VAL 122 - HE22 GLN 16 39.53 +/- 8.83 0.000% * 0.0498% (0.10 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 45.85 +/- 9.06 0.000% * 0.1580% (0.32 0.02 0.02) = 0.000% QG2 VAL 122 - HE22 GLN 16 39.35 +/- 8.93 0.000% * 0.0342% (0.07 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 122 47.42 +/- 9.43 0.000% * 0.1361% (0.28 0.02 0.02) = 0.000% QG2 VAL 125 - HE22 GLN 16 44.56 +/-10.72 0.000% * 0.0471% (0.10 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 43.20 +/- 8.76 0.000% * 0.0486% (0.10 0.02 0.02) = 0.000% HG13 ILE 68 - HN CYS 121 44.74 +/- 9.24 0.000% * 0.0419% (0.09 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 345 (1.96, 8.11, 122.75 ppm): 36 chemical-shift based assignments, quality = 0.608, support = 3.17, residual support = 48.6: * O HB VAL 122 - HN VAL 122 2.92 +/- 0.53 79.630% * 70.3162% (0.62 3.10 33.26) = 97.275% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 15.844% * 8.3187% (0.03 6.79 708.91) = 2.290% kept HB VAL 122 - HN CYS 121 5.91 +/- 0.80 1.591% * 12.1091% (0.19 1.73 16.81) = 0.335% HB VAL 13 - HE22 GLN 16 6.69 +/- 1.02 1.359% * 2.3409% (0.10 0.63 1.90) = 0.055% HB2 GLU- 75 - HE22 GLN 16 9.13 +/- 2.00 1.067% * 2.3429% (0.05 1.29 0.19) = 0.043% HG3 PRO 104 - HE22 GLN 16 8.54 +/- 1.53 0.420% * 0.2415% (0.07 0.10 0.02) = 0.002% HB3 LYS+ 55 - HE22 GLN 16 11.62 +/- 1.85 0.053% * 0.0512% (0.07 0.02 0.02) = 0.000% HG3 PRO 31 - HE22 GLN 16 16.15 +/- 2.91 0.012% * 0.0570% (0.08 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 122 19.20 +/- 1.53 0.001% * 0.4453% (0.61 0.02 0.02) = 0.000% HG3 PRO 116 - HN CYS 121 16.42 +/- 1.26 0.004% * 0.1370% (0.19 0.02 0.02) = 0.000% HB2 PRO 116 - HN CYS 121 14.46 +/- 0.92 0.008% * 0.0349% (0.05 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 122 17.31 +/- 1.17 0.002% * 0.1133% (0.16 0.02 0.02) = 0.000% HB3 GLU- 109 - HE22 GLN 16 19.45 +/- 2.70 0.002% * 0.0744% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 108 - HE22 GLN 16 17.00 +/- 2.61 0.004% * 0.0148% (0.02 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 122 28.72 +/- 3.74 0.000% * 0.1402% (0.19 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 122 35.33 +/- 3.99 0.000% * 0.4533% (0.62 0.02 0.02) = 0.000% HG2 PRO 112 - HN CYS 121 25.96 +/- 3.18 0.000% * 0.0431% (0.06 0.02 0.02) = 0.000% HG2 PRO 112 - HE22 GLN 16 24.31 +/- 5.05 0.001% * 0.0230% (0.03 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 47.38 +/-14.69 0.000% * 0.3472% (0.48 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 122 45.96 +/-12.08 0.000% * 0.4503% (0.62 0.02 0.02) = 0.000% HB3 GLU- 109 - HN CYS 121 32.64 +/- 3.66 0.000% * 0.1395% (0.19 0.02 0.02) = 0.000% HG3 PRO 116 - HE22 GLN 16 30.79 +/- 6.99 0.000% * 0.0731% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 45.52 +/-11.13 0.000% * 0.3121% (0.43 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 44.71 +/-14.32 0.000% * 0.1068% (0.15 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 122 43.52 +/- 7.51 0.000% * 0.2939% (0.40 0.02 0.02) = 0.000% HB VAL 13 - HN CYS 121 43.40 +/-11.75 0.000% * 0.1385% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 42.84 +/-11.00 0.000% * 0.0960% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN VAL 122 36.57 +/- 5.42 0.000% * 0.0899% (0.12 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 45.23 +/- 8.92 0.000% * 0.2211% (0.30 0.02 0.02) = 0.000% HG3 PRO 104 - HN CYS 121 40.94 +/- 7.10 0.000% * 0.0904% (0.12 0.02 0.02) = 0.000% HB2 PRO 116 - HE22 GLN 16 32.40 +/- 7.17 0.000% * 0.0186% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN CYS 121 33.93 +/- 4.90 0.000% * 0.0277% (0.04 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.1493% (0.21 0.02 0.02) = 0.000% HB2 GLU- 75 - HN CYS 121 42.61 +/- 8.68 0.000% * 0.0680% (0.09 0.02 0.02) = 0.000% HB VAL 122 - HE22 GLN 16 46.88 +/-10.99 0.000% * 0.0746% (0.10 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.0459% (0.06 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 346 (3.93, 8.11, 122.75 ppm): 36 chemical-shift based assignments, quality = 0.558, support = 3.23, residual support = 52.7: O HA VAL 122 - HN VAL 122 2.92 +/- 0.01 44.729% * 33.7051% (0.62 3.07 33.26) = 70.314% kept HB3 CYS 121 - HN VAL 122 3.86 +/- 0.28 9.010% * 40.6590% (0.60 3.83 16.81) = 17.086% kept O HB3 CYS 121 - HN CYS 121 3.31 +/- 0.24 22.392% * 7.4208% (0.19 2.27 8.79) = 7.750% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 9.735% * 7.9982% (0.07 6.79 708.91) = 3.632% kept HA VAL 122 - HN CYS 121 4.60 +/- 0.35 3.331% * 5.1512% (0.19 1.52 16.81) = 0.800% HA LEU 74 - HE22 GLN 16 6.26 +/- 1.46 2.743% * 3.2045% (0.09 1.98 101.50) = 0.410% HB THR 96 - HE22 GLN 16 6.86 +/- 2.96 5.169% * 0.0302% (0.09 0.02 0.02) = 0.007% HA THR 96 - HE22 GLN 16 7.29 +/- 2.18 2.338% * 0.0112% (0.03 0.02 0.02) = 0.001% HA ALA 93 - HE22 GLN 16 8.98 +/- 1.93 0.351% * 0.0072% (0.02 0.02 0.02) = 0.000% HB3 SER 77 - HE22 GLN 16 10.96 +/- 2.75 0.091% * 0.0270% (0.08 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.014% * 0.0333% (0.09 0.02 0.02) = 0.000% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.055% * 0.0073% (0.02 0.02 0.02) = 0.000% HB2 SER 77 - HE22 GLN 16 11.73 +/- 2.77 0.039% * 0.0090% (0.03 0.02 0.02) = 0.000% HA1 GLY 114 - HN CYS 121 20.50 +/- 3.16 0.002% * 0.0465% (0.13 0.02 0.02) = 0.000% HA1 GLY 114 - HN VAL 122 23.36 +/- 3.79 0.001% * 0.1513% (0.43 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 51.26 +/-14.40 0.000% * 0.2029% (0.58 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 48.62 +/-13.94 0.000% * 0.0624% (0.18 0.02 0.02) = 0.000% HA1 GLY 114 - HE22 GLN 16 28.53 +/- 5.77 0.000% * 0.0248% (0.07 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 122 44.57 +/- 9.47 0.000% * 0.1643% (0.47 0.02 0.02) = 0.000% HA LEU 74 - HN VAL 122 45.02 +/- 8.80 0.000% * 0.1975% (0.56 0.02 0.02) = 0.000% HB3 SER 77 - HN CYS 121 42.01 +/- 9.29 0.000% * 0.0506% (0.14 0.02 0.02) = 0.000% HB2 SER 77 - HN VAL 122 44.36 +/- 9.79 0.000% * 0.0549% (0.16 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.1435% (0.41 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 47.76 +/- 9.25 0.000% * 0.1839% (0.52 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 49.01 +/-12.60 0.000% * 0.0445% (0.13 0.02 0.02) = 0.000% HA LEU 74 - HN CYS 121 42.41 +/- 8.42 0.000% * 0.0608% (0.17 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.0442% (0.13 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 41.83 +/- 9.66 0.000% * 0.0169% (0.05 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 45.05 +/- 8.77 0.000% * 0.0566% (0.16 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 46.31 +/-12.08 0.000% * 0.0137% (0.04 0.02 0.02) = 0.000% HA THR 96 - HN VAL 122 47.99 +/- 9.30 0.000% * 0.0680% (0.19 0.02 0.02) = 0.000% HA VAL 122 - HE22 GLN 16 46.15 +/-10.64 0.000% * 0.0361% (0.10 0.02 0.02) = 0.000% HA ALA 93 - HN VAL 122 48.73 +/- 9.91 0.000% * 0.0436% (0.12 0.02 0.02) = 0.000% HB3 CYS 121 - HE22 GLN 16 44.24 +/- 9.10 0.000% * 0.0349% (0.10 0.02 0.02) = 0.000% HA THR 96 - HN CYS 121 45.28 +/- 8.80 0.000% * 0.0209% (0.06 0.02 0.02) = 0.000% HA ALA 93 - HN CYS 121 46.07 +/- 9.65 0.000% * 0.0134% (0.04 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 347 (2.19, 8.11, 122.75 ppm): 42 chemical-shift based assignments, quality = 0.0853, support = 6.09, residual support = 127.9: * O HG2 GLN 16 - HE22 GLN 16 2.93 +/- 0.45 56.695% * 41.7591% (0.10 6.15 74.32) = 72.466% kept O HG3 GLN 16 - HE22 GLN 16 3.36 +/- 0.46 27.090% * 22.7287% (0.06 5.60 74.32) = 18.846% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 11.868% * 23.3031% (0.05 6.79 708.91) = 8.465% kept HB3 GLU- 75 - HE22 GLN 16 8.39 +/- 2.41 2.704% * 2.6464% (0.03 1.29 0.19) = 0.219% HG2 PRO 104 - HE22 GLN 16 8.43 +/- 2.05 0.838% * 0.0489% (0.03 0.02 0.02) = 0.001% HG3 GLU- 54 - HE22 GLN 16 10.54 +/- 2.47 0.543% * 0.0643% (0.05 0.02 0.02) = 0.001% HB3 PRO 104 - HE22 GLN 16 9.76 +/- 2.17 0.210% * 0.1385% (0.10 0.02 0.02) = 0.001% HG2 GLN 102 - HE22 GLN 16 11.34 +/- 1.78 0.029% * 0.1149% (0.08 0.02 0.02) = 0.000% HB2 ASP- 82 - HE22 GLN 16 14.21 +/- 2.89 0.012% * 0.1198% (0.09 0.02 0.02) = 0.000% HG2 MET 126 - HN VAL 122 16.25 +/- 0.82 0.002% * 0.6998% (0.50 0.02 0.02) = 0.000% HG3 MET 126 - HN VAL 122 16.32 +/- 0.95 0.002% * 0.1530% (0.11 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.004% * 0.0436% (0.03 0.02 0.02) = 0.000% HG2 MET 126 - HN CYS 121 19.27 +/- 0.88 0.001% * 0.2153% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN VAL 122 24.96 +/- 3.26 0.000% * 0.5300% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN CYS 121 22.24 +/- 2.67 0.000% * 0.1631% (0.12 0.02 0.02) = 0.000% HG3 MET 126 - HN CYS 121 19.26 +/- 0.87 0.001% * 0.0471% (0.03 0.02 0.02) = 0.000% HB2 ASP- 82 - HN VAL 122 44.34 +/- 9.84 0.000% * 0.7299% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 113 - HE22 GLN 16 26.42 +/- 5.56 0.000% * 0.0870% (0.06 0.02 0.02) = 0.000% HG3 GLU- 109 - HE22 GLN 16 19.47 +/- 3.20 0.001% * 0.0194% (0.01 0.02 0.02) = 0.000% HG2 GLN 102 - HN VAL 122 41.18 +/- 8.31 0.000% * 0.6998% (0.50 0.02 0.02) = 0.000% HB3 PRO 104 - HN VAL 122 43.45 +/- 7.81 0.000% * 0.8434% (0.60 0.02 0.02) = 0.000% HB2 ASP- 82 - HN CYS 121 41.82 +/- 9.68 0.000% * 0.2246% (0.16 0.02 0.02) = 0.000% HG2 GLN 16 - HN VAL 122 45.74 +/-10.09 0.000% * 0.8267% (0.59 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 47.86 +/-12.71 0.000% * 0.2658% (0.19 0.02 0.02) = 0.000% HG3 GLU- 54 - HN VAL 122 45.76 +/-11.57 0.000% * 0.3918% (0.28 0.02 0.02) = 0.000% HG3 GLN 16 - HN VAL 122 45.16 +/-10.29 0.000% * 0.4948% (0.35 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 45.11 +/-12.57 0.000% * 0.0818% (0.06 0.02 0.02) = 0.000% HG2 GLN 102 - HN CYS 121 38.68 +/- 7.89 0.000% * 0.2153% (0.15 0.02 0.02) = 0.000% HB3 PRO 104 - HN CYS 121 40.93 +/- 7.43 0.000% * 0.2595% (0.19 0.02 0.02) = 0.000% HG2 GLN 16 - HN CYS 121 43.16 +/- 9.77 0.000% * 0.2543% (0.18 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.4181% (0.30 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 122 43.31 +/- 7.53 0.000% * 0.2981% (0.21 0.02 0.02) = 0.000% HG3 GLU- 54 - HN CYS 121 43.08 +/-11.21 0.000% * 0.1205% (0.09 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 122 45.01 +/- 8.93 0.000% * 0.2498% (0.18 0.02 0.02) = 0.000% HG3 GLN 16 - HN CYS 121 42.61 +/- 9.93 0.000% * 0.1522% (0.11 0.02 0.02) = 0.000% HG3 GLU- 109 - HN VAL 122 35.81 +/- 4.54 0.000% * 0.1183% (0.08 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.1286% (0.09 0.02 0.02) = 0.000% HG2 PRO 104 - HN CYS 121 40.72 +/- 7.13 0.000% * 0.0917% (0.07 0.02 0.02) = 0.000% HB3 GLU- 75 - HN CYS 121 42.40 +/- 8.64 0.000% * 0.0768% (0.05 0.02 0.02) = 0.000% HG3 GLU- 109 - HN CYS 121 33.14 +/- 4.23 0.000% * 0.0364% (0.03 0.02 0.02) = 0.000% HG2 MET 126 - HE22 GLN 16 57.85 +/-11.20 0.000% * 0.1149% (0.08 0.02 0.02) = 0.000% HG3 MET 126 - HE22 GLN 16 57.73 +/-11.35 0.000% * 0.0251% (0.02 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 348 (1.19, 8.11, 122.75 ppm): 18 chemical-shift based assignments, quality = 0.0939, support = 6.76, residual support = 98.2: HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 55.036% * 69.0421% (0.10 7.39 101.50) = 88.550% kept HB2 LEU 74 - HE22 GLN 16 5.30 +/- 1.38 34.845% * 10.0096% (0.05 2.10 101.50) = 8.128% kept HB ILE 68 - HE22 GLN 16 7.78 +/- 1.68 9.474% * 15.0389% (0.10 1.56 1.02) = 3.320% kept HB3 LYS+ 66 - HE22 GLN 16 11.50 +/- 1.60 0.326% * 0.1032% (0.05 0.02 0.02) = 0.001% QG2 THR 106 - HE22 GLN 16 12.80 +/- 1.75 0.273% * 0.0736% (0.04 0.02 0.02) = 0.000% QG2 THR 106 - HN VAL 122 32.18 +/- 6.09 0.011% * 0.4484% (0.23 0.02 0.02) = 0.000% QG2 THR 106 - HN CYS 121 30.01 +/- 5.76 0.020% * 0.1380% (0.07 0.02 0.02) = 0.000% HD2 LYS+ 111 - HE22 GLN 16 24.10 +/- 3.70 0.007% * 0.0605% (0.03 0.02 0.02) = 0.000% HB ILE 68 - HN VAL 122 47.97 +/-10.04 0.000% * 1.1712% (0.61 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 45.85 +/- 9.06 0.000% * 1.1389% (0.60 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN VAL 122 30.96 +/- 3.37 0.001% * 0.3688% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN VAL 122 49.48 +/-11.41 0.001% * 0.6286% (0.33 0.02 0.02) = 0.000% HB2 LEU 74 - HN VAL 122 45.16 +/- 8.87 0.000% * 0.5816% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN CYS 121 46.77 +/-11.17 0.001% * 0.1934% (0.10 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN CYS 121 28.22 +/- 3.08 0.002% * 0.1135% (0.06 0.02 0.02) = 0.000% HB ILE 68 - HN CYS 121 45.28 +/- 9.81 0.001% * 0.3603% (0.19 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 43.20 +/- 8.76 0.001% * 0.3504% (0.18 0.02 0.02) = 0.000% HB2 LEU 74 - HN CYS 121 42.52 +/- 8.49 0.001% * 0.1789% (0.09 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 349 (2.35, 8.11, 122.75 ppm): 21 chemical-shift based assignments, quality = 0.479, support = 3.63, residual support = 58.5: * HB2 CYS 121 - HN VAL 122 3.86 +/- 0.81 31.479% * 67.8336% (0.62 3.72 16.81) = 69.402% kept O HB2 CYS 121 - HN CYS 121 3.25 +/- 0.64 52.121% * 14.3233% (0.19 2.56 8.79) = 24.264% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 15.795% * 12.2712% (0.06 6.79 708.91) = 6.300% kept HG2 GLU- 18 - HE22 GLN 16 7.87 +/- 1.15 0.304% * 3.4610% (0.06 1.89 7.50) = 0.034% HG3 GLU- 50 - HE22 GLN 16 8.81 +/- 2.21 0.276% * 0.0582% (0.10 0.02 0.02) = 0.001% HB2 TYR 83 - HE22 GLN 16 12.82 +/- 2.35 0.018% * 0.0206% (0.03 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.006% * 0.0370% (0.06 0.02 0.02) = 0.000% HB2 HIS+ 3 - HE22 GLN 16 22.65 +/- 3.49 0.001% * 0.0483% (0.08 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN VAL 122 49.62 +/-17.16 0.000% * 0.2943% (0.50 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 47.86 +/-12.71 0.000% * 0.2255% (0.38 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN CYS 121 47.64 +/-16.65 0.000% * 0.0905% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 45.11 +/-12.57 0.000% * 0.0694% (0.12 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 48.14 +/-12.83 0.000% * 0.3547% (0.60 0.02 0.02) = 0.000% HB2 TYR 83 - HN VAL 122 45.85 +/- 9.67 0.000% * 0.1254% (0.21 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.2202% (0.37 0.02 0.02) = 0.000% HG2 GLU- 18 - HN VAL 122 46.74 +/-10.90 0.000% * 0.2229% (0.38 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 45.44 +/-12.28 0.000% * 0.1091% (0.19 0.02 0.02) = 0.000% HB2 TYR 83 - HN CYS 121 43.34 +/- 9.55 0.000% * 0.0386% (0.07 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.0677% (0.12 0.02 0.02) = 0.000% HG2 GLU- 18 - HN CYS 121 44.12 +/-10.58 0.000% * 0.0686% (0.12 0.02 0.02) = 0.000% HB2 CYS 121 - HE22 GLN 16 44.08 +/- 9.28 0.000% * 0.0598% (0.10 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 350 (0.85, 8.21, 122.47 ppm): 15 chemical-shift based assignments, quality = 0.866, support = 3.57, residual support = 39.4: * HG2 LYS+ 117 - HN LYS+ 117 4.29 +/- 0.64 49.330% * 49.9047% (0.88 3.57 39.44) = 50.665% kept HG3 LYS+ 117 - HN LYS+ 117 4.30 +/- 0.82 49.771% * 48.1615% (0.85 3.57 39.44) = 49.333% kept HG2 LYS+ 113 - HN LYS+ 117 9.86 +/- 1.48 0.434% * 0.1151% (0.36 0.02 0.02) = 0.001% HG3 LYS+ 113 - HN LYS+ 117 10.37 +/- 1.40 0.305% * 0.0698% (0.22 0.02 0.02) = 0.000% QD1 ILE 100 - HN LYS+ 117 23.18 +/- 5.84 0.036% * 0.2788% (0.88 0.02 0.02) = 0.000% QG2 VAL 13 - HN LYS+ 117 28.10 +/- 8.74 0.026% * 0.2774% (0.87 0.02 0.02) = 0.000% QG2 ILE 100 - HN LYS+ 117 24.32 +/- 6.45 0.037% * 0.1255% (0.39 0.02 0.02) = 0.000% QG1 VAL 13 - HN LYS+ 117 27.90 +/- 8.27 0.013% * 0.1698% (0.53 0.02 0.02) = 0.000% QG2 VAL 122 - HN LYS+ 117 15.37 +/- 1.33 0.035% * 0.0554% (0.17 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 117 30.65 +/-10.60 0.007% * 0.2033% (0.64 0.02 0.02) = 0.000% HB ILE 101 - HN LYS+ 117 31.23 +/- 6.46 0.002% * 0.2428% (0.76 0.02 0.02) = 0.000% QD1 LEU 90 - HN LYS+ 117 32.38 +/- 6.88 0.001% * 0.1363% (0.43 0.02 0.02) = 0.000% QG1 VAL 94 - HN LYS+ 117 29.76 +/- 5.90 0.002% * 0.0955% (0.30 0.02 0.02) = 0.000% QD2 LEU 17 - HN LYS+ 117 27.85 +/- 5.40 0.002% * 0.0490% (0.15 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 117 33.48 +/- 6.20 0.001% * 0.1151% (0.36 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 351 (8.21, 8.21, 122.47 ppm): 1 diagonal assignment: HN LYS+ 117 - HN LYS+ 117 (0.61) kept Reference assignment not found: HN MET 118 - HN LYS+ 117 Peak 352 (1.80, 8.21, 122.47 ppm): 18 chemical-shift based assignments, quality = 0.843, support = 3.98, residual support = 35.7: O HB2 LYS+ 117 - HN LYS+ 117 3.08 +/- 0.56 45.648% * 35.8407% (0.87 4.23 39.44) = 53.065% kept * O HB3 LYS+ 117 - HN LYS+ 117 3.25 +/- 0.37 31.058% * 35.4866% (0.88 4.15 39.44) = 35.748% kept O HB3 PRO 116 - HN LYS+ 117 3.68 +/- 0.46 20.612% * 15.2486% (0.64 2.45 6.78) = 10.194% kept HD3 LYS+ 117 - HN LYS+ 117 5.13 +/- 0.47 2.600% * 11.7719% (0.27 4.46 39.44) = 0.993% HB3 LYS+ 113 - HN LYS+ 117 9.40 +/- 1.17 0.072% * 0.1696% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 117 15.41 +/- 2.20 0.005% * 0.1677% (0.86 0.02 0.02) = 0.000% HD2 LYS+ 110 - HN LYS+ 117 19.09 +/- 2.88 0.001% * 0.1580% (0.81 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 117 22.19 +/- 3.49 0.001% * 0.1707% (0.88 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 40.35 +/-11.41 0.000% * 0.1677% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 42.02 +/-10.03 0.000% * 0.1535% (0.79 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 21.45 +/- 2.15 0.000% * 0.1038% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN LYS+ 117 22.99 +/- 4.02 0.001% * 0.0476% (0.24 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN LYS+ 117 37.32 +/-13.38 0.000% * 0.1677% (0.86 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 36.31 +/-12.50 0.000% * 0.1308% (0.67 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 117 33.47 +/- 6.49 0.000% * 0.0833% (0.43 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 32.56 +/- 7.42 0.000% * 0.0528% (0.27 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 117 33.17 +/- 5.69 0.000% * 0.0381% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 117 34.02 +/- 6.94 0.000% * 0.0410% (0.21 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 353 (1.37, 8.21, 122.47 ppm): 10 chemical-shift based assignments, quality = 0.769, support = 0.0194, residual support = 0.0194: HB2 LYS+ 120 - HN LYS+ 117 10.97 +/- 1.22 88.812% * 13.4584% (0.79 0.02 0.02) = 90.543% kept QG2 THR 39 - HN LYS+ 117 36.74 +/-12.00 5.145% * 13.8528% (0.81 0.02 0.02) = 5.399% kept HB3 LYS+ 20 - HN LYS+ 117 34.82 +/-10.12 0.956% * 15.0066% (0.88 0.02 0.02) = 1.087% kept HG3 ARG+ 22 - HN LYS+ 117 37.31 +/-12.37 1.487% * 8.4960% (0.50 0.02 0.02) = 0.957% HB2 LYS+ 20 - HN LYS+ 117 34.91 +/- 9.90 0.660% * 13.0171% (0.76 0.02 0.02) = 0.651% HD3 LYS+ 20 - HN LYS+ 117 34.44 +/- 9.77 1.214% * 5.1189% (0.30 0.02 0.02) = 0.471% QB ALA 91 - HN LYS+ 117 33.01 +/- 5.67 0.331% * 11.4685% (0.67 0.02 0.02) = 0.287% HG3 LYS+ 20 - HN LYS+ 117 34.69 +/- 9.76 0.783% * 4.1724% (0.24 0.02 0.02) = 0.248% HG13 ILE 19 - HN LYS+ 117 35.59 +/- 9.76 0.317% * 7.8953% (0.46 0.02 0.02) = 0.190% HG LEU 74 - HN LYS+ 117 33.48 +/- 6.20 0.295% * 7.5141% (0.44 0.02 0.02) = 0.168% Distance limit 5.20 A violated in 19 structures by 5.57 A, eliminated. Peak unassigned. Peak 354 (4.36, 8.21, 122.47 ppm): 15 chemical-shift based assignments, quality = 0.881, support = 3.57, residual support = 39.4: * O HA LYS+ 117 - HN LYS+ 117 2.81 +/- 0.16 99.989% * 94.9134% (0.88 3.57 39.44) = 100.000% kept HA ALA 37 - HN LYS+ 117 44.01 +/-15.12 0.007% * 0.3014% (0.50 0.02 0.02) = 0.000% HA THR 38 - HN LYS+ 117 43.11 +/-14.31 0.002% * 0.4069% (0.67 0.02 0.02) = 0.000% HA2 GLY 26 - HN LYS+ 117 36.98 +/-13.81 0.000% * 0.5218% (0.86 0.02 0.02) = 0.000% HA1 GLY 26 - HN LYS+ 117 37.10 +/-13.64 0.001% * 0.4915% (0.81 0.02 0.02) = 0.000% HA ASN 57 - HN LYS+ 117 35.77 +/- 9.82 0.001% * 0.2801% (0.46 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN LYS+ 117 37.72 +/-13.17 0.000% * 0.4915% (0.81 0.02 0.02) = 0.000% HA HIS+ 3 - HN LYS+ 117 39.03 +/-13.65 0.000% * 0.4447% (0.74 0.02 0.02) = 0.000% HA LYS+ 60 - HN LYS+ 117 39.88 +/-10.72 0.000% * 0.3444% (0.57 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 117 33.55 +/- 5.56 0.000% * 0.5311% (0.88 0.02 0.02) = 0.000% HB THR 61 - HN LYS+ 117 40.38 +/-10.13 0.000% * 0.2189% (0.36 0.02 0.02) = 0.000% HA MET 1 - HN LYS+ 117 41.13 +/-13.32 0.000% * 0.5218% (0.86 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 117 34.02 +/- 6.94 0.000% * 0.1866% (0.31 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 117 34.47 +/- 7.50 0.000% * 0.1643% (0.27 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 117 36.41 +/- 6.72 0.000% * 0.1816% (0.30 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 355 (4.78, 8.21, 122.47 ppm): 7 chemical-shift based assignments, quality = 0.873, support = 2.39, residual support = 6.48: O HA PRO 116 - HN LYS+ 117 2.79 +/- 0.50 89.331% * 70.3513% (0.87 2.45 6.78) = 95.440% kept HA ASP- 115 - HN LYS+ 117 5.54 +/- 1.15 10.612% * 28.2948% (0.87 0.99 0.02) = 4.560% kept HA LYS+ 113 - HN LYS+ 117 10.55 +/- 1.13 0.056% * 0.5017% (0.76 0.02 0.02) = 0.000% HA ASN 15 - HN LYS+ 117 34.29 +/- 9.04 0.001% * 0.5771% (0.88 0.02 0.02) = 0.000% HA VAL 40 - HN LYS+ 117 42.77 +/-13.14 0.001% * 0.1013% (0.15 0.02 0.02) = 0.000% HA HIS+ 5 - HN LYS+ 117 38.39 +/-14.01 0.000% * 0.0892% (0.14 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 117 34.02 +/- 6.94 0.000% * 0.0846% (0.13 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 356 (3.93, 8.07, 122.58 ppm): 36 chemical-shift based assignments, quality = 0.558, support = 3.03, residual support = 66.5: O HA VAL 122 - HN VAL 122 2.92 +/- 0.01 44.729% * 15.9621% (0.38 3.07 33.26) = 42.284% kept * O HB3 CYS 121 - HN CYS 121 3.31 +/- 0.24 22.392% * 27.1616% (0.88 2.27 8.79) = 36.020% kept HB3 CYS 121 - HN VAL 122 3.86 +/- 0.28 9.010% * 20.0412% (0.38 3.83 16.81) = 10.694% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 9.735% * 11.4627% (0.12 6.79 708.91) = 6.609% kept HA VAL 122 - HN CYS 121 4.60 +/- 0.35 3.331% * 18.1150% (0.87 1.52 16.81) = 3.574% kept HA LEU 74 - HE22 GLN 16 6.26 +/- 1.46 2.743% * 4.9253% (0.18 1.98 101.50) = 0.800% HB THR 96 - HE22 GLN 16 6.86 +/- 2.96 5.169% * 0.0477% (0.17 0.02 0.02) = 0.015% HA THR 96 - HE22 GLN 16 7.29 +/- 2.18 2.338% * 0.0212% (0.08 0.02 0.02) = 0.003% HB3 SER 77 - HE22 GLN 16 10.96 +/- 2.75 0.091% * 0.0370% (0.14 0.02 0.02) = 0.000% HA ALA 93 - HE22 GLN 16 8.98 +/- 1.93 0.351% * 0.0070% (0.03 0.02 0.02) = 0.000% HB2 SER 77 - HE22 GLN 16 11.73 +/- 2.77 0.039% * 0.0176% (0.06 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.014% * 0.0471% (0.17 0.02 0.02) = 0.000% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.055% * 0.0108% (0.04 0.02 0.02) = 0.000% HA1 GLY 114 - HN CYS 121 20.50 +/- 3.16 0.002% * 0.1358% (0.50 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 48.62 +/-13.94 0.000% * 0.2188% (0.80 0.02 0.02) = 0.000% HA1 GLY 114 - HN VAL 122 23.36 +/- 3.79 0.001% * 0.0594% (0.22 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 51.26 +/-14.40 0.000% * 0.0958% (0.35 0.02 0.02) = 0.000% HB3 SER 77 - HN CYS 121 42.01 +/- 9.29 0.000% * 0.1717% (0.63 0.02 0.02) = 0.000% HA1 GLY 114 - HE22 GLN 16 28.53 +/- 5.77 0.000% * 0.0292% (0.11 0.02 0.02) = 0.000% HA LEU 74 - HN CYS 121 42.41 +/- 8.42 0.000% * 0.2315% (0.85 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 41.83 +/- 9.66 0.000% * 0.0818% (0.30 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.1568% (0.58 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 45.05 +/- 8.77 0.000% * 0.2214% (0.81 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 46.31 +/-12.08 0.000% * 0.0504% (0.18 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 122 44.57 +/- 9.47 0.000% * 0.0752% (0.28 0.02 0.02) = 0.000% HA LEU 74 - HN VAL 122 45.02 +/- 8.80 0.000% * 0.1013% (0.37 0.02 0.02) = 0.000% HB2 SER 77 - HN VAL 122 44.36 +/- 9.79 0.000% * 0.0358% (0.13 0.02 0.02) = 0.000% HA THR 96 - HN CYS 121 45.28 +/- 8.80 0.000% * 0.0986% (0.36 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.0687% (0.25 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 47.76 +/- 9.25 0.000% * 0.0969% (0.36 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 49.01 +/-12.60 0.000% * 0.0221% (0.08 0.02 0.02) = 0.000% HA VAL 122 - HE22 GLN 16 46.15 +/-10.64 0.000% * 0.0512% (0.19 0.02 0.02) = 0.000% HB3 CYS 121 - HE22 GLN 16 44.24 +/- 9.10 0.000% * 0.0515% (0.19 0.02 0.02) = 0.000% HA ALA 93 - HN CYS 121 46.07 +/- 9.65 0.000% * 0.0325% (0.12 0.02 0.02) = 0.000% HA THR 96 - HN VAL 122 47.99 +/- 9.30 0.000% * 0.0432% (0.16 0.02 0.02) = 0.000% HA ALA 93 - HN VAL 122 48.73 +/- 9.91 0.000% * 0.0142% (0.05 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 357 (1.17, 8.07, 122.58 ppm): 21 chemical-shift based assignments, quality = 0.184, support = 6.52, residual support = 100.1: HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 55.000% * 67.3222% (0.19 7.39 101.50) = 83.759% kept HB2 LEU 74 - HE22 GLN 16 5.30 +/- 1.38 34.825% * 18.8370% (0.18 2.10 101.50) = 14.839% kept HB ILE 68 - HE22 GLN 16 7.78 +/- 1.68 9.470% * 6.5290% (0.08 1.56 1.02) = 1.399% kept HB3 LYS+ 66 - HE22 GLN 16 11.50 +/- 1.60 0.326% * 0.1761% (0.18 0.02 0.02) = 0.001% QG2 THR 106 - HE22 GLN 16 12.80 +/- 1.75 0.273% * 0.1858% (0.19 0.02 0.02) = 0.001% QG2 THR 106 - HN CYS 121 30.01 +/- 5.76 0.020% * 0.8629% (0.88 0.02 0.02) = 0.000% HG3 PRO 59 - HE22 GLN 16 15.92 +/- 2.00 0.057% * 0.1615% (0.16 0.02 0.02) = 0.000% QG2 THR 106 - HN VAL 122 32.18 +/- 6.09 0.011% * 0.3777% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN CYS 121 46.77 +/-11.17 0.001% * 0.8181% (0.83 0.02 0.02) = 0.000% HG3 PRO 59 - HN CYS 121 46.33 +/-13.00 0.001% * 0.7502% (0.76 0.02 0.02) = 0.000% HB2 LEU 74 - HN CYS 121 42.52 +/- 8.49 0.001% * 0.8346% (0.85 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 43.20 +/- 8.76 0.001% * 0.8469% (0.86 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN CYS 121 27.51 +/- 2.82 0.002% * 0.1925% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 111 - HE22 GLN 16 24.42 +/- 3.89 0.008% * 0.0415% (0.04 0.02 0.02) = 0.000% HB ILE 68 - HN CYS 121 45.28 +/- 9.81 0.001% * 0.3877% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN VAL 122 49.48 +/-11.41 0.001% * 0.3581% (0.36 0.02 0.02) = 0.000% HG3 PRO 59 - HN VAL 122 49.11 +/-13.12 0.001% * 0.3284% (0.33 0.02 0.02) = 0.000% HB2 LEU 74 - HN VAL 122 45.16 +/- 8.87 0.000% * 0.3653% (0.37 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 45.85 +/- 9.06 0.000% * 0.3707% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 122 30.26 +/- 3.24 0.001% * 0.0843% (0.09 0.02 0.02) = 0.000% HB ILE 68 - HN VAL 122 47.97 +/-10.04 0.000% * 0.1697% (0.17 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 1 structures by 0.08 A, kept. Peak 358 (4.42, 8.07, 122.58 ppm): 27 chemical-shift based assignments, quality = 0.513, support = 3.31, residual support = 22.7: O HA CYS 121 - HN VAL 122 2.33 +/- 0.11 73.172% * 26.6422% (0.36 3.59 16.81) = 65.826% kept O HA CYS 121 - HN CYS 121 2.86 +/- 0.07 21.958% * 44.2558% (0.83 2.61 8.79) = 32.814% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 4.476% * 8.1619% (0.06 6.79 708.91) = 1.234% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 0.247% * 13.0638% (0.16 3.98 3.84) = 0.109% HA HIS+ 14 - HE22 GLN 16 7.15 +/- 0.55 0.108% * 4.7107% (0.14 1.60 3.28) = 0.017% HA VAL 99 - HE22 GLN 16 9.43 +/- 1.95 0.032% * 0.0135% (0.03 0.02 2.84) = 0.000% HA LYS+ 66 - HE22 GLN 16 12.06 +/- 1.64 0.006% * 0.0729% (0.18 0.02 0.02) = 0.000% HA LYS+ 111 - HN CYS 121 27.72 +/- 2.94 0.000% * 0.3105% (0.76 0.02 0.02) = 0.000% HA LYS+ 111 - HE22 GLN 16 22.96 +/- 4.01 0.000% * 0.0668% (0.16 0.02 0.02) = 0.000% HA LYS+ 66 - HN CYS 121 47.38 +/-11.90 0.000% * 0.3386% (0.83 0.02 0.02) = 0.000% HA THR 24 - HE22 GLN 16 22.75 +/- 2.46 0.000% * 0.0560% (0.14 0.02 0.02) = 0.000% HB THR 24 - HE22 GLN 16 23.48 +/- 2.74 0.000% * 0.0644% (0.16 0.02 0.02) = 0.000% HA THR 24 - HN CYS 121 47.48 +/-15.33 0.000% * 0.2599% (0.64 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 48.02 +/-15.24 0.000% * 0.2990% (0.73 0.02 0.02) = 0.000% HA LYS+ 111 - HN VAL 122 30.44 +/- 3.46 0.000% * 0.1359% (0.33 0.02 0.02) = 0.000% HA HIS+ 14 - HN CYS 121 43.89 +/-11.36 0.000% * 0.2736% (0.67 0.02 0.02) = 0.000% HA LYS+ 66 - HN VAL 122 50.11 +/-12.15 0.000% * 0.1482% (0.36 0.02 0.02) = 0.000% HA VAL 73 - HN CYS 121 43.36 +/- 8.07 0.000% * 0.3048% (0.75 0.02 0.02) = 0.000% HA THR 24 - HN VAL 122 49.93 +/-15.31 0.000% * 0.1138% (0.28 0.02 0.02) = 0.000% HA HIS+ 14 - HN VAL 122 46.38 +/-11.66 0.000% * 0.1197% (0.29 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 50.42 +/-15.25 0.000% * 0.1309% (0.32 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.1117% (0.27 0.02 0.02) = 0.000% HA VAL 99 - HN CYS 121 40.81 +/- 8.99 0.000% * 0.0627% (0.15 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 122 45.98 +/- 8.35 0.000% * 0.1334% (0.33 0.02 0.02) = 0.000% HA CYS 121 - HE22 GLN 16 44.42 +/- 9.36 0.000% * 0.0729% (0.18 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.0489% (0.12 0.02 0.02) = 0.000% HA VAL 99 - HN VAL 122 43.43 +/- 9.61 0.000% * 0.0274% (0.07 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 359 (1.95, 8.07, 122.58 ppm): 42 chemical-shift based assignments, quality = 0.297, support = 3.34, residual support = 85.0: O HB VAL 122 - HN VAL 122 2.92 +/- 0.53 79.626% * 30.4200% (0.31 3.10 33.26) = 89.535% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 15.843% * 13.2201% (0.06 6.79 708.91) = 7.742% kept HB VAL 122 - HN CYS 121 5.91 +/- 0.80 1.591% * 38.9003% (0.70 1.73 16.81) = 2.288% kept HB2 GLU- 75 - HE22 GLN 16 9.13 +/- 2.00 1.067% * 6.7581% (0.16 1.29 0.19) = 0.267% HB VAL 13 - HE22 GLN 16 6.69 +/- 1.02 1.359% * 3.3161% (0.16 0.63 1.90) = 0.167% HG3 PRO 104 - HE22 GLN 16 8.54 +/- 1.53 0.420% * 0.1680% (0.05 0.10 0.02) = 0.003% HB3 LYS+ 55 - HE22 GLN 16 11.62 +/- 1.85 0.053% * 0.1183% (0.19 0.02 0.02) = 0.000% HB2 PRO 116 - HN CYS 121 14.46 +/- 0.92 0.008% * 0.3401% (0.53 0.02 0.02) = 0.000% HG3 PRO 116 - HN CYS 121 16.42 +/- 1.26 0.004% * 0.5029% (0.79 0.02 0.02) = 0.000% HG3 PRO 31 - HE22 GLN 16 16.15 +/- 2.91 0.012% * 0.1205% (0.19 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 122 17.31 +/- 1.17 0.002% * 0.1489% (0.23 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 122 19.20 +/- 1.53 0.001% * 0.2201% (0.35 0.02 0.02) = 0.000% HB ILE 29 - HE22 GLN 16 15.77 +/- 1.50 0.006% * 0.0412% (0.06 0.02 0.02) = 0.000% HG2 PRO 112 - HN CYS 121 25.96 +/- 3.18 0.000% * 0.3852% (0.60 0.02 0.02) = 0.000% HB3 GLU- 109 - HE22 GLN 16 19.45 +/- 2.70 0.002% * 0.0923% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HE22 GLN 16 24.31 +/- 5.05 0.001% * 0.0829% (0.13 0.02 0.02) = 0.000% HB3 GLU- 109 - HN CYS 121 32.64 +/- 3.66 0.000% * 0.4286% (0.67 0.02 0.02) = 0.000% HB3 PRO 35 - HE22 GLN 16 20.47 +/- 2.27 0.001% * 0.0269% (0.04 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 44.71 +/-14.32 0.000% * 0.5595% (0.88 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 122 28.72 +/- 3.74 0.000% * 0.1686% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 42.84 +/-11.00 0.000% * 0.5497% (0.86 0.02 0.02) = 0.000% HB2 LEU 23 - HE22 GLN 16 19.83 +/- 1.98 0.001% * 0.0186% (0.03 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 121 50.85 +/-15.39 0.000% * 0.1248% (0.20 0.02 0.02) = 0.000% HB VAL 13 - HN CYS 121 43.40 +/-11.75 0.000% * 0.4864% (0.76 0.02 0.02) = 0.000% HG3 PRO 116 - HE22 GLN 16 30.79 +/- 6.99 0.000% * 0.1083% (0.17 0.02 0.02) = 0.000% HB2 GLU- 75 - HN CYS 121 42.61 +/- 8.68 0.000% * 0.4864% (0.76 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 47.38 +/-14.69 0.000% * 0.2449% (0.38 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 45.09 +/-13.84 0.000% * 0.1913% (0.30 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 122 35.33 +/- 3.99 0.000% * 0.1876% (0.29 0.02 0.02) = 0.000% HB2 PRO 116 - HE22 GLN 16 32.40 +/- 7.17 0.000% * 0.0732% (0.11 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 122 45.96 +/-12.08 0.000% * 0.2129% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 45.52 +/-11.13 0.000% * 0.2406% (0.38 0.02 0.02) = 0.000% HG3 PRO 104 - HN CYS 121 40.94 +/- 7.10 0.000% * 0.1559% (0.24 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 122 53.47 +/-15.85 0.000% * 0.0546% (0.09 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.1809% (0.28 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 45.23 +/- 8.92 0.000% * 0.2129% (0.33 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 47.73 +/-13.98 0.000% * 0.0837% (0.13 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 121 47.27 +/-14.16 0.000% * 0.0865% (0.14 0.02 0.02) = 0.000% HB VAL 122 - HE22 GLN 16 46.88 +/-10.99 0.000% * 0.0967% (0.15 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 122 43.52 +/- 7.51 0.000% * 0.0682% (0.11 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.0792% (0.12 0.02 0.02) = 0.000% HB2 LEU 23 - HN VAL 122 49.77 +/-14.34 0.000% * 0.0379% (0.06 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 360 (2.36, 8.07, 122.58 ppm): 21 chemical-shift based assignments, quality = 0.683, support = 3.16, residual support = 60.8: * O HB2 CYS 121 - HN CYS 121 3.25 +/- 0.64 52.121% * 46.1415% (0.86 2.56 8.79) = 67.000% kept HB2 CYS 121 - HN VAL 122 3.86 +/- 0.81 31.479% * 29.4277% (0.38 3.72 16.81) = 25.808% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 15.795% * 16.2269% (0.11 6.79 708.91) = 7.141% kept HG2 GLU- 18 - HE22 GLN 16 7.87 +/- 1.15 0.304% * 6.0049% (0.15 1.89 7.50) = 0.051% HG3 GLU- 50 - HE22 GLN 16 8.81 +/- 2.21 0.276% * 0.0662% (0.16 0.02 0.02) = 0.001% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.006% * 0.0495% (0.12 0.02 0.02) = 0.000% HB2 TYR 83 - HE22 GLN 16 12.82 +/- 2.35 0.018% * 0.0157% (0.04 0.02 0.02) = 0.000% HB2 HIS+ 3 - HE22 GLN 16 22.65 +/- 3.49 0.001% * 0.0481% (0.11 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 45.11 +/-12.57 0.000% * 0.2298% (0.55 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN CYS 121 47.64 +/-16.65 0.000% * 0.2234% (0.53 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN VAL 122 49.62 +/-17.16 0.000% * 0.0978% (0.23 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 45.44 +/-12.28 0.000% * 0.3076% (0.73 0.02 0.02) = 0.000% HG2 GLU- 18 - HN CYS 121 44.12 +/-10.58 0.000% * 0.2949% (0.70 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.2220% (0.53 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 47.86 +/-12.71 0.000% * 0.1006% (0.24 0.02 0.02) = 0.000% HB2 TYR 83 - HN CYS 121 43.34 +/- 9.55 0.000% * 0.0729% (0.17 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 48.14 +/-12.83 0.000% * 0.1347% (0.32 0.02 0.02) = 0.000% HG2 GLU- 18 - HN VAL 122 46.74 +/-10.90 0.000% * 0.1291% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.0972% (0.23 0.02 0.02) = 0.000% HB2 CYS 121 - HE22 GLN 16 44.08 +/- 9.28 0.000% * 0.0777% (0.19 0.02 0.02) = 0.000% HB2 TYR 83 - HN VAL 122 45.85 +/- 9.67 0.000% * 0.0319% (0.08 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 361 (8.08, 8.07, 122.58 ppm): 3 diagonal assignments: HN CYS 121 - HN CYS 121 (0.87) kept HN VAL 122 - HN VAL 122 (0.17) kept HE22 GLN 16 - HE22 GLN 16 (0.09) kept Reference assignment not found: HN CYS 121 - HN VAL 122 Peak 362 (0.88, 8.07, 122.58 ppm): 54 chemical-shift based assignments, quality = 0.346, support = 3.15, residual support = 34.3: QG1 VAL 122 - HN VAL 122 2.46 +/- 0.54 58.102% * 23.3177% (0.33 3.10 33.26) = 57.957% kept QG2 VAL 122 - HN VAL 122 3.01 +/- 0.79 35.977% * 25.4288% (0.36 3.10 33.26) = 39.136% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 2.634% * 15.7061% (0.09 7.39 101.50) = 1.769% kept QG2 VAL 122 - HN CYS 121 5.58 +/- 0.67 0.909% * 26.5077% (0.83 1.41 16.81) = 1.031% kept HB ILE 101 - HE22 GLN 16 6.01 +/- 1.97 0.959% * 1.2466% (0.05 1.05 9.27) = 0.051% HG13 ILE 68 - HE22 GLN 16 6.92 +/- 1.89 0.568% * 1.9328% (0.04 2.29 1.02) = 0.047% QG1 VAL 122 - HN CYS 121 5.28 +/- 0.79 0.570% * 0.3442% (0.76 0.02 16.81) = 0.008% QG2 VAL 105 - HE22 GLN 16 11.21 +/- 2.47 0.084% * 0.0291% (0.06 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 122 10.36 +/- 1.21 0.012% * 0.1702% (0.38 0.02 0.02) = 0.000% QG1 VAL 47 - HE22 GLN 16 10.97 +/- 3.27 0.064% * 0.0264% (0.06 0.02 0.02) = 0.000% QG2 VAL 47 - HE22 GLN 16 11.45 +/- 2.68 0.017% * 0.0837% (0.19 0.02 0.02) = 0.000% QG2 VAL 125 - HN CYS 121 12.39 +/- 1.14 0.003% * 0.3889% (0.86 0.02 0.02) = 0.000% QG2 ILE 100 - HE22 GLN 16 9.35 +/- 1.63 0.020% * 0.0587% (0.13 0.02 0.02) = 0.000% QD1 ILE 100 - HE22 GLN 16 10.10 +/- 1.88 0.016% * 0.0701% (0.16 0.02 0.02) = 0.000% QD1 LEU 67 - HE22 GLN 16 10.28 +/- 1.73 0.041% * 0.0213% (0.05 0.02 0.02) = 0.000% QG1 VAL 40 - HN CYS 121 42.94 +/-13.62 0.002% * 0.3933% (0.87 0.02 0.02) = 0.000% QD1 LEU 90 - HE22 GLN 16 13.50 +/- 2.79 0.009% * 0.0553% (0.12 0.02 0.02) = 0.000% QG1 VAL 80 - HE22 GLN 16 12.54 +/- 2.09 0.005% * 0.0620% (0.14 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 122 45.05 +/-14.08 0.001% * 0.1722% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN CYS 121 12.96 +/- 1.11 0.003% * 0.0695% (0.15 0.02 0.02) = 0.000% QG1 VAL 40 - HE22 GLN 16 17.50 +/- 3.26 0.001% * 0.0847% (0.19 0.02 0.02) = 0.000% QG2 VAL 47 - HN CYS 121 39.56 +/-11.00 0.000% * 0.3889% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE22 GLN 16 15.63 +/- 3.01 0.002% * 0.0169% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 122 15.87 +/- 1.30 0.001% * 0.0304% (0.07 0.02 0.02) = 0.000% QG1 VAL 47 - HN CYS 121 39.60 +/-11.02 0.000% * 0.1225% (0.27 0.02 0.02) = 0.000% QG1 VAL 80 - HN CYS 121 35.30 +/- 8.09 0.000% * 0.2881% (0.64 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 122 41.73 +/-11.46 0.000% * 0.1702% (0.38 0.02 0.02) = 0.000% QG2 VAL 87 - HE22 GLN 16 18.83 +/- 2.44 0.000% * 0.0190% (0.04 0.02 0.02) = 0.000% QG2 ILE 100 - HN CYS 121 32.33 +/- 7.28 0.000% * 0.2726% (0.60 0.02 0.02) = 0.000% QG2 VAL 87 - HN CYS 121 41.64 +/-11.92 0.000% * 0.0883% (0.20 0.02 0.02) = 0.000% QD1 ILE 100 - HN CYS 121 31.42 +/- 6.23 0.000% * 0.3255% (0.72 0.02 0.02) = 0.000% QD1 LEU 90 - HN CYS 121 39.60 +/- 9.75 0.000% * 0.2567% (0.57 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 122 41.82 +/-11.46 0.000% * 0.0536% (0.12 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 122 34.46 +/- 7.80 0.000% * 0.1193% (0.26 0.02 0.02) = 0.000% QD1 ILE 100 - HN VAL 122 33.51 +/- 6.83 0.000% * 0.1425% (0.32 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 122 37.43 +/- 8.29 0.000% * 0.1261% (0.28 0.02 0.02) = 0.000% QG2 VAL 105 - HN CYS 121 30.59 +/- 5.03 0.000% * 0.1353% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN CYS 121 41.21 +/-11.14 0.000% * 0.0785% (0.17 0.02 0.02) = 0.000% QD1 LEU 67 - HN CYS 121 40.63 +/- 9.72 0.000% * 0.0989% (0.22 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 122 41.73 +/- 9.78 0.000% * 0.1124% (0.25 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 122 43.59 +/-12.06 0.000% * 0.0387% (0.09 0.02 0.02) = 0.000% QG2 VAL 122 - HE22 GLN 16 39.35 +/- 8.93 0.000% * 0.0808% (0.18 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 122 32.71 +/- 5.28 0.000% * 0.0592% (0.13 0.02 0.02) = 0.000% QG1 VAL 122 - HE22 GLN 16 39.53 +/- 8.83 0.000% * 0.0741% (0.16 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 43.20 +/- 8.76 0.000% * 0.1976% (0.44 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN VAL 122 43.75 +/-11.26 0.000% * 0.0344% (0.08 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 122 42.87 +/-10.07 0.000% * 0.0433% (0.10 0.02 0.02) = 0.000% QG2 VAL 125 - HE22 GLN 16 44.56 +/-10.72 0.000% * 0.0837% (0.19 0.02 0.02) = 0.000% HB ILE 101 - HN CYS 121 41.03 +/- 8.42 0.000% * 0.1103% (0.24 0.02 0.02) = 0.000% HG13 ILE 68 - HN CYS 121 44.74 +/- 9.24 0.000% * 0.0785% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 117 - HE22 GLN 16 36.03 +/- 7.25 0.000% * 0.0150% (0.03 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 45.85 +/- 9.06 0.000% * 0.0865% (0.19 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 122 43.64 +/- 8.87 0.000% * 0.0483% (0.11 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 122 47.42 +/- 9.43 0.000% * 0.0344% (0.08 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 363 (2.17, 8.07, 122.58 ppm): 36 chemical-shift based assignments, quality = 0.154, support = 6.0, residual support = 126.1: O HG2 GLN 16 - HE22 GLN 16 2.93 +/- 0.45 57.148% * 31.2320% (0.14 6.15 74.32) = 58.457% kept * O HG3 GLN 16 - HE22 GLN 16 3.36 +/- 0.46 27.129% * 37.1652% (0.19 5.60 74.32) = 33.022% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 11.877% * 21.0620% (0.09 6.79 708.91) = 8.193% kept HB3 GLU- 75 - HE22 GLN 16 8.39 +/- 2.41 2.696% * 3.6609% (0.08 1.29 0.19) = 0.323% HG2 PRO 104 - HE22 GLN 16 8.43 +/- 2.05 0.838% * 0.1226% (0.17 0.02 0.02) = 0.003% HB3 PRO 104 - HE22 GLN 16 9.76 +/- 2.17 0.210% * 0.0964% (0.14 0.02 0.02) = 0.001% HG2 GLN 102 - HE22 GLN 16 11.34 +/- 1.78 0.029% * 0.1226% (0.17 0.02 0.02) = 0.000% HB2 ASP- 82 - HE22 GLN 16 14.21 +/- 2.89 0.012% * 0.1191% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 78 - HE22 GLN 16 14.33 +/- 2.93 0.020% * 0.0410% (0.06 0.02 0.02) = 0.000% HG3 GLN 102 - HE22 GLN 16 11.11 +/- 2.12 0.034% * 0.0205% (0.03 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.004% * 0.0371% (0.05 0.02 0.02) = 0.000% HG2 MET 126 - HN VAL 122 16.25 +/- 0.82 0.002% * 0.0601% (0.09 0.02 0.02) = 0.000% HG2 MET 126 - HN CYS 121 19.27 +/- 0.88 0.001% * 0.1373% (0.20 0.02 0.02) = 0.000% HB2 ASP- 82 - HN CYS 121 41.82 +/- 9.68 0.000% * 0.5533% (0.79 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN CYS 121 41.43 +/-10.60 0.000% * 0.1904% (0.27 0.02 0.02) = 0.000% HG2 GLN 102 - HN CYS 121 38.68 +/- 7.89 0.000% * 0.5695% (0.81 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 45.11 +/-12.57 0.000% * 0.1724% (0.25 0.02 0.02) = 0.000% HG3 GLN 16 - HN CYS 121 42.61 +/- 9.93 0.000% * 0.6169% (0.88 0.02 0.02) = 0.000% HG2 PRO 104 - HN CYS 121 40.72 +/- 7.13 0.000% * 0.5695% (0.81 0.02 0.02) = 0.000% HB3 PRO 104 - HN CYS 121 40.93 +/- 7.43 0.000% * 0.4480% (0.64 0.02 0.02) = 0.000% HB2 ASP- 82 - HN VAL 122 44.34 +/- 9.84 0.000% * 0.2422% (0.35 0.02 0.02) = 0.000% HG2 GLN 16 - HN CYS 121 43.16 +/- 9.77 0.000% * 0.4715% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 122 43.98 +/-10.71 0.000% * 0.0833% (0.12 0.02 0.02) = 0.000% HB3 GLU- 75 - HN CYS 121 42.40 +/- 8.64 0.000% * 0.2635% (0.38 0.02 0.02) = 0.000% HG2 GLN 102 - HN VAL 122 41.18 +/- 8.31 0.000% * 0.2493% (0.36 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.2882% (0.41 0.02 0.02) = 0.000% HG3 GLN 16 - HN VAL 122 45.16 +/-10.29 0.000% * 0.2700% (0.38 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 122 43.31 +/- 7.53 0.000% * 0.2493% (0.36 0.02 0.02) = 0.000% HG3 GLN 102 - HN CYS 121 38.78 +/- 7.93 0.000% * 0.0952% (0.14 0.02 0.02) = 0.000% HB3 PRO 104 - HN VAL 122 43.45 +/- 7.81 0.000% * 0.1961% (0.28 0.02 0.02) = 0.000% HG2 GLN 16 - HN VAL 122 45.74 +/-10.09 0.000% * 0.2064% (0.29 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 47.86 +/-12.71 0.000% * 0.0755% (0.11 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 122 45.01 +/- 8.93 0.000% * 0.1153% (0.16 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.1261% (0.18 0.02 0.02) = 0.000% HG3 GLN 102 - HN VAL 122 41.28 +/- 8.40 0.000% * 0.0417% (0.06 0.02 0.02) = 0.000% HG2 MET 126 - HE22 GLN 16 57.85 +/-11.20 0.000% * 0.0296% (0.04 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 364 (0.86, 8.17, 122.42 ppm): 15 chemical-shift based assignments, quality = 0.189, support = 3.57, residual support = 39.4: HG3 LYS+ 117 - HN LYS+ 117 4.30 +/- 0.82 50.081% * 54.1163% (0.21 3.57 39.44) = 55.952% kept HG2 LYS+ 117 - HN LYS+ 117 4.29 +/- 0.64 49.675% * 42.9495% (0.17 3.57 39.44) = 44.047% kept QG2 ILE 100 - HN LYS+ 117 24.32 +/- 6.45 0.037% * 0.3833% (0.26 0.02 0.02) = 0.000% QD1 ILE 100 - HN LYS+ 117 23.18 +/- 5.84 0.036% * 0.3852% (0.26 0.02 0.02) = 0.000% QG2 VAL 122 - HN LYS+ 117 15.37 +/- 1.33 0.035% * 0.2884% (0.20 0.02 0.02) = 0.000% QG2 VAL 13 - HN LYS+ 117 28.10 +/- 8.74 0.026% * 0.2090% (0.14 0.02 0.02) = 0.000% QG1 VAL 40 - HN LYS+ 117 36.18 +/-11.51 0.026% * 0.1781% (0.12 0.02 0.02) = 0.000% QG1 VAL 122 - HN LYS+ 117 15.03 +/- 1.68 0.043% * 0.0990% (0.07 0.02 0.02) = 0.000% QG1 VAL 80 - HN LYS+ 117 27.19 +/- 6.65 0.025% * 0.0613% (0.04 0.02 0.02) = 0.000% QG2 VAL 125 - HN LYS+ 117 22.48 +/- 2.27 0.004% * 0.1633% (0.11 0.02 0.02) = 0.000% QD1 LEU 90 - HN LYS+ 117 32.38 +/- 6.88 0.001% * 0.3893% (0.27 0.02 0.02) = 0.000% HB ILE 101 - HN LYS+ 117 31.23 +/- 6.46 0.002% * 0.3562% (0.24 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 117 30.65 +/-10.60 0.007% * 0.0786% (0.05 0.02 0.02) = 0.000% QG2 VAL 47 - HN LYS+ 117 32.47 +/- 8.32 0.002% * 0.1633% (0.11 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 117 33.48 +/- 6.20 0.001% * 0.1792% (0.12 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 365 (1.78, 8.17, 122.42 ppm): 18 chemical-shift based assignments, quality = 0.221, support = 3.9, residual support = 33.9: O HB2 LYS+ 117 - HN LYS+ 117 3.08 +/- 0.56 46.614% * 37.4764% (0.22 4.23 39.44) = 51.479% kept O HB3 LYS+ 117 - HN LYS+ 117 3.25 +/- 0.37 32.040% * 33.3519% (0.20 4.15 39.44) = 31.490% kept * O HB3 PRO 116 - HN LYS+ 117 3.68 +/- 0.46 21.262% * 27.1791% (0.27 2.45 6.78) = 17.030% kept HB3 LYS+ 113 - HN LYS+ 117 9.40 +/- 1.17 0.074% * 0.1773% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 117 15.41 +/- 2.20 0.005% * 0.1343% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 110 - HN LYS+ 117 19.09 +/- 2.88 0.001% * 0.2044% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN LYS+ 117 22.99 +/- 4.02 0.001% * 0.1608% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 117 22.19 +/- 3.49 0.001% * 0.1693% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 42.02 +/-10.03 0.000% * 0.2095% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 40.35 +/-11.41 0.000% * 0.1343% (0.17 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN LYS+ 117 37.32 +/-13.38 0.000% * 0.1850% (0.23 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 36.31 +/-12.50 0.000% * 0.2210% (0.27 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 21.45 +/- 2.15 0.000% * 0.0438% (0.05 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 32.56 +/- 7.42 0.000% * 0.1693% (0.21 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 117 35.34 +/- 8.44 0.000% * 0.0493% (0.06 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN LYS+ 117 36.80 +/-13.06 0.000% * 0.0438% (0.05 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 117 34.02 +/- 6.94 0.000% * 0.0518% (0.06 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 117 35.32 +/- 6.67 0.000% * 0.0388% (0.05 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 366 (1.17, 8.07, 122.54 ppm): 21 chemical-shift based assignments, quality = 0.175, support = 6.56, residual support = 100.3: HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 55.000% * 67.7935% (0.18 7.39 101.50) = 84.521% kept HB2 LEU 74 - HE22 GLN 16 5.30 +/- 1.38 34.825% * 18.1098% (0.17 2.10 101.50) = 14.296% kept HB ILE 68 - HE22 GLN 16 7.78 +/- 1.68 9.470% * 5.4934% (0.07 1.56 1.02) = 1.179% kept HB3 LYS+ 66 - HE22 GLN 16 11.50 +/- 1.60 0.326% * 0.1678% (0.16 0.02 0.02) = 0.001% QG2 THR 106 - HE22 GLN 16 12.80 +/- 1.75 0.273% * 0.1834% (0.18 0.02 0.02) = 0.001% QG2 THR 106 - HN CYS 121 30.01 +/- 5.76 0.020% * 0.9530% (0.92 0.02 0.02) = 0.000% HG3 PRO 59 - HE22 GLN 16 15.92 +/- 2.00 0.057% * 0.1727% (0.17 0.02 0.02) = 0.000% QG2 THR 106 - HN VAL 122 32.18 +/- 6.09 0.011% * 0.5156% (0.50 0.02 0.02) = 0.000% HG3 PRO 59 - HN CYS 121 46.33 +/-13.00 0.001% * 0.8975% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN CYS 121 46.77 +/-11.17 0.001% * 0.8719% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN CYS 121 27.51 +/- 2.82 0.002% * 0.2703% (0.26 0.02 0.02) = 0.000% HB2 LEU 74 - HN CYS 121 42.52 +/- 8.49 0.001% * 0.8975% (0.87 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 43.20 +/- 8.76 0.001% * 0.9539% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 111 - HE22 GLN 16 24.42 +/- 3.89 0.008% * 0.0520% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN VAL 122 49.48 +/-11.41 0.001% * 0.4718% (0.46 0.02 0.02) = 0.000% HG3 PRO 59 - HN VAL 122 49.11 +/-13.12 0.001% * 0.4856% (0.47 0.02 0.02) = 0.000% HB ILE 68 - HN CYS 121 45.28 +/- 9.81 0.001% * 0.3649% (0.35 0.02 0.02) = 0.000% HB2 LEU 74 - HN VAL 122 45.16 +/- 8.87 0.000% * 0.4856% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 122 30.26 +/- 3.24 0.001% * 0.1463% (0.14 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 45.85 +/- 9.06 0.000% * 0.5161% (0.50 0.02 0.02) = 0.000% HB ILE 68 - HN VAL 122 47.97 +/-10.04 0.000% * 0.1974% (0.19 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 1 structures by 0.08 A, kept. Peak 367 (3.93, 8.07, 122.54 ppm): 33 chemical-shift based assignments, quality = 0.629, support = 3.03, residual support = 58.8: O HA VAL 122 - HN VAL 122 2.92 +/- 0.01 44.887% * 18.1224% (0.49 3.07 33.26) = 46.121% kept O HB3 CYS 121 - HN CYS 121 3.31 +/- 0.24 22.521% * 25.6219% (0.94 2.27 8.79) = 32.717% kept * HB3 CYS 121 - HN VAL 122 3.86 +/- 0.28 9.036% * 23.3684% (0.51 3.83 16.81) = 11.972% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 9.757% * 9.6889% (0.12 6.79 708.91) = 5.360% kept HA VAL 122 - HN CYS 121 4.60 +/- 0.35 3.340% * 16.6385% (0.91 1.52 16.81) = 3.151% kept HA LEU 74 - HE22 GLN 16 6.26 +/- 1.46 2.746% * 4.2660% (0.18 1.98 101.50) = 0.664% HB THR 96 - HE22 GLN 16 6.86 +/- 2.96 5.170% * 0.0420% (0.17 0.02 0.02) = 0.012% HA THR 96 - HE22 GLN 16 7.29 +/- 2.18 2.339% * 0.0212% (0.09 0.02 0.02) = 0.003% HB3 SER 77 - HE22 GLN 16 10.96 +/- 2.75 0.092% * 0.0303% (0.13 0.02 0.02) = 0.000% HB2 SER 77 - HE22 GLN 16 11.73 +/- 2.77 0.039% * 0.0179% (0.07 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.014% * 0.0395% (0.16 0.02 0.02) = 0.000% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.055% * 0.0094% (0.04 0.02 0.02) = 0.000% HA1 GLY 114 - HN CYS 121 20.50 +/- 3.16 0.002% * 0.1101% (0.46 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 48.62 +/-13.94 0.000% * 0.2050% (0.85 0.02 0.02) = 0.000% HA1 GLY 114 - HN VAL 122 23.36 +/- 3.79 0.001% * 0.0596% (0.25 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 51.26 +/-14.40 0.000% * 0.1109% (0.46 0.02 0.02) = 0.000% HB3 SER 77 - HN CYS 121 42.01 +/- 9.29 0.000% * 0.1574% (0.65 0.02 0.02) = 0.000% HA LEU 74 - HN CYS 121 42.41 +/- 8.42 0.000% * 0.2242% (0.93 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 41.83 +/- 9.66 0.000% * 0.0930% (0.39 0.02 0.02) = 0.000% HA1 GLY 114 - HE22 GLN 16 28.53 +/- 5.77 0.000% * 0.0212% (0.09 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.1483% (0.62 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 45.05 +/- 8.77 0.000% * 0.2183% (0.91 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 46.31 +/-12.08 0.000% * 0.0488% (0.20 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 122 44.57 +/- 9.47 0.000% * 0.0851% (0.35 0.02 0.02) = 0.000% HA LEU 74 - HN VAL 122 45.02 +/- 8.80 0.000% * 0.1213% (0.50 0.02 0.02) = 0.000% HB2 SER 77 - HN VAL 122 44.36 +/- 9.79 0.000% * 0.0503% (0.21 0.02 0.02) = 0.000% HA THR 96 - HN CYS 121 45.28 +/- 8.80 0.000% * 0.1101% (0.46 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 47.76 +/- 9.25 0.000% * 0.1181% (0.49 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.0802% (0.33 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 49.01 +/-12.60 0.000% * 0.0264% (0.11 0.02 0.02) = 0.000% HA VAL 122 - HE22 GLN 16 46.15 +/-10.64 0.000% * 0.0420% (0.17 0.02 0.02) = 0.000% HB3 CYS 121 - HE22 GLN 16 44.24 +/- 9.10 0.000% * 0.0434% (0.18 0.02 0.02) = 0.000% HA THR 96 - HN VAL 122 47.99 +/- 9.30 0.000% * 0.0596% (0.25 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.42, 8.07, 122.54 ppm): 27 chemical-shift based assignments, quality = 0.626, support = 3.28, residual support = 14.4: O HA CYS 121 - HN VAL 122 2.33 +/- 0.11 73.195% * 31.8190% (0.51 3.59 16.81) = 70.541% kept * O HA CYS 121 - HN CYS 121 2.86 +/- 0.07 21.966% * 42.7601% (0.94 2.61 8.79) = 28.449% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 4.477% * 6.7319% (0.06 6.79 708.91) = 0.913% HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 0.247% * 10.9668% (0.16 3.98 3.84) = 0.082% HA HIS+ 14 - HE22 GLN 16 7.15 +/- 0.55 0.108% * 4.6495% (0.17 1.60 3.28) = 0.015% HA LYS+ 66 - HE22 GLN 16 12.06 +/- 1.64 0.006% * 0.0630% (0.18 0.02 0.02) = 0.000% HA LYS+ 66 - HN CYS 121 47.38 +/-11.90 0.000% * 0.3272% (0.94 0.02 0.02) = 0.000% HA LYS+ 111 - HN CYS 121 27.72 +/- 2.94 0.000% * 0.2247% (0.65 0.02 0.02) = 0.000% HA THR 24 - HE22 GLN 16 22.75 +/- 2.46 0.000% * 0.0565% (0.16 0.02 0.02) = 0.000% HA LYS+ 111 - HE22 GLN 16 22.96 +/- 4.01 0.000% * 0.0433% (0.12 0.02 0.02) = 0.000% HA THR 24 - HN CYS 121 47.48 +/-15.33 0.000% * 0.2934% (0.84 0.02 0.02) = 0.000% HB THR 24 - HE22 GLN 16 23.48 +/- 2.74 0.000% * 0.0407% (0.12 0.02 0.02) = 0.000% HA SER 88 - HE22 GLN 16 20.50 +/- 2.64 0.000% * 0.0125% (0.04 0.02 0.02) = 0.000% HA HIS+ 14 - HN CYS 121 43.89 +/-11.36 0.000% * 0.3020% (0.87 0.02 0.02) = 0.000% HA LYS+ 111 - HN VAL 122 30.44 +/- 3.46 0.000% * 0.1216% (0.35 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 48.02 +/-15.24 0.000% * 0.2116% (0.61 0.02 0.02) = 0.000% HA LYS+ 66 - HN VAL 122 50.11 +/-12.15 0.000% * 0.1770% (0.51 0.02 0.02) = 0.000% HA THR 24 - HN VAL 122 49.93 +/-15.31 0.000% * 0.1588% (0.46 0.02 0.02) = 0.000% HA VAL 73 - HN CYS 121 43.36 +/- 8.07 0.000% * 0.2862% (0.82 0.02 0.02) = 0.000% HA HIS+ 14 - HN VAL 122 46.38 +/-11.66 0.000% * 0.1634% (0.47 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 50.42 +/-15.25 0.000% * 0.1145% (0.33 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.1030% (0.30 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 122 45.98 +/- 8.35 0.000% * 0.1548% (0.44 0.02 0.02) = 0.000% HA SER 88 - HN CYS 121 50.39 +/-12.95 0.000% * 0.0647% (0.19 0.02 0.02) = 0.000% HA CYS 121 - HE22 GLN 16 44.42 +/- 9.36 0.000% * 0.0630% (0.18 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.0557% (0.16 0.02 0.02) = 0.000% HA SER 88 - HN VAL 122 52.78 +/-13.07 0.000% * 0.0350% (0.10 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 369 (1.95, 8.07, 122.54 ppm): 39 chemical-shift based assignments, quality = 0.41, support = 3.26, residual support = 70.3: O HB VAL 122 - HN VAL 122 2.92 +/- 0.53 79.627% * 36.2929% (0.42 3.10 33.26) = 92.244% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 15.843% * 10.9564% (0.06 6.79 708.91) = 5.541% kept HB VAL 122 - HN CYS 121 5.91 +/- 0.80 1.591% * 37.5463% (0.79 1.73 16.81) = 1.907% kept HB2 GLU- 75 - HE22 GLN 16 9.13 +/- 2.00 1.067% * 5.3833% (0.15 1.29 0.19) = 0.183% HB VAL 13 - HE22 GLN 16 6.69 +/- 1.02 1.359% * 2.8362% (0.16 0.63 1.90) = 0.123% HG3 PRO 104 - HE22 GLN 16 8.54 +/- 1.53 0.420% * 0.1543% (0.06 0.10 0.02) = 0.002% HB3 LYS+ 55 - HE22 GLN 16 11.62 +/- 1.85 0.053% * 0.0964% (0.17 0.02 0.02) = 0.000% HB2 PRO 116 - HN CYS 121 14.46 +/- 0.92 0.008% * 0.2938% (0.53 0.02 0.02) = 0.000% HG3 PRO 116 - HN CYS 121 16.42 +/- 1.26 0.004% * 0.4790% (0.87 0.02 0.02) = 0.000% HG3 PRO 31 - HE22 GLN 16 16.15 +/- 2.91 0.012% * 0.0990% (0.18 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 122 17.31 +/- 1.17 0.002% * 0.1589% (0.29 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 122 19.20 +/- 1.53 0.001% * 0.2592% (0.47 0.02 0.02) = 0.000% HB ILE 29 - HE22 GLN 16 15.77 +/- 1.50 0.006% * 0.0308% (0.06 0.02 0.02) = 0.000% HG2 PRO 112 - HN CYS 121 25.96 +/- 3.18 0.000% * 0.3357% (0.61 0.02 0.02) = 0.000% HB3 GLU- 109 - HE22 GLN 16 19.45 +/- 2.70 0.002% * 0.0800% (0.14 0.02 0.02) = 0.000% HG2 PRO 112 - HE22 GLN 16 24.31 +/- 5.05 0.001% * 0.0646% (0.12 0.02 0.02) = 0.000% HB3 GLU- 109 - HN CYS 121 32.64 +/- 3.66 0.000% * 0.4155% (0.75 0.02 0.02) = 0.000% HG2 PRO 112 - HN VAL 122 28.72 +/- 3.74 0.000% * 0.1816% (0.33 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 44.71 +/-14.32 0.000% * 0.5143% (0.93 0.02 0.02) = 0.000% HB3 PRO 35 - HE22 GLN 16 20.47 +/- 2.27 0.001% * 0.0198% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 42.84 +/-11.00 0.000% * 0.5007% (0.91 0.02 0.02) = 0.000% HB VAL 13 - HN CYS 121 43.40 +/-11.75 0.000% * 0.4653% (0.84 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 121 50.85 +/-15.39 0.000% * 0.1027% (0.19 0.02 0.02) = 0.000% HG3 PRO 116 - HE22 GLN 16 30.79 +/- 6.99 0.000% * 0.0922% (0.17 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 47.38 +/-14.69 0.000% * 0.2783% (0.50 0.02 0.02) = 0.000% HB2 GLU- 75 - HN CYS 121 42.61 +/- 8.68 0.000% * 0.4334% (0.79 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 122 35.33 +/- 3.99 0.000% * 0.2248% (0.41 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 45.09 +/-13.84 0.000% * 0.1601% (0.29 0.02 0.02) = 0.000% HB VAL 13 - HN VAL 122 45.96 +/-12.08 0.000% * 0.2518% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 45.52 +/-11.13 0.000% * 0.2709% (0.49 0.02 0.02) = 0.000% HB2 PRO 116 - HE22 GLN 16 32.40 +/- 7.17 0.000% * 0.0565% (0.10 0.02 0.02) = 0.000% HG3 PRO 104 - HN CYS 121 40.94 +/- 7.10 0.000% * 0.1601% (0.29 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 122 53.47 +/-15.85 0.000% * 0.0556% (0.10 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 45.23 +/- 8.92 0.000% * 0.2345% (0.42 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.1677% (0.30 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 47.73 +/-13.98 0.000% * 0.0867% (0.16 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 122 43.52 +/- 7.51 0.000% * 0.0867% (0.16 0.02 0.02) = 0.000% HB VAL 122 - HE22 GLN 16 46.88 +/-10.99 0.000% * 0.0834% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.0907% (0.16 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 370 (8.08, 8.07, 122.54 ppm): 3 diagonal assignments: HN CYS 121 - HN CYS 121 (0.92) kept HN VAL 122 - HN VAL 122 (0.21) kept HE22 GLN 16 - HE22 GLN 16 (0.09) kept Reference assignment not found: HN VAL 122 - HN CYS 121 Peak 371 (2.36, 8.07, 122.54 ppm): 18 chemical-shift based assignments, quality = 0.698, support = 3.18, residual support = 56.2: O HB2 CYS 121 - HN CYS 121 3.25 +/- 0.64 52.132% * 43.2901% (0.87 2.56 8.79) = 63.354% kept HB2 CYS 121 - HN VAL 122 3.86 +/- 0.81 31.484% * 34.1273% (0.47 3.72 16.81) = 30.162% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 15.797% * 14.5059% (0.11 6.79 708.91) = 6.433% kept HG2 GLU- 18 - HE22 GLN 16 7.87 +/- 1.15 0.304% * 5.9901% (0.16 1.89 7.50) = 0.051% HG3 GLU- 50 - HE22 GLN 16 8.81 +/- 2.21 0.276% * 0.0513% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.006% * 0.0445% (0.11 0.02 0.02) = 0.000% HB2 HIS+ 3 - HE22 GLN 16 22.65 +/- 3.49 0.001% * 0.0344% (0.09 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 45.11 +/-12.57 0.000% * 0.2311% (0.59 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN CYS 121 47.64 +/-16.65 0.000% * 0.1786% (0.46 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN VAL 122 49.62 +/-17.16 0.000% * 0.0966% (0.25 0.02 0.02) = 0.000% HG2 GLU- 18 - HN CYS 121 44.12 +/-10.58 0.000% * 0.3291% (0.84 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 45.44 +/-12.28 0.000% * 0.2664% (0.68 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 121 43.63 +/- 9.45 0.000% * 0.2220% (0.57 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 47.86 +/-12.71 0.000% * 0.1251% (0.32 0.02 0.02) = 0.000% HG2 GLU- 18 - HN VAL 122 46.74 +/-10.90 0.000% * 0.1780% (0.46 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 48.14 +/-12.83 0.000% * 0.1442% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 122 46.32 +/- 9.81 0.000% * 0.1201% (0.31 0.02 0.02) = 0.000% HB2 CYS 121 - HE22 GLN 16 44.08 +/- 9.28 0.000% * 0.0652% (0.17 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 372 (0.87, 8.07, 122.54 ppm): 48 chemical-shift based assignments, quality = 0.415, support = 3.12, residual support = 33.9: QG1 VAL 122 - HN VAL 122 2.46 +/- 0.54 58.403% * 21.6368% (0.35 3.10 33.26) = 51.377% kept * QG2 VAL 122 - HN VAL 122 3.01 +/- 0.79 36.053% * 31.4988% (0.51 3.10 33.26) = 46.172% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 2.640% * 12.9384% (0.09 7.39 101.50) = 1.389% kept QG2 VAL 122 - HN CYS 121 5.58 +/- 0.67 0.913% * 26.5639% (0.94 1.41 16.81) = 0.986% HB ILE 101 - HE22 GLN 16 6.01 +/- 1.97 0.968% * 1.7036% (0.08 1.05 9.27) = 0.067% QG1 VAL 122 - HN CYS 121 5.28 +/- 0.79 0.572% * 0.2584% (0.65 0.02 16.81) = 0.006% QG2 VAL 13 - HE22 GLN 16 6.40 +/- 0.91 0.206% * 0.3348% (0.03 0.60 1.90) = 0.003% QG2 VAL 125 - HN VAL 122 10.36 +/- 1.21 0.012% * 0.1765% (0.44 0.02 0.02) = 0.000% QG2 ILE 100 - HE22 GLN 16 9.35 +/- 1.63 0.021% * 0.0628% (0.16 0.02 0.02) = 0.000% QG2 VAL 105 - HE22 GLN 16 11.21 +/- 2.47 0.084% * 0.0143% (0.04 0.02 0.02) = 0.000% QG2 VAL 125 - HN CYS 121 12.39 +/- 1.14 0.003% * 0.3263% (0.82 0.02 0.02) = 0.000% QG2 VAL 47 - HE22 GLN 16 11.45 +/- 2.68 0.017% * 0.0628% (0.16 0.02 0.02) = 0.000% QD1 ILE 100 - HE22 GLN 16 10.10 +/- 1.88 0.016% * 0.0633% (0.16 0.02 0.02) = 0.000% QG1 VAL 47 - HE22 GLN 16 10.97 +/- 3.27 0.064% * 0.0127% (0.03 0.02 0.02) = 0.000% QG1 VAL 40 - HN CYS 121 42.94 +/-13.62 0.002% * 0.3373% (0.84 0.02 0.02) = 0.000% QD1 LEU 90 - HE22 GLN 16 13.50 +/- 2.79 0.009% * 0.0605% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN CYS 121 12.96 +/- 1.11 0.003% * 0.1161% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN CYS 121 12.37 +/- 1.38 0.003% * 0.0744% (0.19 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 122 45.05 +/-14.08 0.001% * 0.1825% (0.46 0.02 0.02) = 0.000% QG1 VAL 80 - HE22 GLN 16 12.54 +/- 2.09 0.005% * 0.0381% (0.10 0.02 0.02) = 0.000% QG1 VAL 40 - HE22 GLN 16 17.50 +/- 3.26 0.001% * 0.0649% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 122 15.87 +/- 1.30 0.001% * 0.0628% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN VAL 122 15.27 +/- 1.57 0.001% * 0.0403% (0.10 0.02 0.02) = 0.000% QG2 VAL 47 - HN CYS 121 39.56 +/-11.00 0.000% * 0.3263% (0.82 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 122 41.73 +/-11.46 0.000% * 0.1765% (0.44 0.02 0.02) = 0.000% QG2 ILE 100 - HN CYS 121 32.33 +/- 7.28 0.000% * 0.3263% (0.82 0.02 0.02) = 0.000% QG1 VAL 80 - HN CYS 121 35.30 +/- 8.09 0.000% * 0.1979% (0.49 0.02 0.02) = 0.000% QD1 LEU 90 - HN CYS 121 39.60 +/- 9.75 0.000% * 0.3142% (0.79 0.02 0.02) = 0.000% QG1 VAL 47 - HN CYS 121 39.60 +/-11.02 0.000% * 0.0659% (0.16 0.02 0.02) = 0.000% QD1 ILE 100 - HN CYS 121 31.42 +/- 6.23 0.000% * 0.3291% (0.82 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 122 34.46 +/- 7.80 0.000% * 0.1765% (0.44 0.02 0.02) = 0.000% QD1 ILE 100 - HN VAL 122 33.51 +/- 6.83 0.000% * 0.1781% (0.44 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 122 41.82 +/-11.46 0.000% * 0.0356% (0.09 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 122 37.43 +/- 8.29 0.000% * 0.1071% (0.27 0.02 0.02) = 0.000% QG2 VAL 13 - HN CYS 121 36.23 +/-10.32 0.000% * 0.0580% (0.15 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 122 41.73 +/- 9.78 0.000% * 0.1700% (0.42 0.02 0.02) = 0.000% QG2 VAL 13 - HN VAL 122 38.37 +/-10.62 0.000% * 0.0314% (0.08 0.02 0.02) = 0.000% QG2 VAL 105 - HN CYS 121 30.59 +/- 5.03 0.000% * 0.0744% (0.19 0.02 0.02) = 0.000% QG2 VAL 122 - HE22 GLN 16 39.35 +/- 8.93 0.000% * 0.0724% (0.18 0.02 0.02) = 0.000% HB ILE 101 - HN CYS 121 41.03 +/- 8.42 0.000% * 0.1686% (0.42 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 43.20 +/- 8.76 0.000% * 0.1820% (0.45 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 122 32.71 +/- 5.28 0.000% * 0.0403% (0.10 0.02 0.02) = 0.000% QG1 VAL 122 - HE22 GLN 16 39.53 +/- 8.83 0.000% * 0.0497% (0.12 0.02 0.02) = 0.000% QG2 VAL 125 - HE22 GLN 16 44.56 +/-10.72 0.000% * 0.0628% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 117 - HE22 GLN 16 36.03 +/- 7.25 0.000% * 0.0223% (0.06 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 122 43.64 +/- 8.87 0.000% * 0.0912% (0.23 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 45.85 +/- 9.06 0.000% * 0.0985% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 117 - HE22 GLN 16 36.31 +/- 7.07 0.000% * 0.0143% (0.04 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.79, 8.20, 122.46 ppm): 18 chemical-shift based assignments, quality = 0.948, support = 3.97, residual support = 35.5: * O HB2 LYS+ 117 - HN LYS+ 117 3.08 +/- 0.56 45.648% * 36.4088% (0.98 4.23 39.44) = 53.001% kept O HB3 LYS+ 117 - HN LYS+ 117 3.25 +/- 0.37 31.058% * 35.4139% (0.97 4.15 39.44) = 35.076% kept O HB3 PRO 116 - HN LYS+ 117 3.68 +/- 0.46 20.612% * 16.9303% (0.78 2.45 6.78) = 11.129% kept HD3 LYS+ 117 - HN LYS+ 117 5.13 +/- 0.47 2.600% * 9.5756% (0.24 4.46 39.44) = 0.794% HB3 LYS+ 113 - HN LYS+ 117 9.40 +/- 1.17 0.072% * 0.1723% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 117 15.41 +/- 2.20 0.005% * 0.1630% (0.93 0.02 0.02) = 0.000% HD2 LYS+ 110 - HN LYS+ 117 19.09 +/- 2.88 0.001% * 0.1663% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 117 22.19 +/- 3.49 0.001% * 0.1719% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 40.35 +/-11.41 0.000% * 0.1630% (0.93 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 42.02 +/-10.03 0.000% * 0.1630% (0.93 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 21.45 +/- 2.15 0.000% * 0.0906% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN LYS+ 117 22.99 +/- 4.02 0.001% * 0.0588% (0.33 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN LYS+ 117 37.32 +/-13.38 0.000% * 0.1719% (0.98 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 36.31 +/-12.50 0.000% * 0.1439% (0.82 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 32.56 +/- 7.42 0.000% * 0.0647% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 117 33.47 +/- 6.49 0.000% * 0.0708% (0.40 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 117 34.02 +/- 6.94 0.000% * 0.0411% (0.23 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 117 33.17 +/- 5.69 0.000% * 0.0302% (0.17 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 374 (0.85, 8.20, 122.46 ppm): 14 chemical-shift based assignments, quality = 0.963, support = 3.57, residual support = 39.4: * HG3 LYS+ 117 - HN LYS+ 117 4.30 +/- 0.82 49.772% * 49.9560% (0.98 3.57 39.44) = 51.110% kept HG2 LYS+ 117 - HN LYS+ 117 4.29 +/- 0.64 49.331% * 48.2110% (0.95 3.57 39.44) = 48.888% kept HG2 LYS+ 113 - HN LYS+ 117 9.86 +/- 1.48 0.434% * 0.0779% (0.27 0.02 0.02) = 0.001% HG3 LYS+ 113 - HN LYS+ 117 10.37 +/- 1.40 0.305% * 0.0432% (0.15 0.02 0.02) = 0.000% QD1 ILE 100 - HN LYS+ 117 23.18 +/- 5.84 0.036% * 0.2802% (0.98 0.02 0.02) = 0.000% QG2 VAL 13 - HN LYS+ 117 28.10 +/- 8.74 0.026% * 0.2587% (0.90 0.02 0.02) = 0.000% QG2 ILE 100 - HN LYS+ 117 24.32 +/- 6.45 0.037% * 0.1700% (0.59 0.02 0.02) = 0.000% QG2 VAL 122 - HN LYS+ 117 15.37 +/- 1.33 0.035% * 0.0865% (0.30 0.02 0.02) = 0.000% QG1 VAL 13 - HN LYS+ 117 27.90 +/- 8.27 0.013% * 0.1256% (0.44 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 117 30.65 +/-10.60 0.007% * 0.1586% (0.55 0.02 0.02) = 0.000% HB ILE 101 - HN LYS+ 117 31.23 +/- 6.46 0.002% * 0.2704% (0.95 0.02 0.02) = 0.000% QD1 LEU 90 - HN LYS+ 117 32.38 +/- 6.88 0.001% * 0.1813% (0.63 0.02 0.02) = 0.000% QG1 VAL 94 - HN LYS+ 117 29.76 +/- 5.90 0.002% * 0.0624% (0.22 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 117 33.48 +/- 6.20 0.001% * 0.1181% (0.41 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 375 (8.20, 8.20, 122.46 ppm): 1 diagonal assignment: * HN LYS+ 117 - HN LYS+ 117 (0.93) kept Peak 376 (1.37, 8.20, 122.46 ppm): 10 chemical-shift based assignments, quality = 0.833, support = 0.0196, residual support = 0.0196: HB2 LYS+ 120 - HN LYS+ 117 10.97 +/- 1.22 88.812% * 12.9630% (0.85 0.02 0.02) = 90.348% kept QG2 THR 39 - HN LYS+ 117 36.74 +/-12.00 5.145% * 13.4024% (0.88 0.02 0.02) = 5.411% kept HB3 LYS+ 20 - HN LYS+ 117 34.82 +/-10.12 0.956% * 14.9110% (0.98 0.02 0.02) = 1.118% kept HG3 ARG+ 22 - HN LYS+ 117 37.31 +/-12.37 1.487% * 9.0641% (0.59 0.02 0.02) = 1.058% kept HB2 LYS+ 20 - HN LYS+ 117 34.91 +/- 9.90 0.660% * 12.4825% (0.82 0.02 0.02) = 0.646% HD3 LYS+ 20 - HN LYS+ 117 34.44 +/- 9.77 1.214% * 4.6125% (0.30 0.02 0.02) = 0.440% QB ALA 91 - HN LYS+ 117 33.01 +/- 5.67 0.331% * 11.9664% (0.78 0.02 0.02) = 0.311% HG3 LYS+ 20 - HN LYS+ 117 34.69 +/- 9.76 0.783% * 4.6125% (0.30 0.02 0.02) = 0.284% HG13 ILE 19 - HN LYS+ 117 35.59 +/- 9.76 0.317% * 8.4607% (0.55 0.02 0.02) = 0.211% HG LEU 74 - HN LYS+ 117 33.48 +/- 6.20 0.295% * 7.5248% (0.49 0.02 0.02) = 0.174% Distance limit 5.50 A violated in 19 structures by 5.24 A, eliminated. Peak unassigned. Peak 377 (4.78, 8.20, 122.46 ppm): 6 chemical-shift based assignments, quality = 0.979, support = 2.39, residual support = 6.49: * O HA PRO 116 - HN LYS+ 117 2.79 +/- 0.50 89.331% * 71.1195% (0.98 2.45 6.78) = 95.592% kept HA ASP- 115 - HN LYS+ 117 5.54 +/- 1.15 10.612% * 27.6046% (0.95 0.99 0.02) = 4.407% kept HA LYS+ 113 - HN LYS+ 117 10.55 +/- 1.13 0.056% * 0.5350% (0.90 0.02 0.02) = 0.000% HA ASN 15 - HN LYS+ 117 34.29 +/- 9.04 0.001% * 0.5782% (0.98 0.02 0.02) = 0.000% HA VAL 40 - HN LYS+ 117 42.77 +/-13.14 0.001% * 0.0784% (0.13 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 117 34.02 +/- 6.94 0.000% * 0.0843% (0.14 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 378 (4.36, 8.20, 122.46 ppm): 15 chemical-shift based assignments, quality = 0.98, support = 3.57, residual support = 39.4: O HA LYS+ 117 - HN LYS+ 117 2.81 +/- 0.16 99.989% * 94.9134% (0.98 3.57 39.44) = 100.000% kept HA ALA 37 - HN LYS+ 117 44.01 +/-15.12 0.007% * 0.3014% (0.55 0.02 0.02) = 0.000% HA THR 38 - HN LYS+ 117 43.11 +/-14.31 0.002% * 0.4069% (0.75 0.02 0.02) = 0.000% HA2 GLY 26 - HN LYS+ 117 36.98 +/-13.81 0.000% * 0.5218% (0.96 0.02 0.02) = 0.000% HA1 GLY 26 - HN LYS+ 117 37.10 +/-13.64 0.001% * 0.4915% (0.90 0.02 0.02) = 0.000% HA ASN 57 - HN LYS+ 117 35.77 +/- 9.82 0.001% * 0.2801% (0.52 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN LYS+ 117 37.72 +/-13.17 0.000% * 0.4915% (0.90 0.02 0.02) = 0.000% HA HIS+ 3 - HN LYS+ 117 39.03 +/-13.65 0.000% * 0.4447% (0.82 0.02 0.02) = 0.000% HA LYS+ 60 - HN LYS+ 117 39.88 +/-10.72 0.000% * 0.3444% (0.63 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 117 33.55 +/- 5.56 0.000% * 0.5311% (0.98 0.02 0.02) = 0.000% HB THR 61 - HN LYS+ 117 40.38 +/-10.13 0.000% * 0.2189% (0.40 0.02 0.02) = 0.000% HA MET 1 - HN LYS+ 117 41.13 +/-13.32 0.000% * 0.5218% (0.96 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 117 34.02 +/- 6.94 0.000% * 0.1866% (0.34 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 117 34.47 +/- 7.50 0.000% * 0.1643% (0.30 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 117 36.41 +/- 6.72 0.000% * 0.1816% (0.33 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 379 (8.70, 8.71, 122.58 ppm): 1 diagonal assignment: * HN VAL 40 - HN VAL 40 (0.86) kept Peak 380 (2.47, 8.71, 122.58 ppm): 6 chemical-shift based assignments, quality = 0.935, support = 4.26, residual support = 24.2: * O HB VAL 40 - HN VAL 40 2.72 +/- 0.60 98.890% * 98.8611% (0.94 4.26 24.24) = 99.998% kept HG3 PRO 35 - HN VAL 40 10.24 +/- 3.90 1.050% * 0.2015% (0.41 0.02 0.02) = 0.002% HG3 GLU- 45 - HN VAL 40 10.62 +/- 0.99 0.058% * 0.0663% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 40 19.23 +/- 3.51 0.002% * 0.4122% (0.83 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 40 20.42 +/- 1.80 0.001% * 0.3367% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN VAL 40 32.87 +/- 4.42 0.000% * 0.1222% (0.25 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 381 (0.88, 8.71, 122.58 ppm): 17 chemical-shift based assignments, quality = 0.989, support = 3.46, residual support = 24.2: * QG1 VAL 40 - HN VAL 40 2.75 +/- 0.69 99.676% * 94.9609% (0.99 3.46 24.24) = 99.999% kept QG2 VAL 47 - HN VAL 40 10.54 +/- 1.54 0.131% * 0.5475% (0.99 0.02 0.02) = 0.001% QG1 VAL 47 - HN VAL 40 9.64 +/- 1.29 0.143% * 0.2059% (0.37 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 40 22.74 +/- 4.80 0.013% * 0.3328% (0.60 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 40 14.57 +/- 3.99 0.021% * 0.1694% (0.31 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 40 22.99 +/- 4.93 0.008% * 0.3107% (0.56 0.02 0.02) = 0.000% QD1 ILE 100 - HN VAL 40 23.71 +/- 4.41 0.003% * 0.4372% (0.79 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 40 23.18 +/- 4.61 0.002% * 0.2256% (0.41 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 40 21.71 +/- 2.39 0.001% * 0.2763% (0.50 0.02 0.02) = 0.000% QG1 VAL 122 - HN VAL 40 46.54 +/-14.26 0.000% * 0.5065% (0.91 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 40 26.30 +/- 4.27 0.000% * 0.4394% (0.79 0.02 0.02) = 0.000% QG2 VAL 122 - HN VAL 40 46.40 +/-13.98 0.000% * 0.4921% (0.89 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 40 20.88 +/- 2.66 0.001% * 0.1368% (0.25 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 40 23.96 +/- 3.40 0.001% * 0.1222% (0.22 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 40 28.75 +/- 5.46 0.000% * 0.1526% (0.27 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 40 51.23 +/-14.44 0.000% * 0.5475% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN VAL 40 31.53 +/- 4.46 0.000% * 0.1368% (0.25 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 382 (4.73, 8.71, 122.58 ppm): 7 chemical-shift based assignments, quality = 0.305, support = 4.36, residual support = 24.2: * O HA VAL 40 - HN VAL 40 2.82 +/- 0.04 99.983% * 95.3750% (0.31 4.36 24.24) = 100.000% kept HA PRO 31 - HN VAL 40 14.91 +/- 2.66 0.009% * 1.2722% (0.89 0.02 0.02) = 0.000% HA2 GLY 30 - HN VAL 40 17.43 +/- 2.48 0.003% * 0.9177% (0.64 0.02 0.02) = 0.000% HA MET 118 - HN VAL 40 46.24 +/-14.79 0.004% * 0.5324% (0.37 0.02 0.02) = 0.000% HA HIS+ 7 - HN VAL 40 29.67 +/- 7.56 0.000% * 1.1849% (0.83 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 40 20.42 +/- 1.80 0.001% * 0.2340% (0.16 0.02 0.02) = 0.000% HA HIS+ 5 - HN VAL 40 32.14 +/- 8.07 0.000% * 0.4839% (0.34 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 383 (3.43, 8.71, 122.58 ppm): 8 chemical-shift based assignments, quality = 0.989, support = 1.05, residual support = 2.1: * O HA THR 39 - HN VAL 40 2.70 +/- 0.53 99.981% * 92.9978% (0.99 1.05 2.10) = 100.000% kept HA VAL 62 - HN VAL 40 16.18 +/- 2.69 0.007% * 1.0776% (0.60 0.02 0.02) = 0.000% HB2 SER 69 - HN VAL 40 20.75 +/- 4.24 0.003% * 1.6807% (0.94 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 40 20.42 +/- 1.80 0.001% * 1.6961% (0.94 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 40 15.23 +/- 1.02 0.006% * 0.2854% (0.16 0.02 0.02) = 0.000% HB3 TRP 51 - HN VAL 40 19.51 +/- 3.03 0.002% * 0.3112% (0.17 0.02 0.02) = 0.000% HB THR 79 - HN VAL 40 32.47 +/- 4.39 0.000% * 1.6401% (0.91 0.02 0.02) = 0.000% HA VAL 80 - HN VAL 40 29.51 +/- 4.52 0.000% * 0.3112% (0.17 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 384 (8.16, 8.71, 122.58 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 3.95, residual support = 18.7: * T HN SER 41 - HN VAL 40 2.56 +/- 0.12 99.973% * 99.8306% (0.99 10.00 3.95 18.67) = 100.000% kept HN ALA 33 - HN VAL 40 11.68 +/- 1.76 0.019% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HN VAL 40 49.87 +/-16.17 0.004% * 0.0606% (0.60 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN VAL 40 47.64 +/-15.22 0.004% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HN SER 77 - HN VAL 40 27.49 +/- 4.09 0.000% * 0.0686% (0.68 1.00 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 385 (0.71, 8.71, 122.58 ppm): 15 chemical-shift based assignments, quality = 0.718, support = 4.15, residual support = 24.2: * QG2 VAL 40 - HN VAL 40 2.63 +/- 0.71 99.824% * 95.4349% (0.72 4.15 24.24) = 99.999% kept QG2 ILE 48 - HN VAL 40 12.47 +/- 1.37 0.032% * 0.6337% (0.99 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 40 13.56 +/- 2.57 0.065% * 0.1762% (0.27 0.02 0.02) = 0.000% HG LEU 67 - HN VAL 40 17.79 +/- 4.82 0.014% * 0.4602% (0.72 0.02 0.02) = 0.000% HG2 PRO 59 - HN VAL 40 20.37 +/- 5.45 0.011% * 0.4843% (0.76 0.02 0.02) = 0.000% HG12 ILE 19 - HN VAL 40 16.44 +/- 3.13 0.022% * 0.1254% (0.20 0.02 0.02) = 0.000% QG2 ILE 101 - HN VAL 40 19.84 +/- 2.99 0.004% * 0.6212% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN VAL 40 51.07 +/-16.53 0.004% * 0.4100% (0.64 0.02 0.02) = 0.000% QD1 ILE 68 - HN VAL 40 17.45 +/- 2.82 0.005% * 0.3085% (0.48 0.02 0.02) = 0.000% QD1 LEU 9 - HN VAL 40 24.47 +/- 7.44 0.007% * 0.1956% (0.31 0.02 0.02) = 0.000% QD2 LEU 9 - HN VAL 40 24.35 +/- 6.73 0.003% * 0.3085% (0.48 0.02 0.02) = 0.000% QG2 VAL 94 - HN VAL 40 18.18 +/- 2.37 0.004% * 0.1411% (0.22 0.02 0.02) = 0.000% HB2 LEU 9 - HN VAL 40 28.88 +/- 7.57 0.001% * 0.4843% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN VAL 40 18.91 +/- 2.77 0.003% * 0.1254% (0.20 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 40 21.71 +/- 2.39 0.002% * 0.0908% (0.14 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 386 (4.95, 8.71, 122.58 ppm): 1 chemical-shift based assignment, quality = 0.173, support = 0.02, residual support = 0.02: HA HIS+ 98 - HN VAL 40 24.79 +/- 5.20 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 5.07 A violated in 20 structures by 19.73 A, eliminated. Peak unassigned. Peak 387 (8.25, 8.27, 122.56 ppm): 1 diagonal assignment: HN HIS+ 7 - HN HIS+ 7 (0.61) kept Reference assignment not found: HN HIS+ 8 - HN HIS+ 7 Peak 388 (4.83, 8.27, 122.56 ppm): 2 chemical-shift based assignments, quality = 0.67, support = 0.02, residual support = 0.02: HA MET 97 - HN HIS+ 7 19.80 +/- 5.93 60.481% * 67.0647% (0.76 0.02 0.02) = 75.706% kept HA GLU- 107 - HN HIS+ 7 23.64 +/-10.06 39.519% * 32.9353% (0.38 0.02 0.02) = 24.294% kept Distance limit 4.54 A violated in 20 structures by 11.72 A, eliminated. Peak unassigned. Peak 389 (4.74, 8.27, 122.56 ppm): 7 chemical-shift based assignments, quality = 0.973, support = 0.992, residual support = 1.72: * O HA HIS+ 7 - HN HIS+ 7 2.80 +/- 0.15 91.210% * 64.2344% (0.99 1.00 1.79) = 95.335% kept HA HIS+ 5 - HN HIS+ 7 4.30 +/- 0.44 8.778% * 32.6580% (0.61 0.83 0.13) = 4.665% kept HA PRO 31 - HN HIS+ 7 24.42 +/- 6.63 0.007% * 0.8385% (0.65 0.02 0.02) = 0.000% HA2 GLY 30 - HN HIS+ 7 22.74 +/- 6.38 0.004% * 0.4865% (0.38 0.02 0.02) = 0.000% HA VAL 40 - HN HIS+ 7 29.25 +/- 7.57 0.001% * 0.7338% (0.57 0.02 0.02) = 0.000% HA MET 118 - HN HIS+ 7 40.37 +/-14.45 0.000% * 0.8385% (0.65 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 7 21.58 +/- 2.88 0.001% * 0.2104% (0.16 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 390 (8.42, 8.43, 122.24 ppm): 1 diagonal assignment: HN GLU- 75 - HN GLU- 75 (0.89) kept Reference assignment not found: HN LEU 74 - HN GLU- 75 Peak 391 (2.23, 8.43, 122.24 ppm): 26 chemical-shift based assignments, quality = 0.979, support = 2.51, residual support = 16.6: * HG3 GLU- 75 - HN GLU- 75 4.11 +/- 0.52 82.412% * 64.0370% (1.00 2.51 17.23) = 96.279% kept HD3 PRO 52 - HN GLU- 75 6.76 +/- 0.75 6.430% * 31.1209% (0.51 2.38 0.88) = 3.651% kept HB3 PRO 52 - HN GLU- 75 8.42 +/- 1.63 4.563% * 0.4702% (0.92 0.02 0.88) = 0.039% HB2 GLU- 50 - HN GLU- 75 11.49 +/- 2.81 2.975% * 0.3090% (0.61 0.02 0.02) = 0.017% HB VAL 80 - HN GLU- 75 9.09 +/- 1.86 2.017% * 0.2479% (0.49 0.02 0.02) = 0.009% HG3 GLU- 107 - HN GLU- 75 14.37 +/- 3.58 0.190% * 0.3295% (0.65 0.02 0.02) = 0.001% HG3 GLU- 10 - HN LYS+ 113 27.13 +/-10.19 0.355% * 0.1561% (0.31 0.02 0.02) = 0.001% HG2 GLU- 56 - HN GLU- 75 14.63 +/- 2.42 0.100% * 0.4419% (0.87 0.02 0.02) = 0.001% HG3 GLU- 107 - HN LYS+ 113 14.84 +/- 2.98 0.192% * 0.1126% (0.22 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 75 17.01 +/- 3.32 0.047% * 0.4568% (0.89 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 75 12.83 +/- 2.15 0.267% * 0.0786% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 75 15.63 +/- 2.14 0.096% * 0.1962% (0.38 0.02 0.02) = 0.000% HG3 GLU- 109 - HN LYS+ 113 12.50 +/- 1.54 0.183% * 0.0847% (0.17 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 75 18.01 +/- 3.91 0.032% * 0.2479% (0.49 0.02 0.02) = 0.000% HG3 MET 118 - HN LYS+ 113 16.00 +/- 1.80 0.036% * 0.1453% (0.28 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 113 25.99 +/- 5.40 0.027% * 0.1606% (0.31 0.02 0.02) = 0.000% HG3 GLU- 75 - HN LYS+ 113 24.40 +/- 5.49 0.016% * 0.1740% (0.34 0.02 0.02) = 0.000% HG2 GLU- 56 - HN LYS+ 113 27.72 +/- 6.37 0.015% * 0.1509% (0.30 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 113 28.81 +/- 7.18 0.024% * 0.0670% (0.13 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 0.006% * 0.0893% (0.17 0.02 0.02) = 0.000% HB VAL 80 - HN LYS+ 113 25.17 +/- 5.33 0.006% * 0.0847% (0.17 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 113 28.36 +/- 6.78 0.003% * 0.1055% (0.21 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 75 36.23 +/- 7.15 0.001% * 0.4255% (0.83 0.02 0.02) = 0.000% HG3 GLU- 54 - HN LYS+ 113 26.11 +/- 6.28 0.007% * 0.0268% (0.05 0.02 0.02) = 0.000% HG3 MET 126 - HN LYS+ 113 39.97 +/- 5.77 0.000% * 0.0715% (0.14 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 75 56.74 +/-10.50 0.000% * 0.2094% (0.41 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 392 (1.55, 8.43, 122.24 ppm): 26 chemical-shift based assignments, quality = 0.191, support = 1.98, residual support = 0.732: HD3 PRO 52 - HN GLU- 75 6.76 +/- 0.75 11.750% * 63.0628% (0.14 2.38 0.88) = 82.925% kept HG LEU 17 - HN GLU- 75 5.55 +/- 1.64 55.240% * 1.4541% (0.37 0.02 0.02) = 8.989% kept QG2 VAL 80 - HN GLU- 75 7.01 +/- 2.08 31.788% * 2.1935% (0.56 0.02 0.02) = 7.803% kept HB3 LEU 90 - HN GLU- 75 14.15 +/- 3.06 0.281% * 3.3608% (0.87 0.02 0.02) = 0.106% QG2 THR 24 - HN GLU- 75 22.71 +/- 4.22 0.139% * 3.8402% (0.99 0.02 0.02) = 0.060% HB ILE 19 - HN GLU- 75 13.54 +/- 2.12 0.184% * 1.3216% (0.34 0.02 0.02) = 0.027% HB3 LEU 9 - HN GLU- 75 18.97 +/- 4.18 0.053% * 3.3608% (0.87 0.02 0.02) = 0.020% HB3 LEU 9 - HN LYS+ 113 27.26 +/-11.39 0.125% * 1.1481% (0.30 0.02 0.02) = 0.016% HB3 LEU 23 - HN GLU- 75 24.35 +/- 4.07 0.033% * 3.4747% (0.89 0.02 0.02) = 0.013% HG13 ILE 29 - HN GLU- 75 20.13 +/- 3.07 0.027% * 3.6651% (0.94 0.02 0.02) = 0.011% HD3 LYS+ 60 - HN GLU- 75 19.87 +/- 3.07 0.034% * 1.7370% (0.45 0.02 0.02) = 0.007% HG LEU 9 - HN GLU- 75 19.69 +/- 3.96 0.044% * 1.1958% (0.31 0.02 0.02) = 0.006% HG3 LYS+ 60 - HN GLU- 75 20.30 +/- 3.02 0.023% * 1.1958% (0.31 0.02 0.02) = 0.003% HB2 PRO 31 - HN LYS+ 113 30.11 +/-10.83 0.119% * 0.2042% (0.05 0.02 0.02) = 0.003% HG13 ILE 29 - HN LYS+ 113 29.91 +/-10.17 0.017% * 1.2520% (0.32 0.02 0.02) = 0.002% HG LEU 9 - HN LYS+ 113 27.46 +/-11.41 0.051% * 0.4085% (0.11 0.02 0.02) = 0.002% QG2 VAL 80 - HN LYS+ 113 20.68 +/- 4.19 0.021% * 0.7493% (0.19 0.02 0.02) = 0.002% HB2 PRO 31 - HN GLU- 75 19.35 +/- 3.67 0.026% * 0.5978% (0.15 0.02 0.02) = 0.002% QG2 THR 24 - HN LYS+ 113 29.13 +/- 9.04 0.011% * 1.3118% (0.34 0.02 0.02) = 0.002% HB3 LEU 23 - HN LYS+ 113 33.17 +/-10.17 0.006% * 1.1870% (0.31 0.02 0.02) = 0.001% HB ILE 19 - HN LYS+ 113 28.10 +/- 7.78 0.009% * 0.4515% (0.12 0.02 0.02) = 0.000% HG LEU 17 - HN LYS+ 113 25.05 +/- 4.66 0.007% * 0.4967% (0.13 0.02 0.02) = 0.000% HB3 LEU 90 - HN LYS+ 113 32.33 +/- 5.91 0.002% * 1.1481% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LYS+ 113 33.07 +/- 7.87 0.003% * 0.5934% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LYS+ 113 33.12 +/- 7.95 0.003% * 0.4085% (0.11 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 0.005% * 0.1809% (0.05 0.02 0.02) = 0.000% Reference assignment not found: HG LEU 74 - HN GLU- 75 Distance limit 4.49 A violated in 1 structures by 0.14 A, kept. Not enough quality. Peak unassigned. Peak 393 (2.02, 8.43, 122.24 ppm): 32 chemical-shift based assignments, quality = 0.355, support = 3.65, residual support = 16.8: O HB2 PRO 112 - HN LYS+ 113 2.64 +/- 0.62 59.224% * 24.4239% (0.34 3.76 16.65) = 58.767% kept O HB3 GLU- 75 - HN GLU- 75 3.07 +/- 0.55 31.212% * 23.7735% (0.40 3.11 17.23) = 30.146% kept * O HB3 PRO 112 - HN LYS+ 113 3.56 +/- 0.48 8.851% * 30.3202% (0.34 4.63 16.65) = 10.902% kept HD3 PRO 52 - HN GLU- 75 6.76 +/- 0.75 0.269% * 16.6401% (0.36 2.38 0.88) = 0.182% HB VAL 105 - HN GLU- 75 9.89 +/- 3.32 0.081% * 0.3203% (0.83 0.02 0.02) = 0.001% HG2 PRO 116 - HN LYS+ 113 9.18 +/- 1.32 0.107% * 0.1307% (0.34 0.02 0.02) = 0.001% HB2 HIS+ 14 - HN GLU- 75 12.50 +/- 2.76 0.037% * 0.3071% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN LYS+ 113 8.30 +/- 1.21 0.180% * 0.0587% (0.15 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 75 13.83 +/- 3.50 0.012% * 0.2326% (0.61 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 75 17.51 +/- 2.83 0.002% * 0.2931% (0.76 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 113 15.19 +/- 2.83 0.008% * 0.0795% (0.21 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 75 16.16 +/- 2.68 0.002% * 0.2785% (0.72 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 75 15.72 +/- 3.32 0.004% * 0.1066% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 75 18.77 +/- 3.81 0.001% * 0.3628% (0.94 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 75 19.89 +/- 3.65 0.001% * 0.3628% (0.94 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 75 16.37 +/- 3.36 0.003% * 0.0519% (0.14 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 75 16.78 +/- 2.51 0.001% * 0.0956% (0.25 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 75 23.02 +/- 3.78 0.000% * 0.3835% (1.00 0.02 0.02) = 0.000% HB VAL 105 - HN LYS+ 113 18.95 +/- 2.64 0.001% * 0.1094% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 75 20.00 +/- 3.51 0.000% * 0.1719% (0.45 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN LYS+ 113 25.92 +/- 7.55 0.001% * 0.1049% (0.27 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 75 24.00 +/- 3.91 0.000% * 0.3801% (0.99 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 113 32.39 +/- 9.27 0.001% * 0.1001% (0.26 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LYS+ 113 26.86 +/- 9.64 0.002% * 0.0177% (0.05 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 75 30.58 +/- 5.36 0.000% * 0.3826% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 113 33.43 +/- 9.10 0.000% * 0.1239% (0.32 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 113 34.92 +/- 7.79 0.000% * 0.1239% (0.32 0.02 0.02) = 0.000% HG2 PRO 86 - HN LYS+ 113 31.90 +/- 7.73 0.000% * 0.0951% (0.25 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 113 24.52 +/- 4.83 0.000% * 0.0522% (0.14 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 0.000% * 0.0477% (0.12 0.02 0.02) = 0.000% HB VAL 62 - HN LYS+ 113 31.80 +/- 7.10 0.000% * 0.0364% (0.09 0.02 0.02) = 0.000% HG3 PRO 86 - HN LYS+ 113 32.84 +/- 7.93 0.000% * 0.0327% (0.08 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.40, 8.43, 122.24 ppm): 22 chemical-shift based assignments, quality = 0.436, support = 3.43, residual support = 5.3: HG LEU 74 - HN GLU- 75 4.83 +/- 0.52 87.867% * 90.8395% (0.44 3.43 5.31) = 99.967% kept QG2 THR 38 - HN LYS+ 113 29.67 +/-10.06 3.006% * 0.2678% (0.22 0.02 0.02) = 0.010% HG3 LYS+ 108 - HN LYS+ 113 12.79 +/- 3.34 5.799% * 0.1032% (0.08 0.02 0.02) = 0.007% QB ALA 37 - HN LYS+ 113 31.19 +/-11.27 1.889% * 0.2678% (0.22 0.02 0.02) = 0.006% HD3 LYS+ 20 - HN GLU- 75 15.04 +/- 3.39 0.224% * 1.2090% (1.00 0.02 0.02) = 0.003% HB2 LYS+ 20 - HN GLU- 75 14.84 +/- 2.56 0.194% * 0.7349% (0.61 0.02 0.02) = 0.002% QG2 THR 39 - HN LYS+ 113 31.22 +/-10.01 0.313% * 0.2178% (0.18 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN GLU- 75 14.71 +/- 2.24 0.171% * 0.3740% (0.31 0.02 0.02) = 0.001% QB ALA 42 - HN LYS+ 113 29.35 +/- 8.99 0.144% * 0.3006% (0.25 0.02 0.02) = 0.001% QB ALA 42 - HN GLU- 75 18.29 +/- 2.33 0.046% * 0.8798% (0.72 0.02 0.02) = 0.001% HD3 LYS+ 44 - HN GLU- 75 18.92 +/- 3.87 0.126% * 0.3021% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN GLU- 75 17.31 +/- 3.35 0.084% * 0.3021% (0.25 0.02 0.02) = 0.000% QG2 THR 38 - HN GLU- 75 20.13 +/- 2.55 0.027% * 0.7838% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HN GLU- 75 20.82 +/- 2.72 0.025% * 0.6375% (0.52 0.02 0.02) = 0.000% QB ALA 37 - HN GLU- 75 21.63 +/- 3.48 0.017% * 0.7838% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 113 27.42 +/- 7.46 0.013% * 0.4130% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN LYS+ 113 21.25 +/- 2.24 0.016% * 0.2343% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LYS+ 113 27.66 +/- 7.90 0.011% * 0.2510% (0.21 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 113 25.22 +/- 4.20 0.009% * 0.1811% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LYS+ 113 27.43 +/- 8.07 0.013% * 0.1277% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 44 - HN LYS+ 113 33.82 +/- 8.69 0.004% * 0.1032% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN GLU- 75 40.85 +/- 7.54 0.000% * 0.6860% (0.56 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.03 A, kept. Peak 395 (1.92, 8.43, 122.24 ppm): 30 chemical-shift based assignments, quality = 0.326, support = 3.65, residual support = 16.9: * O HB2 GLU- 75 - HN GLU- 75 3.13 +/- 0.60 68.764% * 39.0309% (0.37 3.26 17.23) = 74.325% kept HG2 PRO 112 - HN LYS+ 113 4.12 +/- 1.10 29.489% * 30.3755% (0.19 4.93 16.65) = 24.806% kept HD3 PRO 52 - HN GLU- 75 6.76 +/- 0.75 1.347% * 23.1911% (0.30 2.38 0.88) = 0.865% HB3 GLN 102 - HN GLU- 75 10.50 +/- 2.73 0.125% * 0.4627% (0.72 0.02 0.02) = 0.002% HB3 GLU- 54 - HN GLU- 75 11.48 +/- 1.96 0.091% * 0.4377% (0.69 0.02 0.02) = 0.001% HB2 PRO 116 - HN LYS+ 113 10.63 +/- 1.17 0.069% * 0.1408% (0.22 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 75 13.91 +/- 2.19 0.011% * 0.6358% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN GLU- 75 12.61 +/- 2.02 0.044% * 0.1419% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 75 19.70 +/- 3.41 0.004% * 0.5714% (0.89 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 75 19.60 +/- 2.98 0.002% * 0.5714% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN LYS+ 113 25.94 +/- 6.25 0.020% * 0.0485% (0.08 0.02 0.02) = 0.000% HB3 MET 118 - HN LYS+ 113 15.98 +/- 1.59 0.005% * 0.1145% (0.18 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLU- 75 23.37 +/- 3.73 0.001% * 0.6372% (1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 75 23.50 +/- 4.23 0.001% * 0.3607% (0.56 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 75 19.78 +/- 3.79 0.004% * 0.1116% (0.17 0.02 0.02) = 0.000% HG3 PRO 31 - HN LYS+ 113 30.01 +/-10.83 0.010% * 0.0381% (0.06 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LYS+ 113 27.07 +/- 5.84 0.002% * 0.2172% (0.34 0.02 0.02) = 0.000% HB3 GLN 102 - HN LYS+ 113 20.82 +/- 5.24 0.002% * 0.1581% (0.25 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 113 35.34 +/-12.20 0.002% * 0.2133% (0.33 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 75 24.29 +/- 1.94 0.000% * 0.6246% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LYS+ 113 35.13 +/- 7.42 0.001% * 0.1952% (0.31 0.02 0.02) = 0.000% HB ILE 29 - HN LYS+ 113 29.55 +/- 9.80 0.001% * 0.1952% (0.31 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LYS+ 113 26.11 +/- 5.99 0.001% * 0.1495% (0.23 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LYS+ 113 24.66 +/- 5.25 0.001% * 0.0817% (0.13 0.02 0.02) = 0.000% HB2 LEU 23 - HN LYS+ 113 32.74 +/- 9.95 0.001% * 0.2177% (0.34 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 75 31.50 +/- 5.98 0.000% * 0.4122% (0.65 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 0.001% * 0.0665% (0.10 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 75 36.34 +/- 6.81 0.000% * 0.3352% (0.52 0.02 0.02) = 0.000% HB3 CYS 123 - HN LYS+ 113 30.42 +/- 4.68 0.000% * 0.0672% (0.11 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 75 47.87 +/-10.00 0.000% * 0.1967% (0.31 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 396 (0.82, 8.43, 122.24 ppm): 30 chemical-shift based assignments, quality = 0.386, support = 2.94, residual support = 14.5: * HG3 LYS+ 113 - HN LYS+ 113 4.15 +/- 0.62 22.485% * 25.9451% (0.34 3.11 20.05) = 35.158% kept HG2 LYS+ 113 - HN LYS+ 113 4.28 +/- 0.70 20.169% * 25.8064% (0.32 3.27 20.05) = 31.368% kept HG LEU 74 - HN GLU- 75 4.83 +/- 0.52 12.841% * 29.1196% (0.35 3.43 5.31) = 22.536% kept QD2 LEU 17 - HN GLU- 75 5.17 +/- 2.01 24.169% * 5.6607% (0.98 0.24 0.02) = 8.245% kept HG3 LYS+ 111 - HN LYS+ 113 7.24 +/- 1.52 4.828% * 7.9057% (0.28 1.14 0.02) = 2.300% kept QG1 VAL 94 - HN GLU- 75 6.30 +/- 1.75 9.870% * 0.4783% (0.98 0.02 0.02) = 0.285% QG1 VAL 13 - HN GLU- 75 8.37 +/- 2.45 2.792% * 0.3907% (0.80 0.02 0.02) = 0.066% QB ALA 93 - HN GLU- 75 7.24 +/- 1.86 1.597% * 0.2375% (0.49 0.02 0.02) = 0.023% QD1 ILE 100 - HN GLU- 75 10.35 +/- 2.89 0.431% * 0.3946% (0.81 0.02 0.02) = 0.010% QG2 VAL 13 - HN GLU- 75 9.67 +/- 2.31 0.408% * 0.1506% (0.31 0.02 0.02) = 0.004% QD2 LEU 67 - HN GLU- 75 10.06 +/- 1.29 0.129% * 0.3352% (0.69 0.02 0.02) = 0.003% QD2 LEU 90 - HN GLU- 75 12.64 +/- 2.39 0.043% * 0.4504% (0.92 0.02 0.02) = 0.001% QD1 ILE 100 - HN LYS+ 113 16.06 +/- 5.33 0.089% * 0.1348% (0.28 0.02 0.02) = 0.001% QD1 ILE 29 - HN GLU- 75 17.62 +/- 2.75 0.013% * 0.3352% (0.69 0.02 0.02) = 0.000% QG1 VAL 13 - HN LYS+ 113 21.03 +/- 6.66 0.029% * 0.1335% (0.27 0.02 0.02) = 0.000% QG2 VAL 13 - HN LYS+ 113 21.46 +/- 6.89 0.041% * 0.0514% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN GLU- 75 21.94 +/- 4.66 0.003% * 0.4076% (0.83 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 113 25.39 +/- 8.62 0.010% * 0.1145% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN LYS+ 113 14.33 +/- 1.61 0.019% * 0.0416% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN GLU- 75 25.74 +/- 4.95 0.002% * 0.4880% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LYS+ 113 14.06 +/- 1.62 0.024% * 0.0257% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN GLU- 75 26.21 +/- 5.09 0.001% * 0.4616% (0.94 0.02 0.02) = 0.000% QD2 LEU 17 - HN LYS+ 113 20.94 +/- 4.05 0.003% * 0.1634% (0.33 0.02 0.02) = 0.000% QG1 VAL 94 - HN LYS+ 113 23.02 +/- 4.47 0.001% * 0.1634% (0.33 0.02 0.02) = 0.000% QD2 LEU 67 - HN LYS+ 113 25.19 +/- 4.73 0.001% * 0.1145% (0.23 0.02 0.02) = 0.000% QB ALA 93 - HN LYS+ 113 23.92 +/- 4.02 0.001% * 0.0811% (0.17 0.02 0.02) = 0.000% QD2 LEU 90 - HN LYS+ 113 27.29 +/- 5.19 0.000% * 0.1539% (0.31 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 113 25.22 +/- 4.20 0.001% * 0.0581% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN GLU- 75 35.54 +/- 5.35 0.000% * 0.1217% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 75 35.27 +/- 5.70 0.000% * 0.0753% (0.15 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 397 (8.48, 8.50, 122.19 ppm): 1 diagonal assignment: * HN LYS+ 113 - HN LYS+ 113 (0.07) kept Peak 398 (4.72, 8.50, 122.19 ppm): 5 chemical-shift based assignments, quality = 0.102, support = 0.02, residual support = 0.02: HA PRO 31 - HN LYS+ 113 29.76 +/-10.41 11.049% * 36.0291% (0.16 0.02 0.02) = 32.197% kept HA MET 118 - HN LYS+ 113 15.49 +/- 1.76 64.045% * 5.5715% (0.03 0.02 0.02) = 28.860% kept HA HIS+ 7 - HN LYS+ 113 29.08 +/-11.96 12.169% * 18.9979% (0.09 0.02 0.02) = 18.698% kept HA2 GLY 30 - HN LYS+ 113 28.48 +/- 9.18 6.346% * 33.3330% (0.15 0.02 0.02) = 17.110% kept HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 6.390% * 6.0685% (0.03 0.02 0.02) = 3.136% kept Distance limit 4.60 A violated in 20 structures by 9.38 A, eliminated. Peak unassigned. Peak 399 (4.81, 8.50, 122.19 ppm): 3 chemical-shift based assignments, quality = 0.0406, support = 3.94, residual support = 20.1: O HA LYS+ 113 - HN LYS+ 113 2.73 +/- 0.27 99.987% * 96.4615% (0.04 3.94 20.05) = 100.000% kept HA GLU- 107 - HN LYS+ 113 14.58 +/- 2.79 0.013% * 1.9650% (0.16 0.02 0.02) = 0.000% HA MET 97 - HN LYS+ 113 26.78 +/- 5.92 0.000% * 1.5735% (0.13 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 400 (1.84, 8.50, 122.19 ppm): 11 chemical-shift based assignments, quality = 0.163, support = 3.76, residual support = 16.6: * HG3 PRO 112 - HN LYS+ 113 4.45 +/- 0.38 99.242% * 96.8151% (0.16 3.76 16.65) = 99.999% kept HB2 GLU- 109 - HN LYS+ 113 11.55 +/- 1.28 0.519% * 0.1283% (0.04 0.02 0.02) = 0.001% HD3 LYS+ 117 - HN LYS+ 113 15.11 +/- 1.58 0.109% * 0.2708% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LYS+ 113 29.68 +/- 6.63 0.036% * 0.4967% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN LYS+ 113 25.21 +/- 4.63 0.024% * 0.3330% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 113 25.41 +/- 5.37 0.026% * 0.1756% (0.06 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 113 25.01 +/- 4.61 0.011% * 0.3330% (0.11 0.02 0.02) = 0.000% HB3 PRO 59 - HN LYS+ 113 30.33 +/- 7.60 0.007% * 0.5147% (0.16 0.02 0.02) = 0.000% HB2 PRO 104 - HN LYS+ 113 21.89 +/- 2.63 0.011% * 0.3122% (0.10 0.02 0.02) = 0.000% HB2 PRO 59 - HN LYS+ 113 31.24 +/- 7.65 0.005% * 0.4869% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 0.010% * 0.1338% (0.04 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 401 (4.40, 8.50, 122.19 ppm): 12 chemical-shift based assignments, quality = 0.105, support = 0.02, residual support = 0.02: HA HIS+ 14 - HN LYS+ 113 26.46 +/- 7.37 18.401% * 10.8349% (0.11 0.02 0.02) = 21.809% kept HA VAL 73 - HN LYS+ 113 25.20 +/- 4.33 9.343% * 15.9209% (0.15 0.02 0.02) = 16.271% kept HA SER 88 - HN LYS+ 113 34.84 +/- 8.12 8.862% * 15.0208% (0.15 0.02 0.02) = 14.561% kept HA CYS 121 - HN LYS+ 113 24.49 +/- 3.15 17.042% * 6.8856% (0.07 0.02 0.02) = 12.836% kept HA THR 24 - HN LYS+ 113 33.50 +/-10.99 8.250% * 11.5049% (0.11 0.02 0.02) = 10.383% kept HA TRP 51 - HN LYS+ 113 26.34 +/- 5.08 6.840% * 9.4824% (0.09 0.02 0.02) = 7.095% kept HA ASN 57 - HN LYS+ 113 28.57 +/- 7.59 8.094% * 5.7132% (0.06 0.02 0.02) = 5.058% kept HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 7.481% * 5.4725% (0.05 0.02 0.02) = 4.479% kept HA ALA 37 - HN LYS+ 113 37.22 +/-13.31 3.881% * 5.1695% (0.05 0.02 0.02) = 2.195% kept HA THR 38 - HN LYS+ 113 36.21 +/-12.68 6.339% * 2.9332% (0.03 0.02 0.02) = 2.034% kept HA LYS+ 66 - HN LYS+ 113 30.72 +/- 6.65 2.638% * 6.8856% (0.07 0.02 0.02) = 1.987% kept HA LYS+ 60 - HN LYS+ 113 32.75 +/- 8.04 2.827% * 4.1764% (0.04 0.02 0.02) = 1.292% kept Distance limit 3.79 A violated in 19 structures by 11.65 A, eliminated. Peak unassigned. Peak 402 (2.20, 8.50, 122.19 ppm): 16 chemical-shift based assignments, quality = 0.163, support = 3.88, residual support = 20.1: * O HB2 LYS+ 113 - HN LYS+ 113 2.84 +/- 0.50 99.911% * 96.5126% (0.16 3.88 20.05) = 100.000% kept HG3 GLU- 109 - HN LYS+ 113 12.50 +/- 1.54 0.037% * 0.3021% (0.10 0.02 0.02) = 0.000% HG3 GLU- 107 - HN LYS+ 113 14.84 +/- 2.98 0.020% * 0.2233% (0.07 0.02 0.02) = 0.000% HG3 MET 118 - HN LYS+ 113 16.00 +/- 1.80 0.007% * 0.1385% (0.05 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 113 28.81 +/- 7.18 0.006% * 0.1635% (0.05 0.02 0.02) = 0.000% HG2 GLN 102 - HN LYS+ 113 20.32 +/- 5.39 0.006% * 0.1242% (0.04 0.02 0.02) = 0.000% HG3 GLU- 54 - HN LYS+ 113 26.11 +/- 6.28 0.001% * 0.4806% (0.16 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 113 25.99 +/- 5.40 0.006% * 0.0986% (0.03 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 0.001% * 0.2436% (0.08 0.02 0.02) = 0.000% HB3 PRO 104 - HN LYS+ 113 22.64 +/- 2.82 0.001% * 0.2233% (0.07 0.02 0.02) = 0.000% HG2 GLN 16 - HN LYS+ 113 25.27 +/- 5.65 0.001% * 0.2047% (0.07 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 113 28.36 +/- 6.78 0.001% * 0.2424% (0.08 0.02 0.02) = 0.000% HB2 ASP- 82 - HN LYS+ 113 24.98 +/- 5.22 0.001% * 0.1385% (0.05 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 113 24.52 +/- 4.83 0.001% * 0.0911% (0.03 0.02 0.02) = 0.000% HG2 MET 126 - HN LYS+ 113 40.01 +/- 5.54 0.000% * 0.4711% (0.15 0.02 0.02) = 0.000% HG3 MET 126 - HN LYS+ 113 39.97 +/- 5.77 0.000% * 0.3421% (0.11 0.02 0.02) = 0.000% Distance limit 5.37 A violated in 0 structures by 0.00 A, kept. Peak 403 (4.26, 8.50, 122.19 ppm): 18 chemical-shift based assignments, quality = 0.128, support = 0.0198, residual support = 1.17: HA2 GLY 114 - HN LYS+ 113 5.45 +/- 0.59 95.651% * 6.6813% (0.13 0.02 1.20) = 96.806% kept HA LYS+ 108 - HN LYS+ 113 12.27 +/- 2.36 2.950% * 4.3899% (0.09 0.02 0.02) = 1.962% kept HA VAL 65 - HN LYS+ 113 32.86 +/- 7.82 0.383% * 7.2378% (0.14 0.02 0.02) = 0.420% HA GLU- 56 - HN LYS+ 113 27.14 +/- 6.08 0.211% * 7.4831% (0.15 0.02 0.02) = 0.239% HA THR 106 - HN LYS+ 113 16.78 +/- 2.73 0.241% * 2.8462% (0.06 0.02 0.02) = 0.104% HA PRO 52 - HN LYS+ 113 26.18 +/- 5.31 0.082% * 6.6813% (0.13 0.02 0.02) = 0.083% HD3 PRO 59 - HN LYS+ 113 29.14 +/- 7.09 0.078% * 6.6813% (0.13 0.02 0.02) = 0.079% HA GLU- 75 - HN LYS+ 113 24.33 +/- 4.62 0.054% * 8.3255% (0.16 0.02 0.02) = 0.068% HA GLU- 18 - HN LYS+ 113 26.73 +/- 6.66 0.045% * 7.8931% (0.15 0.02 0.02) = 0.053% HA HIS+ 4 - HN LYS+ 113 29.66 +/-11.30 0.048% * 5.7315% (0.11 0.02 0.02) = 0.042% HA VAL 73 - HN LYS+ 113 25.20 +/- 4.33 0.043% * 4.8847% (0.10 0.02 0.02) = 0.032% HA SER 85 - HN LYS+ 113 30.45 +/- 6.93 0.022% * 6.6813% (0.13 0.02 0.02) = 0.023% HA PRO 59 - HN LYS+ 113 30.31 +/- 7.83 0.035% * 4.0614% (0.08 0.02 0.02) = 0.022% HA ARG+ 84 - HN LYS+ 113 28.33 +/- 6.33 0.018% * 7.4831% (0.15 0.02 0.02) = 0.021% HA HIS+ 8 - HN LYS+ 113 28.58 +/-11.49 0.087% * 1.4613% (0.03 0.02 0.02) = 0.019% HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 0.036% * 3.4490% (0.07 0.02 0.02) = 0.019% HA ALA 91 - HN LYS+ 113 31.44 +/- 5.24 0.008% * 6.3767% (0.12 0.02 0.02) = 0.008% HA LEU 90 - HN LYS+ 113 32.21 +/- 6.16 0.007% * 1.6513% (0.03 0.02 0.02) = 0.002% Distance limit 4.63 A violated in 12 structures by 0.83 A, eliminated. Peak unassigned. Peak 404 (4.79, 8.45, 122.40 ppm): 14 chemical-shift based assignments, quality = 0.661, support = 3.94, residual support = 20.0: * O HA LYS+ 113 - HN LYS+ 113 2.73 +/- 0.27 98.555% * 92.4756% (0.66 3.94 20.05) = 99.963% kept HD3 PRO 52 - HN GLU- 75 6.76 +/- 0.75 0.630% * 5.0932% (0.06 2.38 0.88) = 0.035% HA ASP- 115 - HN LYS+ 113 7.82 +/- 0.86 0.308% * 0.2756% (0.39 0.02 0.02) = 0.001% HA PRO 116 - HN LYS+ 113 9.94 +/- 0.85 0.060% * 0.3598% (0.51 0.02 0.02) = 0.000% HA MET 97 - HN GLU- 75 10.33 +/- 3.31 0.362% * 0.0531% (0.07 0.02 0.02) = 0.000% HA ASN 15 - HN GLU- 75 11.44 +/- 2.58 0.055% * 0.1961% (0.28 0.02 0.02) = 0.000% HA GLU- 107 - HN LYS+ 113 14.58 +/- 2.79 0.012% * 0.2550% (0.36 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 75 14.31 +/- 3.34 0.015% * 0.1476% (0.21 0.02 0.02) = 0.000% HA ASN 15 - HN LYS+ 113 26.54 +/- 7.16 0.001% * 0.3388% (0.48 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLU- 75 25.35 +/- 4.52 0.000% * 0.2719% (0.38 0.02 0.02) = 0.000% HA MET 97 - HN LYS+ 113 26.78 +/- 5.92 0.000% * 0.0917% (0.13 0.02 0.02) = 0.000% HA PRO 116 - HN GLU- 75 31.21 +/- 5.76 0.000% * 0.2083% (0.29 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 0.000% * 0.0739% (0.10 0.02 0.02) = 0.000% HA ASP- 115 - HN GLU- 75 30.37 +/- 4.58 0.000% * 0.1595% (0.22 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 405 (2.02, 8.45, 122.40 ppm): 34 chemical-shift based assignments, quality = 0.69, support = 3.83, residual support = 16.7: * O HB2 PRO 112 - HN LYS+ 113 2.64 +/- 0.62 59.223% * 38.0084% (0.74 3.76 16.65) = 77.627% kept O HB3 PRO 112 - HN LYS+ 113 3.56 +/- 0.48 8.850% * 46.3528% (0.73 4.63 16.65) = 14.148% kept O HB3 GLU- 75 - HN GLU- 75 3.07 +/- 0.55 31.211% * 7.5961% (0.18 3.11 17.23) = 8.176% kept HD3 PRO 52 - HN GLU- 75 6.76 +/- 0.75 0.269% * 5.0925% (0.16 2.38 0.88) = 0.047% HG2 PRO 116 - HN LYS+ 113 9.18 +/- 1.32 0.107% * 0.1981% (0.72 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN LYS+ 113 8.30 +/- 1.21 0.180% * 0.1063% (0.39 0.02 0.02) = 0.001% HB VAL 105 - HN GLU- 75 9.89 +/- 3.32 0.081% * 0.0894% (0.33 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 75 12.50 +/- 2.76 0.037% * 0.0849% (0.31 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 113 15.19 +/- 2.83 0.008% * 0.1388% (0.51 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 75 13.83 +/- 3.50 0.012% * 0.0803% (0.29 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 75 17.51 +/- 2.83 0.002% * 0.0977% (0.36 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 75 15.72 +/- 3.32 0.004% * 0.0399% (0.15 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 75 16.16 +/- 2.68 0.002% * 0.0757% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 75 18.77 +/- 3.81 0.001% * 0.1146% (0.42 0.02 0.02) = 0.000% HB VAL 105 - HN LYS+ 113 18.95 +/- 2.64 0.001% * 0.1544% (0.56 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 113 32.39 +/- 9.27 0.001% * 0.1688% (0.62 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN LYS+ 113 25.92 +/- 7.55 0.001% * 0.1467% (0.54 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 75 19.89 +/- 3.65 0.001% * 0.1049% (0.38 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 75 16.37 +/- 3.36 0.003% * 0.0205% (0.07 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LYS+ 113 26.86 +/- 9.64 0.002% * 0.0354% (0.13 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 75 16.78 +/- 2.51 0.001% * 0.0361% (0.13 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 75 18.03 +/- 3.01 0.002% * 0.0180% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 113 33.43 +/- 9.10 0.000% * 0.1981% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 75 20.00 +/- 3.51 0.000% * 0.0615% (0.22 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 75 23.02 +/- 3.78 0.000% * 0.1159% (0.42 0.02 0.02) = 0.000% HB2 GLU- 45 - HN LYS+ 113 32.83 +/- 9.18 0.001% * 0.0312% (0.11 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 113 34.92 +/- 7.79 0.000% * 0.1812% (0.66 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 75 24.00 +/- 3.91 0.000% * 0.1170% (0.43 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 113 24.52 +/- 4.83 0.000% * 0.0844% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 0.000% * 0.0739% (0.27 0.02 0.02) = 0.000% HG2 PRO 86 - HN LYS+ 113 31.90 +/- 7.73 0.000% * 0.1307% (0.48 0.02 0.02) = 0.000% HB VAL 62 - HN LYS+ 113 31.80 +/- 7.10 0.000% * 0.0689% (0.25 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 75 30.58 +/- 5.36 0.000% * 0.1146% (0.42 0.02 0.02) = 0.000% HG3 PRO 86 - HN LYS+ 113 32.84 +/- 7.93 0.000% * 0.0624% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 406 (0.83, 8.45, 122.40 ppm): 32 chemical-shift based assignments, quality = 0.668, support = 3.1, residual support = 18.3: HG3 LYS+ 113 - HN LYS+ 113 4.15 +/- 0.62 21.579% * 36.5866% (0.70 3.11 20.05) = 45.731% kept * HG2 LYS+ 113 - HN LYS+ 113 4.28 +/- 0.70 18.558% * 40.6676% (0.74 3.27 20.05) = 43.717% kept HG LEU 74 - HN GLU- 75 4.83 +/- 0.52 12.378% * 8.8825% (0.15 3.43 5.31) = 6.369% kept HG3 LYS+ 111 - HN LYS+ 113 7.24 +/- 1.52 4.502% * 9.1274% (0.48 1.14 0.02) = 2.380% kept QD2 LEU 17 - HN GLU- 75 5.17 +/- 2.01 19.627% * 1.4765% (0.37 0.24 0.02) = 1.679% kept QG1 VAL 94 - HN GLU- 75 6.30 +/- 1.75 9.612% * 0.1426% (0.42 0.02 0.02) = 0.079% QG1 VAL 13 - HN GLU- 75 8.37 +/- 2.45 2.738% * 0.1361% (0.40 0.02 0.02) = 0.022% HB ILE 101 - HN GLU- 75 7.18 +/- 3.01 8.284% * 0.0252% (0.07 0.02 1.50) = 0.012% QB ALA 93 - HN GLU- 75 7.24 +/- 1.86 1.553% * 0.0444% (0.13 0.02 0.02) = 0.004% QD1 ILE 100 - HN GLU- 75 10.35 +/- 2.89 0.372% * 0.1244% (0.37 0.02 0.02) = 0.003% QG2 VAL 13 - HN GLU- 75 9.67 +/- 2.31 0.397% * 0.0700% (0.21 0.02 0.02) = 0.002% QD1 ILE 100 - HN LYS+ 113 16.06 +/- 5.33 0.088% * 0.2148% (0.64 0.02 0.02) = 0.001% QD2 LEU 67 - HN GLU- 75 10.06 +/- 1.29 0.123% * 0.0700% (0.21 0.02 0.02) = 0.000% QG1 VAL 13 - HN LYS+ 113 21.03 +/- 6.66 0.029% * 0.2351% (0.70 0.02 0.02) = 0.000% QG2 VAL 13 - HN LYS+ 113 21.46 +/- 6.89 0.040% * 0.1209% (0.36 0.02 0.02) = 0.000% QD2 LEU 90 - HN GLU- 75 12.64 +/- 2.39 0.042% * 0.1099% (0.33 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 113 25.39 +/- 8.62 0.009% * 0.2155% (0.64 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN LYS+ 113 14.33 +/- 1.61 0.018% * 0.1022% (0.30 0.02 0.02) = 0.000% QD1 ILE 29 - HN GLU- 75 17.62 +/- 2.75 0.013% * 0.1248% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LYS+ 113 14.06 +/- 1.62 0.023% * 0.0691% (0.20 0.02 0.02) = 0.000% QD2 LEU 17 - HN LYS+ 113 20.94 +/- 4.05 0.003% * 0.2155% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN GLU- 75 21.94 +/- 4.66 0.003% * 0.0930% (0.28 0.02 0.02) = 0.000% QG1 VAL 94 - HN LYS+ 113 23.02 +/- 4.47 0.001% * 0.2463% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN GLU- 75 25.74 +/- 4.95 0.001% * 0.1361% (0.40 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN GLU- 75 26.21 +/- 5.09 0.001% * 0.1438% (0.43 0.02 0.02) = 0.000% QD2 LEU 90 - HN LYS+ 113 27.29 +/- 5.19 0.000% * 0.1899% (0.56 0.02 0.02) = 0.000% QD2 LEU 67 - HN LYS+ 113 25.19 +/- 4.73 0.001% * 0.1209% (0.36 0.02 0.02) = 0.000% HB ILE 101 - HN LYS+ 113 22.91 +/- 5.04 0.002% * 0.0435% (0.13 0.02 0.02) = 0.000% QB ALA 93 - HN LYS+ 113 23.92 +/- 4.02 0.001% * 0.0767% (0.23 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 113 25.22 +/- 4.20 0.001% * 0.0896% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN GLU- 75 35.54 +/- 5.35 0.000% * 0.0591% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 75 35.27 +/- 5.70 0.000% * 0.0400% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 407 (4.30, 8.45, 122.40 ppm): 26 chemical-shift based assignments, quality = 0.304, support = 4.44, residual support = 15.8: * O HA PRO 112 - HN LYS+ 113 2.88 +/- 0.43 90.013% * 52.3089% (0.30 4.57 16.65) = 94.972% kept HA VAL 73 - HN GLU- 75 5.01 +/- 1.10 8.635% * 27.6478% (0.33 2.18 0.48) = 4.815% kept HD3 PRO 52 - HN GLU- 75 6.76 +/- 0.75 0.695% * 15.0148% (0.17 2.38 0.88) = 0.211% HA PRO 104 - HN GLU- 75 9.38 +/- 2.00 0.221% * 0.3052% (0.40 0.02 0.02) = 0.001% HA PRO 52 - HN GLU- 75 9.33 +/- 1.09 0.136% * 0.0897% (0.12 0.02 0.88) = 0.000% HA THR 106 - HN GLU- 75 11.87 +/- 2.50 0.045% * 0.2343% (0.31 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 75 10.81 +/- 2.00 0.114% * 0.0638% (0.08 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 75 13.91 +/- 2.34 0.019% * 0.2893% (0.38 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 75 12.26 +/- 2.57 0.048% * 0.0996% (0.13 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 113 16.78 +/- 2.73 0.005% * 0.4047% (0.54 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 75 16.11 +/- 2.67 0.023% * 0.0897% (0.12 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 75 13.35 +/- 1.69 0.018% * 0.0897% (0.12 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 75 16.43 +/- 3.04 0.015% * 0.0718% (0.09 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 75 19.36 +/- 3.11 0.003% * 0.2216% (0.29 0.02 0.02) = 0.000% HA ILE 29 - HN LYS+ 113 29.28 +/- 9.75 0.002% * 0.3829% (0.51 0.02 0.02) = 0.000% HA PRO 104 - HN LYS+ 113 21.80 +/- 3.04 0.001% * 0.5273% (0.70 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 113 32.86 +/- 7.82 0.003% * 0.1241% (0.16 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 113 25.20 +/- 4.33 0.000% * 0.4373% (0.58 0.02 0.02) = 0.000% HA LEU 90 - HN LYS+ 113 32.21 +/- 6.16 0.000% * 0.4999% (0.66 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 113 29.14 +/- 7.09 0.001% * 0.1550% (0.20 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 113 26.18 +/- 5.31 0.001% * 0.1550% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 0.000% * 0.2178% (0.29 0.02 0.02) = 0.000% HA PRO 112 - HN GLU- 75 22.97 +/- 3.73 0.001% * 0.1326% (0.18 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 113 30.45 +/- 6.93 0.001% * 0.1550% (0.20 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 113 28.33 +/- 6.33 0.000% * 0.1103% (0.15 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 113 31.44 +/- 5.24 0.000% * 0.1720% (0.23 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 408 (4.25, 8.43, 122.17 ppm): 38 chemical-shift based assignments, quality = 0.684, support = 3.34, residual support = 16.8: O HA GLU- 75 - HN GLU- 75 2.61 +/- 0.28 91.961% * 51.0052% (0.69 3.38 17.23) = 97.227% kept HA VAL 73 - HN GLU- 75 5.01 +/- 1.10 5.428% * 23.0604% (0.48 2.18 0.48) = 2.595% kept HD3 PRO 52 - HN GLU- 75 6.76 +/- 0.75 0.401% * 20.9032% (0.40 2.38 0.88) = 0.174% HA2 GLY 114 - HN LYS+ 113 5.45 +/- 0.59 1.865% * 0.1010% (0.23 0.02 1.20) = 0.004% HA GLU- 18 - HN GLU- 75 10.66 +/- 1.77 0.033% * 0.3607% (0.82 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 75 10.81 +/- 2.00 0.063% * 0.1709% (0.39 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 75 14.21 +/- 2.40 0.026% * 0.3838% (0.88 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 75 9.33 +/- 1.09 0.062% * 0.1283% (0.29 0.02 0.88) = 0.000% HA ALA 91 - HN GLU- 75 12.26 +/- 2.57 0.040% * 0.1156% (0.26 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 113 12.27 +/- 2.36 0.046% * 0.0995% (0.23 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 75 11.99 +/- 1.82 0.021% * 0.2024% (0.46 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 75 13.75 +/- 2.43 0.011% * 0.1864% (0.43 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 75 16.43 +/- 3.04 0.009% * 0.1560% (0.36 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 75 16.56 +/- 3.32 0.003% * 0.4013% (0.92 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 75 16.11 +/- 2.67 0.010% * 0.1283% (0.29 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 75 13.35 +/- 1.69 0.008% * 0.1283% (0.29 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 75 18.24 +/- 2.49 0.002% * 0.3933% (0.90 0.02 0.02) = 0.000% HA HIS+ 8 - HN GLU- 75 19.77 +/- 4.33 0.002% * 0.2522% (0.58 0.02 0.02) = 0.000% HA HIS+ 4 - HN GLU- 75 22.82 +/- 5.09 0.001% * 0.4158% (0.95 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 113 27.14 +/- 6.08 0.001% * 0.0951% (0.22 0.02 0.02) = 0.000% HA HIS+ 8 - HN LYS+ 113 28.58 +/-11.49 0.001% * 0.0625% (0.14 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 113 32.86 +/- 7.82 0.001% * 0.0387% (0.09 0.02 0.02) = 0.000% HA HIS+ 4 - HN LYS+ 113 29.66 +/-11.30 0.001% * 0.1031% (0.24 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 75 20.53 +/- 3.05 0.001% * 0.0642% (0.15 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 75 27.88 +/- 4.80 0.000% * 0.4075% (0.93 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 113 30.31 +/- 7.83 0.000% * 0.0975% (0.22 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 113 24.33 +/- 4.62 0.000% * 0.0748% (0.17 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 113 26.73 +/- 6.66 0.000% * 0.0894% (0.20 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 113 34.40 +/-10.24 0.001% * 0.0159% (0.04 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 113 25.56 +/- 5.99 0.000% * 0.0502% (0.11 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 113 29.14 +/- 7.09 0.000% * 0.0318% (0.07 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 113 25.20 +/- 4.33 0.000% * 0.0523% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 113 26.18 +/- 5.31 0.000% * 0.0318% (0.07 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 0.000% * 0.0435% (0.10 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 113 30.15 +/- 7.11 0.000% * 0.0462% (0.11 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 113 28.33 +/- 6.33 0.000% * 0.0424% (0.10 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 113 30.45 +/- 6.93 0.000% * 0.0318% (0.07 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 113 31.44 +/- 5.24 0.000% * 0.0287% (0.07 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 409 (8.42, 8.43, 122.17 ppm): 1 diagonal assignment: * HN GLU- 75 - HN GLU- 75 (0.79) kept Peak 410 (1.94, 8.43, 122.17 ppm): 34 chemical-shift based assignments, quality = 0.8, support = 3.49, residual support = 17.1: O HB2 GLU- 75 - HN GLU- 75 3.13 +/- 0.60 68.396% * 58.6552% (0.90 3.26 17.23) = 85.151% kept * HG2 PRO 112 - HN LYS+ 113 4.12 +/- 1.10 29.316% * 23.2116% (0.24 4.93 16.65) = 14.443% kept HD3 PRO 52 - HN GLU- 75 6.76 +/- 0.75 1.334% * 14.2479% (0.30 2.38 0.88) = 0.404% HB VAL 13 - HN GLU- 75 10.63 +/- 2.46 0.224% * 0.1426% (0.36 0.02 0.02) = 0.001% HB3 LYS+ 55 - HN GLU- 75 12.61 +/- 2.02 0.044% * 0.3042% (0.76 0.02 0.02) = 0.000% HG3 PRO 116 - HN LYS+ 113 8.68 +/- 1.50 0.298% * 0.0387% (0.10 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 75 10.50 +/- 2.73 0.125% * 0.0665% (0.17 0.02 0.02) = 0.000% HB2 PRO 116 - HN LYS+ 113 10.63 +/- 1.17 0.069% * 0.0933% (0.23 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 75 11.48 +/- 1.96 0.090% * 0.0586% (0.15 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 75 13.91 +/- 2.19 0.011% * 0.1999% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN LYS+ 113 25.94 +/- 6.25 0.020% * 0.0754% (0.19 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 75 19.78 +/- 3.79 0.004% * 0.2759% (0.69 0.02 0.02) = 0.000% HB3 GLU- 109 - HN LYS+ 113 11.50 +/- 1.28 0.031% * 0.0262% (0.07 0.02 0.02) = 0.000% HG3 PRO 31 - HN LYS+ 113 30.01 +/-10.83 0.010% * 0.0684% (0.17 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 75 19.60 +/- 2.98 0.002% * 0.3173% (0.79 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 75 19.70 +/- 3.41 0.004% * 0.1173% (0.29 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 75 23.50 +/- 4.23 0.001% * 0.3799% (0.95 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 75 18.09 +/- 3.62 0.003% * 0.1056% (0.26 0.02 0.02) = 0.000% HB VAL 13 - HN LYS+ 113 25.40 +/- 7.79 0.004% * 0.0353% (0.09 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLU- 75 23.37 +/- 3.73 0.001% * 0.2151% (0.54 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LYS+ 113 24.66 +/- 5.25 0.001% * 0.0891% (0.22 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 113 35.34 +/-12.20 0.002% * 0.0647% (0.16 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 75 24.29 +/- 1.94 0.000% * 0.2610% (0.65 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LYS+ 113 27.07 +/- 5.84 0.002% * 0.0495% (0.12 0.02 0.02) = 0.000% HB ILE 29 - HN LYS+ 113 29.55 +/- 9.80 0.001% * 0.0787% (0.20 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 75 31.50 +/- 5.98 0.000% * 0.3765% (0.94 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 75 29.90 +/- 5.96 0.000% * 0.1562% (0.39 0.02 0.02) = 0.000% HB3 GLN 102 - HN LYS+ 113 20.82 +/- 5.24 0.002% * 0.0165% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LYS+ 113 35.13 +/- 7.42 0.001% * 0.0291% (0.07 0.02 0.02) = 0.000% HB2 LEU 23 - HN LYS+ 113 32.74 +/- 9.95 0.001% * 0.0533% (0.13 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 0.001% * 0.0297% (0.07 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LYS+ 113 26.11 +/- 5.99 0.001% * 0.0145% (0.04 0.02 0.02) = 0.000% HB VAL 122 - HN LYS+ 113 27.48 +/- 4.17 0.000% * 0.0291% (0.07 0.02 0.02) = 0.000% HB VAL 122 - HN GLU- 75 46.00 +/- 9.58 0.000% * 0.1173% (0.29 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 411 (2.05, 8.43, 122.17 ppm): 26 chemical-shift based assignments, quality = 0.705, support = 3.09, residual support = 17.1: O HB3 GLU- 75 - HN GLU- 75 3.07 +/- 0.55 96.912% * 68.3207% (0.71 3.11 17.23) = 99.423% kept HD3 PRO 52 - HN GLU- 75 6.76 +/- 0.75 1.403% * 27.0701% (0.37 2.38 0.88) = 0.570% HG3 ARG+ 53 - HN GLU- 75 8.14 +/- 2.05 0.936% * 0.3332% (0.54 0.02 0.02) = 0.005% HB3 LYS+ 110 - HN LYS+ 113 8.30 +/- 1.21 0.529% * 0.0885% (0.14 0.02 0.02) = 0.001% HB VAL 62 - HN GLU- 75 15.72 +/- 3.32 0.035% * 0.4713% (0.76 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 75 13.83 +/- 3.50 0.053% * 0.2639% (0.43 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 75 16.37 +/- 3.36 0.013% * 0.5680% (0.92 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 75 16.78 +/- 2.51 0.010% * 0.4916% (0.79 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LYS+ 113 26.86 +/- 9.64 0.028% * 0.1408% (0.23 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 75 18.03 +/- 3.01 0.006% * 0.5769% (0.93 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 113 15.19 +/- 2.83 0.025% * 0.0654% (0.11 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 75 17.51 +/- 2.83 0.008% * 0.1817% (0.29 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 75 15.63 +/- 2.14 0.017% * 0.0802% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 75 20.00 +/- 3.51 0.002% * 0.3570% (0.58 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 75 18.77 +/- 3.81 0.008% * 0.0908% (0.15 0.02 0.02) = 0.000% HB2 GLU- 45 - HN LYS+ 113 32.83 +/- 9.18 0.002% * 0.1430% (0.23 0.02 0.02) = 0.000% HG3 PRO 86 - HN LYS+ 113 32.84 +/- 7.93 0.002% * 0.1219% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LYS+ 113 24.58 +/- 5.68 0.001% * 0.0826% (0.13 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 113 32.39 +/- 9.27 0.002% * 0.0450% (0.07 0.02 0.02) = 0.000% HB VAL 62 - HN LYS+ 113 31.80 +/- 7.10 0.001% * 0.1168% (0.19 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 113 24.52 +/- 4.83 0.001% * 0.1089% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 113 28.81 +/- 7.18 0.002% * 0.0199% (0.03 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 0.001% * 0.0563% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN LYS+ 113 21.82 +/- 2.24 0.001% * 0.0364% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 113 33.43 +/- 9.10 0.001% * 0.0225% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN GLU- 75 41.41 +/- 7.68 0.000% * 0.1468% (0.24 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 412 (7.81, 7.81, 122.18 ppm): 3 diagonal assignments: * HN LYS+ 55 - HN LYS+ 55 (0.96) kept HE22 GLN 16 - HE22 GLN 16 (0.11) kept HE21 GLN 16 - HE21 GLN 16 (0.03) kept Peak 413 (1.76, 7.81, 122.18 ppm): 27 chemical-shift based assignments, quality = 0.182, support = 5.28, residual support = 416.1: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 47.231% * 8.1725% (0.03 8.48 708.91) = 35.738% kept HB3 ARG+ 53 - HN LYS+ 55 5.15 +/- 0.44 7.271% * 34.1283% (0.56 1.63 0.38) = 22.976% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 19.365% * 12.7030% (0.05 6.79 708.91) = 22.776% kept HB VAL 94 - HE22 GLN 16 6.10 +/- 1.62 5.530% * 16.9353% (0.23 2.00 8.03) = 8.671% kept HB VAL 94 - HE21 GLN 16 5.82 +/- 1.62 7.264% * 8.5677% (0.12 1.97 8.03) = 5.762% kept HD3 PRO 52 - HN LYS+ 55 6.43 +/- 0.50 1.872% * 8.6829% (0.22 1.06 0.02) = 1.505% kept HB3 ARG+ 53 - HE22 GLN 16 7.19 +/- 1.64 3.223% * 4.5452% (0.13 0.95 0.02) = 1.356% kept HB3 ARG+ 53 - HE21 GLN 16 6.65 +/- 1.69 5.584% * 2.2752% (0.07 0.92 0.02) = 1.176% kept HB VAL 94 - HN LYS+ 55 9.37 +/- 2.12 0.387% * 0.7399% (0.99 0.02 0.02) = 0.026% HB3 GLU- 50 - HE22 GLN 16 7.51 +/- 1.64 1.074% * 0.0471% (0.06 0.02 0.02) = 0.005% HB3 GLU- 50 - HN LYS+ 55 9.74 +/- 1.46 0.236% * 0.2062% (0.28 0.02 0.02) = 0.005% HB3 GLU- 50 - HE21 GLN 16 7.58 +/- 1.35 0.861% * 0.0243% (0.03 0.02 0.02) = 0.002% HG2 LYS+ 108 - HN LYS+ 55 18.17 +/- 3.22 0.009% * 0.4498% (0.60 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 55 19.47 +/- 2.97 0.004% * 0.7399% (0.99 0.02 0.02) = 0.000% HB2 ARG+ 84 - HE22 GLN 16 16.65 +/- 2.02 0.008% * 0.1691% (0.23 0.02 0.02) = 0.000% HB2 HIS+ 7 - HE22 GLN 16 18.44 +/- 2.74 0.007% * 0.1695% (0.23 0.02 0.02) = 0.000% HG2 PRO 31 - HE22 GLN 16 15.84 +/- 3.44 0.024% * 0.0297% (0.04 0.02 0.02) = 0.000% HB2 ARG+ 84 - HE21 GLN 16 16.64 +/- 1.82 0.008% * 0.0871% (0.12 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN LYS+ 55 24.23 +/- 3.54 0.001% * 0.7415% (1.00 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 55 19.82 +/- 4.31 0.005% * 0.1299% (0.17 0.02 0.02) = 0.000% HB2 HIS+ 7 - HE21 GLN 16 18.98 +/- 2.83 0.005% * 0.0873% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 108 - HE22 GLN 16 18.18 +/- 2.31 0.004% * 0.1028% (0.14 0.02 0.02) = 0.000% HG2 PRO 31 - HE21 GLN 16 16.25 +/- 3.29 0.019% * 0.0153% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 108 - HE21 GLN 16 18.04 +/- 2.65 0.005% * 0.0530% (0.07 0.02 0.02) = 0.000% HB3 PRO 116 - HN LYS+ 55 31.28 +/- 7.50 0.000% * 0.1467% (0.20 0.02 0.02) = 0.000% HB3 PRO 116 - HE22 GLN 16 31.29 +/- 7.11 0.000% * 0.0335% (0.05 0.02 0.02) = 0.000% HB3 PRO 116 - HE21 GLN 16 31.36 +/- 7.53 0.000% * 0.0173% (0.02 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 414 (9.06, 7.81, 122.18 ppm): 6 chemical-shift based assignments, quality = 0.831, support = 3.08, residual support = 12.0: * T HN GLU- 54 - HN LYS+ 55 2.55 +/- 0.31 98.421% * 99.5327% (0.83 10.00 3.08 12.03) = 99.997% kept T HN GLU- 54 - HE22 GLN 16 8.09 +/- 1.63 0.769% * 0.2275% (0.19 10.00 0.02 0.02) = 0.002% T HN GLU- 54 - HE21 GLN 16 7.62 +/- 1.48 0.431% * 0.1172% (0.10 10.00 0.02 0.02) = 0.001% HN LYS+ 66 - HN LYS+ 55 8.36 +/- 2.08 0.363% * 0.0911% (0.76 1.00 0.02 0.02) = 0.000% HN LYS+ 66 - HE22 GLN 16 13.35 +/- 1.74 0.007% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% HN LYS+ 66 - HE21 GLN 16 12.88 +/- 1.85 0.009% * 0.0107% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 415 (1.93, 7.81, 122.18 ppm): 54 chemical-shift based assignments, quality = 0.498, support = 4.46, residual support = 110.8: * O HB3 LYS+ 55 - HN LYS+ 55 3.61 +/- 0.47 27.436% * 43.5965% (0.64 4.18 13.43) = 67.471% kept HB3 GLU- 54 - HN LYS+ 55 3.86 +/- 0.43 20.561% * 13.0802% (0.25 3.25 12.03) = 15.171% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 33.112% * 5.0363% (0.04 8.48 708.91) = 9.407% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 10.488% * 7.8282% (0.07 6.79 708.91) = 4.631% kept HB3 GLU- 56 - HN LYS+ 55 5.22 +/- 0.51 3.004% * 16.7920% (0.68 1.51 14.06) = 2.846% kept HD3 PRO 52 - HN LYS+ 55 6.43 +/- 0.50 0.866% * 5.3508% (0.31 1.06 0.02) = 0.261% HB2 GLU- 75 - HE22 GLN 16 9.13 +/- 2.00 0.706% * 3.9768% (0.19 1.29 0.19) = 0.158% HB VAL 13 - HE22 GLN 16 6.69 +/- 1.02 1.198% * 0.5825% (0.06 0.63 1.90) = 0.039% HB VAL 13 - HE21 GLN 16 7.24 +/- 1.04 0.557% * 0.3461% (0.03 0.73 1.90) = 0.011% HB2 GLU- 75 - HN LYS+ 55 12.34 +/- 1.97 0.102% * 0.2697% (0.83 0.02 0.02) = 0.002% HB3 GLU- 54 - HE22 GLN 16 9.54 +/- 2.14 0.913% * 0.0184% (0.06 0.02 0.02) = 0.001% HB2 GLU- 75 - HE21 GLN 16 9.00 +/- 1.76 0.321% * 0.0318% (0.10 0.02 0.19) = 0.001% HB3 GLN 102 - HN LYS+ 55 11.33 +/- 3.04 0.107% * 0.0898% (0.28 0.02 0.02) = 0.001% HB3 GLU- 54 - HE21 GLN 16 9.15 +/- 1.95 0.268% * 0.0095% (0.03 0.02 0.02) = 0.000% HB3 GLU- 56 - HE22 GLN 16 12.69 +/- 2.64 0.048% * 0.0507% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LYS+ 55 13.93 +/- 2.30 0.013% * 0.1447% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 55 - HE22 GLN 16 11.62 +/- 1.85 0.035% * 0.0477% (0.15 0.02 0.02) = 0.000% HB3 GLN 102 - HE22 GLN 16 10.51 +/- 1.80 0.070% * 0.0205% (0.06 0.02 0.02) = 0.000% HB VAL 13 - HN LYS+ 55 13.83 +/- 2.58 0.014% * 0.0805% (0.25 0.02 0.02) = 0.000% HB3 GLN 102 - HE21 GLN 16 10.52 +/- 1.90 0.075% * 0.0106% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 55 - HE21 GLN 16 11.15 +/- 1.60 0.032% * 0.0246% (0.08 0.02 0.02) = 0.000% HB ILE 29 - HN LYS+ 55 20.58 +/- 3.11 0.002% * 0.3054% (0.94 0.02 0.02) = 0.000% HB3 GLU- 56 - HE21 GLN 16 12.33 +/- 2.47 0.027% * 0.0261% (0.08 0.02 0.02) = 0.000% HG3 PRO 31 - HN LYS+ 55 20.05 +/- 3.73 0.002% * 0.1828% (0.56 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 55 24.74 +/- 4.97 0.001% * 0.3116% (0.96 0.02 0.02) = 0.000% HB ILE 29 - HE22 GLN 16 15.77 +/- 1.50 0.005% * 0.0698% (0.22 0.02 0.02) = 0.000% HG3 PRO 31 - HE22 GLN 16 16.15 +/- 2.91 0.008% * 0.0418% (0.13 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 55 22.33 +/- 3.35 0.001% * 0.2697% (0.83 0.02 0.02) = 0.000% HB ILE 29 - HE21 GLN 16 16.22 +/- 1.82 0.004% * 0.0360% (0.11 0.02 0.02) = 0.000% HG3 PRO 31 - HE21 GLN 16 16.54 +/- 2.76 0.007% * 0.0215% (0.07 0.02 0.02) = 0.000% HB2 LEU 23 - HN LYS+ 55 24.47 +/- 3.32 0.001% * 0.2344% (0.72 0.02 0.02) = 0.000% HB3 GLU- 109 - HN LYS+ 55 21.02 +/- 3.55 0.002% * 0.0565% (0.17 0.02 0.02) = 0.000% HB3 PRO 35 - HE22 GLN 16 20.47 +/- 2.27 0.001% * 0.0616% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 63 - HE22 GLN 16 18.08 +/- 2.39 0.002% * 0.0331% (0.10 0.02 0.02) = 0.000% HB2 LEU 23 - HE22 GLN 16 19.83 +/- 1.98 0.001% * 0.0536% (0.17 0.02 0.02) = 0.000% HG2 PRO 112 - HE22 GLN 16 24.31 +/- 5.05 0.001% * 0.0712% (0.22 0.02 0.02) = 0.000% HB2 PRO 116 - HN LYS+ 55 32.41 +/- 7.48 0.000% * 0.3200% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 63 - HE21 GLN 16 17.74 +/- 2.57 0.003% * 0.0170% (0.05 0.02 0.02) = 0.000% HB3 PRO 35 - HE21 GLN 16 20.64 +/- 2.19 0.001% * 0.0318% (0.10 0.02 0.02) = 0.000% HG2 PRO 112 - HE21 GLN 16 24.35 +/- 5.40 0.001% * 0.0367% (0.11 0.02 0.02) = 0.000% HB2 LEU 23 - HE21 GLN 16 20.26 +/- 2.09 0.001% * 0.0276% (0.09 0.02 0.02) = 0.000% HG3 PRO 116 - HN LYS+ 55 30.89 +/- 7.23 0.000% * 0.0898% (0.28 0.02 0.02) = 0.000% HB3 GLU- 109 - HE22 GLN 16 19.45 +/- 2.70 0.001% * 0.0129% (0.04 0.02 0.02) = 0.000% HB3 GLU- 109 - HE21 GLN 16 19.56 +/- 3.02 0.002% * 0.0067% (0.02 0.02 0.02) = 0.000% HB2 PRO 116 - HE22 GLN 16 32.40 +/- 7.17 0.000% * 0.0731% (0.23 0.02 0.02) = 0.000% HB2 PRO 116 - HE21 GLN 16 32.48 +/- 7.56 0.000% * 0.0377% (0.12 0.02 0.02) = 0.000% HG3 PRO 116 - HE22 GLN 16 30.79 +/- 6.99 0.000% * 0.0205% (0.06 0.02 0.02) = 0.000% HB3 MET 118 - HN LYS+ 55 36.77 +/- 8.53 0.000% * 0.0498% (0.15 0.02 0.02) = 0.000% HG3 PRO 116 - HE21 GLN 16 30.86 +/- 7.40 0.000% * 0.0106% (0.03 0.02 0.02) = 0.000% HB VAL 122 - HN LYS+ 55 46.38 +/-11.39 0.000% * 0.0639% (0.20 0.02 0.02) = 0.000% HB3 MET 118 - HE22 GLN 16 37.16 +/- 8.00 0.000% * 0.0114% (0.04 0.02 0.02) = 0.000% HB VAL 122 - HE22 GLN 16 46.88 +/-10.99 0.000% * 0.0146% (0.05 0.02 0.02) = 0.000% HB3 MET 118 - HE21 GLN 16 37.21 +/- 8.36 0.000% * 0.0059% (0.02 0.02 0.02) = 0.000% HB VAL 122 - HE21 GLN 16 46.93 +/-11.32 0.000% * 0.0075% (0.02 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 416 (4.50, 7.81, 122.18 ppm): 24 chemical-shift based assignments, quality = 0.945, support = 3.82, residual support = 29.0: * O HA LYS+ 55 - HN LYS+ 55 2.56 +/- 0.27 70.683% * 69.8762% (0.98 3.75 13.43) = 96.804% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 22.699% * 5.0818% (0.03 8.48 708.91) = 2.261% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 5.213% * 7.8990% (0.06 6.79 708.91) = 0.807% HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 0.549% * 6.9211% (0.09 3.98 3.84) = 0.074% HD3 PRO 52 - HN LYS+ 55 6.43 +/- 0.50 0.378% * 5.3992% (0.27 1.06 0.02) = 0.040% HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.243% * 2.7190% (0.05 3.04 3.84) = 0.013% HA VAL 73 - HN LYS+ 55 10.44 +/- 1.53 0.047% * 0.1521% (0.40 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 55 13.67 +/- 2.86 0.019% * 0.2305% (0.60 0.02 0.02) = 0.000% HA SER 77 - HN LYS+ 55 13.65 +/- 2.69 0.008% * 0.3408% (0.89 0.02 0.02) = 0.000% HA LYS+ 55 - HE22 GLN 16 10.99 +/- 1.59 0.031% * 0.0851% (0.22 0.02 0.02) = 0.000% HA SER 77 - HE22 GLN 16 12.17 +/- 2.46 0.022% * 0.0779% (0.20 0.02 0.02) = 0.000% HA ASN 76 - HE22 GLN 16 11.12 +/- 1.56 0.019% * 0.0527% (0.14 0.02 0.02) = 0.000% HB THR 46 - HN LYS+ 55 14.63 +/- 1.94 0.002% * 0.3725% (0.98 0.02 0.02) = 0.000% HA SER 77 - HE21 GLN 16 11.96 +/- 2.22 0.022% * 0.0401% (0.11 0.02 0.02) = 0.000% HA LYS+ 55 - HE21 GLN 16 10.54 +/- 1.09 0.020% * 0.0439% (0.11 0.02 0.02) = 0.000% HA ASN 76 - HE21 GLN 16 10.93 +/- 1.63 0.028% * 0.0271% (0.07 0.02 0.02) = 0.000% HB THR 46 - HE22 GLN 16 14.05 +/- 2.45 0.004% * 0.0851% (0.22 0.02 0.02) = 0.000% HA LYS+ 78 - HN LYS+ 55 16.64 +/- 3.01 0.002% * 0.1057% (0.28 0.02 0.02) = 0.000% HB THR 46 - HE21 GLN 16 13.98 +/- 2.17 0.005% * 0.0439% (0.11 0.02 0.02) = 0.000% HA LYS+ 78 - HE22 GLN 16 15.17 +/- 2.57 0.004% * 0.0241% (0.06 0.02 0.02) = 0.000% HA LYS+ 78 - HE21 GLN 16 15.05 +/- 2.33 0.003% * 0.0124% (0.03 0.02 0.02) = 0.000% HA CYS 123 - HN LYS+ 55 47.92 +/-11.25 0.000% * 0.3043% (0.80 0.02 0.02) = 0.000% HA CYS 123 - HE22 GLN 16 48.51 +/-10.39 0.000% * 0.0695% (0.18 0.02 0.02) = 0.000% HA CYS 123 - HE21 GLN 16 48.57 +/-10.67 0.000% * 0.0358% (0.09 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 417 (4.23, 7.81, 122.18 ppm): 57 chemical-shift based assignments, quality = 0.825, support = 3.53, residual support = 124.5: * O HA GLU- 54 - HN LYS+ 55 3.35 +/- 0.18 41.247% * 49.1003% (0.99 2.73 12.03) = 81.610% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 33.799% * 7.8252% (0.05 8.48 708.91) = 10.658% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 11.194% * 12.1631% (0.10 6.79 708.91) = 5.487% kept HA GLU- 56 - HN LYS+ 55 5.22 +/- 0.54 4.057% * 8.7612% (0.25 1.95 14.06) = 1.432% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 1.370% * 6.5622% (0.09 3.98 3.84) = 0.362% HD3 PRO 52 - HN LYS+ 55 6.43 +/- 0.50 1.037% * 8.3138% (0.43 1.06 0.02) = 0.347% HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.687% * 2.5780% (0.05 3.04 3.84) = 0.071% HA GLU- 18 - HE21 GLN 16 6.91 +/- 1.16 1.931% * 0.2741% (0.02 0.65 7.50) = 0.021% HA GLU- 54 - HE22 GLN 16 10.27 +/- 1.90 0.952% * 0.0822% (0.23 0.02 0.02) = 0.003% HB3 SER 49 - HN LYS+ 55 10.86 +/- 2.39 0.172% * 0.2617% (0.72 0.02 0.02) = 0.002% HA SER 49 - HN LYS+ 55 10.41 +/- 1.75 0.109% * 0.3603% (1.00 0.02 0.02) = 0.002% HA GLU- 18 - HE22 GLN 16 6.54 +/- 0.73 1.258% * 0.0163% (0.05 0.02 7.50) = 0.001% HB3 HIS+ 14 - HE22 GLN 16 8.13 +/- 1.16 0.639% * 0.0309% (0.09 0.02 3.28) = 0.001% HA PRO 59 - HN LYS+ 55 10.11 +/- 0.98 0.068% * 0.2331% (0.64 0.02 0.02) = 0.001% HA VAL 73 - HN LYS+ 55 10.44 +/- 1.53 0.102% * 0.1442% (0.40 0.02 0.02) = 0.001% HA GLU- 54 - HE21 GLN 16 9.82 +/- 1.66 0.237% * 0.0423% (0.12 0.02 0.02) = 0.000% HA GLU- 12 - HE22 GLN 16 9.92 +/- 1.46 0.117% * 0.0566% (0.16 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 55 12.08 +/- 2.36 0.071% * 0.0713% (0.20 0.02 0.02) = 0.000% HB3 HIS+ 14 - HE21 GLN 16 8.89 +/- 1.28 0.280% * 0.0159% (0.04 0.02 3.28) = 0.000% HA SER 49 - HE22 GLN 16 10.58 +/- 1.96 0.050% * 0.0823% (0.23 0.02 0.02) = 0.000% HB3 SER 49 - HE22 GLN 16 10.47 +/- 1.54 0.067% * 0.0598% (0.17 0.02 0.02) = 0.000% HA GLU- 12 - HE21 GLN 16 10.63 +/- 1.75 0.099% * 0.0291% (0.08 0.02 0.02) = 0.000% HB3 SER 49 - HE21 GLN 16 10.43 +/- 1.57 0.087% * 0.0308% (0.09 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 55 13.97 +/- 3.16 0.040% * 0.0577% (0.16 0.02 0.02) = 0.000% HA SER 49 - HE21 GLN 16 10.48 +/- 1.58 0.054% * 0.0424% (0.12 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 55 16.35 +/- 2.68 0.006% * 0.2885% (0.80 0.02 0.02) = 0.000% HA ALA 11 - HE22 GLN 16 11.49 +/- 1.38 0.040% * 0.0401% (0.11 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 55 16.77 +/- 2.99 0.005% * 0.2475% (0.68 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN LYS+ 55 15.71 +/- 2.82 0.006% * 0.1352% (0.37 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 55 18.59 +/- 3.17 0.004% * 0.2186% (0.60 0.02 0.02) = 0.000% HA GLU- 56 - HE22 GLN 16 12.93 +/- 2.54 0.035% * 0.0205% (0.06 0.02 0.02) = 0.000% HA ALA 11 - HE21 GLN 16 12.21 +/- 1.58 0.027% * 0.0207% (0.06 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 55 18.26 +/- 2.58 0.003% * 0.1754% (0.48 0.02 0.02) = 0.000% HA HIS+ 8 - HE22 GLN 16 17.04 +/- 2.68 0.005% * 0.0795% (0.22 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.029% * 0.0132% (0.04 0.02 0.02) = 0.000% HA HIS+ 8 - HN LYS+ 55 22.80 +/- 3.83 0.001% * 0.3477% (0.96 0.02 0.02) = 0.000% HA GLU- 109 - HN LYS+ 55 20.20 +/- 3.38 0.003% * 0.1112% (0.31 0.02 0.02) = 0.000% HA GLU- 56 - HE21 GLN 16 12.57 +/- 2.45 0.026% * 0.0106% (0.03 0.02 0.02) = 0.000% HA LYS+ 110 - HN LYS+ 55 22.04 +/- 3.44 0.001% * 0.2754% (0.76 0.02 0.02) = 0.000% HA PRO 59 - HE22 GLN 16 16.97 +/- 2.42 0.005% * 0.0533% (0.15 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.039% * 0.0068% (0.02 0.02 0.02) = 0.000% HA ALA 42 - HE22 GLN 16 17.17 +/- 2.73 0.004% * 0.0659% (0.18 0.02 0.02) = 0.000% HA LYS+ 108 - HE22 GLN 16 17.96 +/- 2.98 0.004% * 0.0499% (0.14 0.02 0.02) = 0.000% HA HIS+ 8 - HE21 GLN 16 17.57 +/- 2.84 0.004% * 0.0410% (0.11 0.02 0.02) = 0.000% HA ALA 42 - HE21 GLN 16 17.06 +/- 2.80 0.005% * 0.0340% (0.09 0.02 0.02) = 0.000% HA LYS+ 108 - HE21 GLN 16 17.88 +/- 3.30 0.005% * 0.0257% (0.07 0.02 0.02) = 0.000% HA LYS+ 110 - HE22 GLN 16 20.97 +/- 3.81 0.002% * 0.0629% (0.17 0.02 0.02) = 0.000% HA PRO 59 - HE21 GLN 16 16.52 +/- 2.09 0.004% * 0.0274% (0.08 0.02 0.02) = 0.000% HA LYS+ 110 - HE21 GLN 16 21.06 +/- 4.17 0.002% * 0.0324% (0.09 0.02 0.02) = 0.000% HA HIS+ 4 - HE22 GLN 16 20.10 +/- 2.84 0.002% * 0.0369% (0.10 0.02 0.02) = 0.000% HA GLU- 109 - HE22 GLN 16 19.11 +/- 3.37 0.002% * 0.0254% (0.07 0.02 0.02) = 0.000% HA HIS+ 4 - HN LYS+ 55 25.90 +/- 3.13 0.000% * 0.1615% (0.45 0.02 0.02) = 0.000% HA GLU- 109 - HE21 GLN 16 19.17 +/- 3.71 0.003% * 0.0131% (0.04 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 55 28.63 +/- 5.92 0.000% * 0.1229% (0.34 0.02 0.02) = 0.000% HA HIS+ 4 - HE21 GLN 16 20.63 +/- 2.98 0.002% * 0.0190% (0.05 0.02 0.02) = 0.000% HA2 GLY 114 - HE22 GLN 16 28.71 +/- 5.73 0.000% * 0.0281% (0.08 0.02 0.02) = 0.000% HA2 GLY 114 - HE21 GLN 16 28.75 +/- 6.25 0.000% * 0.0145% (0.04 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 418 (2.19, 7.81, 122.18 ppm): 48 chemical-shift based assignments, quality = 0.194, support = 5.98, residual support = 173.6: O HG2 GLN 16 - HE22 GLN 16 2.93 +/- 0.45 33.437% * 18.4563% (0.19 6.15 74.32) = 52.682% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 20.562% * 7.5488% (0.06 8.48 708.91) = 13.250% kept O HG3 GLN 16 - HE22 GLN 16 3.36 +/- 0.46 17.051% * 8.2611% (0.09 5.60 74.32) = 12.025% kept * HG3 GLU- 54 - HN LYS+ 55 4.97 +/- 0.76 3.984% * 31.4026% (0.60 3.30 12.03) = 10.679% kept O HG2 GLN 16 - HE21 GLN 16 3.68 +/- 0.40 8.978% * 7.5244% (0.10 4.87 74.32) = 5.767% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 3.464% * 11.7335% (0.11 6.79 708.91) = 3.470% kept O HG3 GLN 16 - HE21 GLN 16 3.90 +/- 0.48 7.093% * 3.1172% (0.05 4.10 74.32) = 1.887% kept HD3 PRO 52 - HN LYS+ 55 6.43 +/- 0.50 0.259% * 8.0202% (0.48 1.06 0.02) = 0.177% HB3 GLU- 75 - HE22 GLN 16 8.39 +/- 2.41 0.507% * 1.1837% (0.06 1.29 0.19) = 0.051% HG2 PRO 104 - HE21 GLN 16 8.29 +/- 2.42 2.453% * 0.0082% (0.03 0.02 0.02) = 0.002% HG3 GLU- 54 - HE22 GLN 16 10.54 +/- 2.47 0.463% * 0.0436% (0.14 0.02 0.02) = 0.002% HA1 GLY 58 - HN LYS+ 55 6.83 +/- 0.96 0.202% * 0.0976% (0.31 0.02 0.02) = 0.002% HB3 PRO 104 - HN LYS+ 55 10.47 +/- 3.85 0.060% * 0.2726% (0.86 0.02 0.02) = 0.001% HG2 PRO 104 - HN LYS+ 55 9.71 +/- 3.48 0.108% * 0.0700% (0.22 0.02 0.02) = 0.001% HG2 GLN 16 - HN LYS+ 55 10.49 +/- 1.99 0.028% * 0.2625% (0.83 0.02 0.02) = 0.001% HG2 PRO 104 - HE22 GLN 16 8.43 +/- 2.05 0.386% * 0.0160% (0.05 0.02 0.02) = 0.001% HB3 PRO 104 - HE22 GLN 16 9.76 +/- 2.17 0.098% * 0.0623% (0.20 0.02 0.02) = 0.001% HB3 PRO 104 - HE21 GLN 16 9.68 +/- 2.35 0.139% * 0.0321% (0.10 0.02 0.02) = 0.000% HG2 GLN 102 - HN LYS+ 55 12.22 +/- 2.86 0.012% * 0.2033% (0.64 0.02 0.02) = 0.000% HB2 GLU- 50 - HE22 GLN 16 8.20 +/- 1.90 0.187% * 0.0111% (0.04 0.02 0.02) = 0.000% HB3 GLU- 75 - HE21 GLN 16 8.29 +/- 2.10 0.169% * 0.0095% (0.03 0.02 0.19) = 0.000% HG3 GLN 16 - HN LYS+ 55 11.05 +/- 1.78 0.012% * 0.1292% (0.41 0.02 0.02) = 0.000% HG3 GLU- 54 - HE21 GLN 16 10.11 +/- 2.22 0.064% * 0.0224% (0.07 0.02 0.02) = 0.000% HB2 GLU- 50 - HE21 GLN 16 8.26 +/- 1.53 0.196% * 0.0057% (0.02 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 55 12.01 +/- 1.84 0.012% * 0.0803% (0.25 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 55 10.00 +/- 1.36 0.019% * 0.0485% (0.15 0.02 0.02) = 0.000% HG2 GLN 102 - HE22 GLN 16 11.34 +/- 1.78 0.016% * 0.0465% (0.15 0.02 0.02) = 0.000% HG2 GLN 102 - HE21 GLN 16 11.26 +/- 1.90 0.016% * 0.0239% (0.08 0.02 0.02) = 0.000% HB2 ASP- 82 - HE22 GLN 16 14.21 +/- 2.89 0.007% * 0.0493% (0.16 0.02 0.02) = 0.000% HB2 ASP- 82 - HN LYS+ 55 16.63 +/- 3.18 0.001% * 0.2158% (0.68 0.02 0.02) = 0.000% HB2 ASP- 82 - HE21 GLN 16 14.16 +/- 2.71 0.007% * 0.0254% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN LYS+ 55 26.61 +/- 5.34 0.000% * 0.2401% (0.76 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.002% * 0.0223% (0.07 0.02 0.02) = 0.000% HG3 GLU- 107 - HN LYS+ 55 17.26 +/- 2.72 0.001% * 0.0425% (0.13 0.02 0.02) = 0.000% HG3 GLU- 109 - HN LYS+ 55 20.82 +/- 3.68 0.000% * 0.0700% (0.22 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.002% * 0.0115% (0.04 0.02 0.02) = 0.000% HG3 GLU- 107 - HE22 GLN 16 16.47 +/- 2.29 0.002% * 0.0097% (0.03 0.02 0.02) = 0.000% HG3 GLU- 109 - HE22 GLN 16 19.47 +/- 3.20 0.001% * 0.0160% (0.05 0.02 0.02) = 0.000% HG3 GLU- 107 - HE21 GLN 16 16.39 +/- 2.38 0.001% * 0.0050% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 113 - HE22 GLN 16 26.42 +/- 5.56 0.000% * 0.0549% (0.17 0.02 0.02) = 0.000% HG3 GLU- 109 - HE21 GLN 16 19.58 +/- 3.57 0.001% * 0.0082% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 113 - HE21 GLN 16 26.47 +/- 6.02 0.000% * 0.0283% (0.09 0.02 0.02) = 0.000% HG2 MET 126 - HN LYS+ 55 57.27 +/-12.03 0.000% * 0.2901% (0.92 0.02 0.02) = 0.000% HG3 MET 126 - HN LYS+ 55 57.10 +/-12.24 0.000% * 0.0874% (0.28 0.02 0.02) = 0.000% HG2 MET 126 - HE22 GLN 16 57.85 +/-11.20 0.000% * 0.0663% (0.21 0.02 0.02) = 0.000% HG2 MET 126 - HE21 GLN 16 57.88 +/-11.44 0.000% * 0.0342% (0.11 0.02 0.02) = 0.000% HG3 MET 126 - HE22 GLN 16 57.73 +/-11.35 0.000% * 0.0200% (0.06 0.02 0.02) = 0.000% HG3 MET 126 - HE21 GLN 16 57.76 +/-11.57 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 419 (1.28, 7.81, 122.18 ppm): 18 chemical-shift based assignments, quality = 0.695, support = 3.85, residual support = 23.0: * O HB2 LYS+ 55 - HN LYS+ 55 2.97 +/- 0.51 59.918% * 52.7032% (0.76 3.71 13.43) = 89.111% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 7.641% * 23.8279% (0.17 7.39 101.50) = 5.138% kept HB3 LEU 74 - HE22 GLN 16 5.34 +/- 1.74 7.049% * 11.5663% (0.23 2.74 101.50) = 2.301% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 12.000% * 6.6313% (0.09 3.99 101.50) = 2.245% kept HB3 LEU 74 - HE21 GLN 16 4.94 +/- 1.61 12.440% * 3.4130% (0.12 1.57 101.50) = 1.198% kept HB3 LEU 74 - HN LYS+ 55 8.48 +/- 1.32 0.349% * 0.3688% (0.99 0.02 0.02) = 0.004% HG LEU 74 - HN LYS+ 55 7.75 +/- 0.77 0.368% * 0.2824% (0.76 0.02 0.02) = 0.003% HG2 LYS+ 32 - HN LYS+ 55 17.92 +/- 4.20 0.028% * 0.2556% (0.68 0.02 0.02) = 0.000% QG2 THR 46 - HN LYS+ 55 12.39 +/- 1.61 0.019% * 0.1958% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 55 - HE22 GLN 16 10.73 +/- 2.06 0.053% * 0.0650% (0.17 0.02 0.02) = 0.000% QG2 THR 46 - HE22 GLN 16 12.02 +/- 2.23 0.033% * 0.0447% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 81 - HN LYS+ 55 19.86 +/- 2.94 0.004% * 0.3721% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 55 - HE21 GLN 16 10.26 +/- 1.90 0.042% * 0.0335% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 32 - HE22 GLN 16 14.45 +/- 2.89 0.013% * 0.0584% (0.16 0.02 0.02) = 0.000% QG2 THR 46 - HE21 GLN 16 11.96 +/- 2.04 0.026% * 0.0231% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 32 - HE21 GLN 16 14.79 +/- 2.84 0.014% * 0.0301% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 81 - HE22 GLN 16 16.85 +/- 1.95 0.003% * 0.0850% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 81 - HE21 GLN 16 16.79 +/- 1.81 0.003% * 0.0438% (0.12 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 420 (1.60, 7.81, 122.18 ppm): 45 chemical-shift based assignments, quality = 0.174, support = 6.44, residual support = 137.7: HB3 LEU 17 - HE22 GLN 16 3.59 +/- 1.17 28.552% * 51.1723% (0.22 6.75 71.67) = 70.905% kept HB3 LEU 17 - HE21 GLN 16 3.85 +/- 1.21 18.299% * 18.5575% (0.11 4.75 71.67) = 16.480% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 28.827% * 5.4091% (0.02 8.48 708.91) = 7.567% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 7.351% * 8.4077% (0.04 6.79 708.91) = 2.999% kept HG12 ILE 101 - HE22 GLN 16 5.64 +/- 1.85 8.893% * 3.1924% (0.05 2.01 9.27) = 1.378% kept HG12 ILE 101 - HE21 GLN 16 5.58 +/- 1.75 4.389% * 1.7814% (0.02 2.18 9.27) = 0.379% HD3 PRO 52 - HN LYS+ 55 6.43 +/- 0.50 0.894% * 5.7469% (0.15 1.06 0.02) = 0.249% HB3 LEU 17 - HN LYS+ 55 9.79 +/- 2.18 1.060% * 0.6636% (0.94 0.02 0.02) = 0.034% HD3 LYS+ 32 - HN LYS+ 55 17.99 +/- 4.31 0.071% * 0.6953% (0.99 0.02 0.02) = 0.002% HB ILE 19 - HN LYS+ 55 14.85 +/- 3.07 0.380% * 0.1082% (0.15 0.02 0.02) = 0.002% HB3 LYS+ 32 - HN LYS+ 55 18.30 +/- 4.01 0.035% * 0.5361% (0.76 0.02 0.02) = 0.001% HB2 LEU 67 - HN LYS+ 55 9.45 +/- 1.29 0.099% * 0.1388% (0.20 0.02 0.02) = 0.001% HB ILE 19 - HE22 GLN 16 9.26 +/- 1.90 0.489% * 0.0247% (0.04 0.02 0.02) = 0.001% HG12 ILE 101 - HN LYS+ 55 9.62 +/- 1.68 0.066% * 0.1388% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 32 - HE22 GLN 16 14.52 +/- 3.10 0.039% * 0.1589% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE22 GLN 16 14.64 +/- 3.02 0.033% * 0.1225% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LYS+ 55 17.48 +/- 3.51 0.010% * 0.3145% (0.45 0.02 0.02) = 0.000% HB ILE 19 - HE21 GLN 16 9.71 +/- 1.89 0.238% * 0.0127% (0.02 0.02 0.02) = 0.000% HB ILE 100 - HE22 GLN 16 11.00 +/- 2.12 0.068% * 0.0357% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LYS+ 55 12.97 +/- 1.71 0.017% * 0.1229% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 32 - HE21 GLN 16 14.84 +/- 3.00 0.016% * 0.0819% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE21 GLN 16 14.98 +/- 2.95 0.018% * 0.0631% (0.09 0.02 0.02) = 0.000% HB ILE 100 - HN LYS+ 55 14.70 +/- 2.55 0.007% * 0.1562% (0.22 0.02 0.02) = 0.000% HB ILE 100 - HE21 GLN 16 11.00 +/- 2.07 0.038% * 0.0184% (0.03 0.02 0.02) = 0.000% HB2 PRO 31 - HN LYS+ 55 19.16 +/- 3.77 0.003% * 0.2393% (0.34 0.02 0.02) = 0.000% HB2 LEU 67 - HE21 GLN 16 11.65 +/- 1.96 0.042% * 0.0163% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE22 GLN 16 15.88 +/- 3.18 0.009% * 0.0719% (0.10 0.02 0.02) = 0.000% HB2 LEU 67 - HE22 GLN 16 12.05 +/- 1.90 0.019% * 0.0317% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LYS+ 55 22.08 +/- 3.84 0.001% * 0.5859% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE21 GLN 16 15.82 +/- 3.02 0.012% * 0.0370% (0.05 0.02 0.02) = 0.000% HB2 PRO 31 - HE22 GLN 16 15.56 +/- 2.75 0.006% * 0.0547% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LYS+ 55 22.19 +/- 3.68 0.001% * 0.5617% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE22 GLN 16 21.05 +/- 4.58 0.002% * 0.1339% (0.19 0.02 0.02) = 0.000% HB2 PRO 31 - HE21 GLN 16 15.94 +/- 2.60 0.006% * 0.0282% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE22 GLN 16 21.25 +/- 4.25 0.001% * 0.1284% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE21 GLN 16 21.17 +/- 4.88 0.002% * 0.0690% (0.10 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 55 24.31 +/- 3.26 0.001% * 0.1082% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE21 GLN 16 21.37 +/- 4.54 0.001% * 0.0661% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 60 - HE22 GLN 16 18.65 +/- 2.03 0.002% * 0.0281% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 60 - HE21 GLN 16 18.23 +/- 1.83 0.002% * 0.0145% (0.02 0.02 0.02) = 0.000% HG LEU 23 - HE22 GLN 16 19.69 +/- 1.31 0.001% * 0.0247% (0.04 0.02 0.02) = 0.000% HG LEU 23 - HE21 GLN 16 20.09 +/- 1.51 0.001% * 0.0127% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN LYS+ 55 42.23 +/-10.62 0.000% * 0.0949% (0.13 0.02 0.02) = 0.000% HD2 LYS+ 120 - HE22 GLN 16 42.98 +/- 9.93 0.000% * 0.0217% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 120 - HE21 GLN 16 43.04 +/-10.28 0.000% * 0.0112% (0.02 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 421 (8.59, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 422 (8.44, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 423 (3.93, 8.07, 122.17 ppm): 12 chemical-shift based assignments, quality = 0.15, support = 6.24, residual support = 640.0: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 55.864% * 68.6046% (0.14 6.79 708.91) = 88.673% kept HA LEU 74 - HE22 GLN 16 6.26 +/- 1.46 16.416% * 29.4780% (0.21 1.98 101.50) = 11.196% kept HB THR 96 - HE22 GLN 16 6.86 +/- 2.96 15.067% * 0.2853% (0.20 0.02 0.02) = 0.099% HA THR 96 - HE22 GLN 16 7.29 +/- 2.18 6.961% * 0.1270% (0.09 0.02 0.02) = 0.020% HB3 SER 77 - HE22 GLN 16 10.96 +/- 2.75 0.803% * 0.2213% (0.16 0.02 0.02) = 0.004% HA ALA 93 - HE22 GLN 16 8.98 +/- 1.93 3.618% * 0.0418% (0.03 0.02 0.02) = 0.004% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.776% * 0.0649% (0.05 0.02 0.02) = 0.001% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.136% * 0.2820% (0.20 0.02 0.02) = 0.001% HB2 SER 77 - HE22 GLN 16 11.73 +/- 2.77 0.356% * 0.1054% (0.07 0.02 0.02) = 0.001% HA1 GLY 114 - HE22 GLN 16 28.53 +/- 5.77 0.001% * 0.1750% (0.12 0.02 0.02) = 0.000% HA VAL 122 - HE22 GLN 16 46.15 +/-10.64 0.000% * 0.3063% (0.22 0.02 0.02) = 0.000% HB3 CYS 121 - HE22 GLN 16 44.24 +/- 9.10 0.000% * 0.3083% (0.22 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.14 A, kept. Peak 424 (1.95, 8.07, 122.17 ppm): 13 chemical-shift based assignments, quality = 0.0779, support = 6.43, residual support = 664.8: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 80.079% * 55.3186% (0.07 6.79 708.91) = 93.774% kept HB VAL 13 - HE22 GLN 16 6.69 +/- 1.02 9.894% * 14.7125% (0.20 0.63 1.90) = 3.081% kept HB2 GLU- 75 - HE22 GLN 16 9.13 +/- 2.00 5.572% * 26.0087% (0.17 1.29 0.19) = 3.068% kept HG3 PRO 104 - HE22 GLN 16 8.54 +/- 1.53 3.977% * 0.8594% (0.07 0.10 0.02) = 0.072% HB3 LYS+ 55 - HE22 GLN 16 11.62 +/- 1.85 0.329% * 0.4761% (0.21 0.02 0.02) = 0.003% HG3 PRO 31 - HE22 GLN 16 16.15 +/- 2.91 0.070% * 0.4934% (0.21 0.02 0.02) = 0.001% HB ILE 29 - HE22 GLN 16 15.77 +/- 1.50 0.044% * 0.1399% (0.06 0.02 0.02) = 0.000% HB3 GLU- 109 - HE22 GLN 16 19.45 +/- 2.70 0.014% * 0.4204% (0.18 0.02 0.02) = 0.000% HG2 PRO 112 - HE22 GLN 16 24.31 +/- 5.05 0.008% * 0.3053% (0.13 0.02 0.02) = 0.000% HG3 PRO 116 - HE22 GLN 16 30.79 +/- 6.99 0.002% * 0.4761% (0.21 0.02 0.02) = 0.000% HB3 PRO 35 - HE22 GLN 16 20.47 +/- 2.27 0.010% * 0.0881% (0.04 0.02 0.02) = 0.000% HB2 PRO 116 - HE22 GLN 16 32.40 +/- 7.17 0.001% * 0.2648% (0.11 0.02 0.02) = 0.000% HB VAL 122 - HE22 GLN 16 46.88 +/-10.99 0.000% * 0.4366% (0.19 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.42, 8.07, 122.17 ppm): 9 chemical-shift based assignments, quality = 0.0904, support = 6.23, residual support = 586.6: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 85.922% * 29.7514% (0.07 6.79 708.91) = 82.660% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 8.988% * 48.4677% (0.19 3.98 3.84) = 14.087% kept HA HIS+ 14 - HE22 GLN 16 7.15 +/- 0.55 4.895% * 20.5485% (0.20 1.60 3.28) = 3.252% kept HA LYS+ 66 - HE22 GLN 16 12.06 +/- 1.64 0.167% * 0.2783% (0.22 0.02 0.02) = 0.002% HA LYS+ 111 - HE22 GLN 16 22.96 +/- 4.01 0.007% * 0.1912% (0.15 0.02 0.02) = 0.000% HA THR 24 - HE22 GLN 16 22.75 +/- 2.46 0.004% * 0.2496% (0.20 0.02 0.02) = 0.000% HB THR 24 - HE22 GLN 16 23.48 +/- 2.74 0.004% * 0.1800% (0.14 0.02 0.02) = 0.000% HA SER 88 - HE22 GLN 16 20.50 +/- 2.64 0.013% * 0.0551% (0.04 0.02 0.02) = 0.000% HA CYS 121 - HE22 GLN 16 44.42 +/- 9.36 0.000% * 0.2783% (0.22 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 426 (1.57, 8.07, 122.17 ppm): 12 chemical-shift based assignments, quality = 0.201, support = 7.02, residual support = 117.5: HG LEU 17 - HE22 GLN 16 3.43 +/- 0.97 63.820% * 86.1291% (0.21 7.04 71.67) = 92.804% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 35.224% * 12.0947% (0.03 6.79 708.91) = 7.193% kept HB ILE 19 - HE22 GLN 16 9.26 +/- 1.90 0.624% * 0.2408% (0.21 0.02 0.02) = 0.003% HB3 LEU 90 - HE22 GLN 16 16.09 +/- 3.20 0.190% * 0.1998% (0.17 0.02 0.02) = 0.001% HB3 LYS+ 32 - HE22 GLN 16 14.64 +/- 3.02 0.078% * 0.0851% (0.07 0.02 0.02) = 0.000% HB2 PRO 31 - HE22 GLN 16 15.56 +/- 2.75 0.020% * 0.1907% (0.17 0.02 0.02) = 0.000% HB3 LEU 9 - HE22 GLN 16 16.29 +/- 2.51 0.018% * 0.1998% (0.17 0.02 0.02) = 0.000% HG13 ILE 29 - HE22 GLN 16 16.40 +/- 1.92 0.009% * 0.1714% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 60 - HE22 GLN 16 18.65 +/- 2.03 0.006% * 0.2361% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE22 GLN 16 18.34 +/- 1.58 0.006% * 0.2490% (0.22 0.02 0.02) = 0.000% QG2 THR 24 - HE22 GLN 16 20.03 +/- 2.35 0.003% * 0.1413% (0.12 0.02 0.02) = 0.000% HB3 LEU 23 - HE22 GLN 16 20.83 +/- 2.07 0.002% * 0.0622% (0.05 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 427 (2.35, 8.07, 122.17 ppm): 7 chemical-shift based assignments, quality = 0.131, support = 6.72, residual support = 698.9: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 92.271% * 76.9059% (0.13 6.79 708.91) = 98.573% kept HG2 GLU- 18 - HE22 GLN 16 7.87 +/- 1.15 4.688% * 21.6906% (0.13 1.89 7.50) = 1.412% kept HG3 GLU- 50 - HE22 GLN 16 8.81 +/- 2.21 2.628% * 0.3649% (0.21 0.02 0.02) = 0.013% HB2 TYR 83 - HE22 GLN 16 12.82 +/- 2.35 0.325% * 0.1290% (0.07 0.02 0.02) = 0.001% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.077% * 0.2321% (0.13 0.02 0.02) = 0.000% HB2 HIS+ 3 - HE22 GLN 16 22.65 +/- 3.49 0.010% * 0.3028% (0.17 0.02 0.02) = 0.000% HB2 CYS 121 - HE22 GLN 16 44.08 +/- 9.28 0.000% * 0.3748% (0.22 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 428 (8.08, 8.07, 122.17 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.10) kept Peak 429 (0.87, 8.07, 122.17 ppm): 14 chemical-shift based assignments, quality = 0.107, support = 6.63, residual support = 90.5: HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 54.963% * 75.4978% (0.10 7.39 101.50) = 88.214% kept HB ILE 101 - HE22 GLN 16 6.01 +/- 1.97 29.931% * 16.7699% (0.16 1.05 9.27) = 10.670% kept QG2 VAL 13 - HE22 GLN 16 6.40 +/- 0.91 11.370% * 4.4983% (0.07 0.60 1.90) = 1.087% kept QG2 ILE 100 - HE22 GLN 16 9.35 +/- 1.63 0.954% * 0.4390% (0.22 0.02 0.02) = 0.009% QD1 ILE 100 - HE22 GLN 16 10.10 +/- 1.88 0.785% * 0.4125% (0.20 0.02 0.02) = 0.007% QD1 LEU 90 - HE22 GLN 16 13.50 +/- 2.79 0.689% * 0.4361% (0.22 0.02 0.02) = 0.006% QG2 VAL 47 - HE22 GLN 16 11.45 +/- 2.68 0.970% * 0.2669% (0.13 0.02 0.02) = 0.006% QG1 VAL 80 - HE22 GLN 16 12.54 +/- 2.09 0.284% * 0.1223% (0.06 0.02 0.02) = 0.001% QG1 VAL 40 - HE22 GLN 16 17.50 +/- 3.26 0.051% * 0.2847% (0.14 0.02 0.02) = 0.000% QG2 VAL 122 - HE22 GLN 16 39.35 +/- 8.93 0.001% * 0.3946% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 117 - HE22 GLN 16 36.03 +/- 7.25 0.001% * 0.2491% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 117 - HE22 GLN 16 36.31 +/- 7.07 0.001% * 0.1809% (0.09 0.02 0.02) = 0.000% QG1 VAL 122 - HE22 GLN 16 39.53 +/- 8.83 0.001% * 0.1809% (0.09 0.02 0.02) = 0.000% QG2 VAL 125 - HE22 GLN 16 44.56 +/-10.72 0.000% * 0.2669% (0.13 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 430 (1.16, 8.07, 122.17 ppm): 8 chemical-shift based assignments, quality = 0.207, support = 6.72, residual support = 100.8: HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 54.924% * 79.3498% (0.22 7.39 101.50) = 87.745% kept HB2 LEU 74 - HE22 GLN 16 5.30 +/- 1.38 34.765% * 16.5880% (0.16 2.10 101.50) = 11.610% kept HB ILE 68 - HE22 GLN 16 7.78 +/- 1.68 9.466% * 3.3729% (0.04 1.56 1.02) = 0.643% QG2 THR 106 - HE22 GLN 16 12.80 +/- 1.75 0.273% * 0.1820% (0.18 0.02 0.02) = 0.001% HB3 LYS+ 66 - HE22 GLN 16 11.50 +/- 1.60 0.326% * 0.1497% (0.15 0.02 0.02) = 0.001% HG3 PRO 59 - HE22 GLN 16 15.92 +/- 2.00 0.057% * 0.2179% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 32 - HE22 GLN 16 14.61 +/- 2.98 0.182% * 0.0336% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 111 - HE22 GLN 16 24.42 +/- 3.89 0.008% * 0.1061% (0.11 0.02 0.02) = 0.000% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 431 (7.31, 7.32, 122.31 ppm): 2 diagonal assignments: HN VAL 47 - HN VAL 47 (0.87) kept HE21 GLN 16 - HE21 GLN 16 (0.37) kept Reference assignment not found: HN ILE 48 - HN VAL 47 Peak 432 (0.10, 7.32, 122.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 433 (2.14, 7.32, 122.31 ppm): 20 chemical-shift based assignments, quality = 0.863, support = 4.3, residual support = 128.5: * O HB VAL 47 - HN VAL 47 2.78 +/- 0.56 67.165% * 68.2572% (0.98 3.59 30.43) = 85.536% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 26.686% * 29.0381% (0.18 8.48 708.91) = 14.458% kept HG2 PRO 104 - HE21 GLN 16 8.29 +/- 2.42 4.438% * 0.0384% (0.10 0.02 0.02) = 0.003% HB3 GLU- 75 - HE21 GLN 16 8.29 +/- 2.10 0.910% * 0.1148% (0.30 0.02 0.19) = 0.002% HB3 LEU 43 - HN VAL 47 6.67 +/- 0.85 0.392% * 0.0598% (0.15 0.02 1.30) = 0.000% HB VAL 47 - HE21 GLN 16 12.87 +/- 3.05 0.118% * 0.1508% (0.39 0.02 0.02) = 0.000% HG3 GLN 102 - HE21 GLN 16 11.04 +/- 2.37 0.055% * 0.1524% (0.39 0.02 0.02) = 0.000% HG3 GLU- 56 - HN VAL 47 14.53 +/- 3.40 0.090% * 0.0679% (0.17 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 47 11.65 +/- 2.93 0.062% * 0.0912% (0.24 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 47 11.91 +/- 1.18 0.025% * 0.1726% (0.44 0.02 0.14) = 0.000% HB3 LYS+ 78 - HE21 GLN 16 14.25 +/- 2.62 0.020% * 0.1334% (0.34 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 47 17.14 +/- 3.18 0.002% * 0.3798% (0.98 0.02 0.02) = 0.000% HB2 ASP- 28 - HE21 GLN 16 15.27 +/- 2.20 0.005% * 0.1508% (0.39 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 47 18.04 +/- 2.54 0.002% * 0.2892% (0.75 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 47 16.06 +/- 2.69 0.004% * 0.0966% (0.25 0.02 0.02) = 0.000% HG3 GLU- 56 - HE21 GLN 16 13.43 +/- 2.48 0.016% * 0.0269% (0.07 0.02 0.02) = 0.000% HG3 GLN 102 - HN VAL 47 19.23 +/- 2.94 0.001% * 0.3841% (0.99 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.006% * 0.0362% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 47 22.35 +/- 3.33 0.001% * 0.3361% (0.87 0.02 0.02) = 0.000% HB3 LEU 43 - HE21 GLN 16 17.50 +/- 2.80 0.004% * 0.0237% (0.06 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 434 (4.50, 7.32, 122.31 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 3.68, residual support = 153.3: * HB THR 46 - HN VAL 47 3.27 +/- 0.55 57.745% * 61.4351% (0.99 2.40 4.90) = 78.660% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 40.956% * 23.2178% (0.11 8.48 708.91) = 21.084% kept HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.933% * 12.2802% (0.16 3.04 3.84) = 0.254% HA LYS+ 55 - HE21 GLN 16 10.54 +/- 1.09 0.075% * 0.2031% (0.39 0.02 0.02) = 0.000% HA SER 77 - HE21 GLN 16 11.96 +/- 2.22 0.074% * 0.1777% (0.34 0.02 0.02) = 0.000% HA LYS+ 55 - HN VAL 47 13.22 +/- 2.63 0.024% * 0.5116% (0.99 0.02 0.02) = 0.000% HA ASN 76 - HE21 GLN 16 10.93 +/- 1.63 0.093% * 0.1160% (0.22 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 47 11.91 +/- 1.18 0.041% * 0.1380% (0.27 0.02 0.14) = 0.000% HB THR 46 - HE21 GLN 16 13.98 +/- 2.17 0.024% * 0.2031% (0.39 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 47 15.56 +/- 1.71 0.009% * 0.2038% (0.39 0.02 0.02) = 0.000% HA LYS+ 78 - HE21 GLN 16 15.05 +/- 2.33 0.022% * 0.0632% (0.12 0.02 0.02) = 0.000% HA SER 77 - HN VAL 47 20.58 +/- 3.20 0.001% * 0.4478% (0.87 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 47 20.19 +/- 3.01 0.002% * 0.2922% (0.57 0.02 0.02) = 0.000% HA LYS+ 78 - HN VAL 47 23.34 +/- 3.28 0.001% * 0.1593% (0.31 0.02 0.02) = 0.000% HA CYS 123 - HN VAL 47 52.94 +/-14.12 0.000% * 0.3945% (0.76 0.02 0.02) = 0.000% HA CYS 123 - HE21 GLN 16 48.57 +/-10.67 0.000% * 0.1566% (0.30 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 435 (7.78, 7.32, 122.31 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.13) kept Reference assignment not found: HN THR 46 - HN VAL 47 Peak 436 (0.89, 7.32, 122.31 ppm): 32 chemical-shift based assignments, quality = 0.772, support = 3.45, residual support = 30.1: QG1 VAL 47 - HN VAL 47 2.40 +/- 0.73 65.401% * 34.2572% (0.73 3.30 30.43) = 60.667% kept * QG2 VAL 47 - HN VAL 47 2.93 +/- 0.70 30.250% * 46.8163% (0.87 3.78 30.43) = 38.347% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 2.894% * 11.9598% (0.21 3.99 101.50) = 0.937% HG13 ILE 68 - HE21 GLN 16 6.70 +/- 1.86 0.520% * 3.2653% (0.22 1.02 1.02) = 0.046% QG2 VAL 105 - HE21 GLN 16 11.15 +/- 2.74 0.605% * 0.0866% (0.30 0.02 0.02) = 0.001% QD1 LEU 67 - HN VAL 47 8.33 +/- 2.84 0.132% * 0.1848% (0.65 0.02 0.02) = 0.001% QG1 VAL 40 - HN VAL 47 9.40 +/- 1.08 0.035% * 0.2386% (0.83 0.02 0.02) = 0.000% QG1 VAL 47 - HE21 GLN 16 10.77 +/- 3.11 0.047% * 0.0823% (0.29 0.02 0.02) = 0.000% QG2 VAL 47 - HE21 GLN 16 11.21 +/- 2.49 0.017% * 0.0983% (0.34 0.02 0.02) = 0.000% QD1 ILE 100 - HE21 GLN 16 10.12 +/- 1.86 0.021% * 0.0772% (0.27 0.02 0.02) = 0.000% QD1 LEU 67 - HE21 GLN 16 9.98 +/- 1.66 0.021% * 0.0733% (0.26 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 47 12.88 +/- 2.18 0.006% * 0.1617% (0.57 0.02 0.02) = 0.000% QG2 ILE 100 - HE21 GLN 16 9.39 +/- 1.64 0.029% * 0.0315% (0.11 0.02 0.02) = 0.000% QG1 VAL 80 - HE21 GLN 16 12.46 +/- 2.01 0.004% * 0.1131% (0.40 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 47 16.83 +/- 3.26 0.006% * 0.0794% (0.28 0.02 0.02) = 0.000% QD1 ILE 100 - HN VAL 47 17.53 +/- 2.94 0.001% * 0.1946% (0.68 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 47 13.40 +/- 1.63 0.002% * 0.1511% (0.53 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 47 17.22 +/- 3.11 0.001% * 0.2183% (0.76 0.02 0.02) = 0.000% QD1 LEU 90 - HE21 GLN 16 13.37 +/- 2.51 0.003% * 0.0283% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE21 GLN 16 15.56 +/- 2.73 0.001% * 0.0642% (0.22 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 47 20.07 +/- 3.51 0.000% * 0.2850% (1.00 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 47 17.20 +/- 3.86 0.001% * 0.0712% (0.25 0.02 0.02) = 0.000% QG1 VAL 40 - HE21 GLN 16 17.48 +/- 3.07 0.001% * 0.0947% (0.33 0.02 0.02) = 0.000% QG2 VAL 87 - HE21 GLN 16 18.80 +/- 2.06 0.000% * 0.0688% (0.24 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 47 23.50 +/- 4.65 0.000% * 0.1733% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN VAL 47 23.60 +/- 3.75 0.000% * 0.1617% (0.57 0.02 0.02) = 0.000% QG1 VAL 122 - HN VAL 47 43.39 +/-11.90 0.000% * 0.2800% (0.98 0.02 0.02) = 0.000% QG2 VAL 122 - HN VAL 47 43.15 +/-11.99 0.000% * 0.1617% (0.57 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 47 47.93 +/-13.33 0.000% * 0.2478% (0.87 0.02 0.02) = 0.000% QG1 VAL 122 - HE21 GLN 16 39.57 +/- 9.08 0.000% * 0.1111% (0.39 0.02 0.02) = 0.000% QG2 VAL 122 - HE21 GLN 16 39.38 +/- 9.22 0.000% * 0.0642% (0.22 0.02 0.02) = 0.000% QG2 VAL 125 - HE21 GLN 16 44.59 +/-10.93 0.000% * 0.0983% (0.34 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 437 (1.29, 7.32, 122.31 ppm): 14 chemical-shift based assignments, quality = 0.846, support = 3.5, residual support = 19.3: * QG2 THR 46 - HN VAL 47 3.46 +/- 0.61 55.938% * 64.5417% (0.94 3.53 4.90) = 84.923% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 20.599% * 22.1911% (0.29 3.99 101.50) = 10.752% kept HB3 LEU 74 - HE21 GLN 16 4.94 +/- 1.61 18.345% * 9.6429% (0.32 1.57 101.50) = 4.161% kept QB ALA 103 - HE21 GLN 16 6.40 +/- 1.62 4.094% * 1.6668% (0.16 0.53 0.35) = 0.161% HG2 LYS+ 32 - HN VAL 47 11.93 +/- 3.15 0.569% * 0.0963% (0.25 0.02 0.02) = 0.001% HB2 LYS+ 55 - HE21 GLN 16 10.26 +/- 1.90 0.143% * 0.1529% (0.40 0.02 0.02) = 0.001% HB2 LYS+ 55 - HN VAL 47 13.66 +/- 2.80 0.047% * 0.3852% (1.00 0.02 0.02) = 0.000% QB ALA 103 - HN VAL 47 12.30 +/- 2.01 0.081% * 0.1587% (0.41 0.02 0.02) = 0.000% QG2 THR 46 - HE21 GLN 16 11.96 +/- 2.04 0.073% * 0.1450% (0.37 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 47 13.40 +/- 1.63 0.020% * 0.2804% (0.73 0.02 0.02) = 0.000% HB3 LEU 74 - HN VAL 47 14.84 +/- 2.28 0.013% * 0.3092% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 32 - HE21 GLN 16 14.79 +/- 2.84 0.071% * 0.0382% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 81 - HE21 GLN 16 16.79 +/- 1.81 0.007% * 0.1113% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 81 - HN VAL 47 25.49 +/- 3.80 0.000% * 0.2804% (0.73 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 438 (3.08, 7.32, 122.31 ppm): 12 chemical-shift based assignments, quality = 0.47, support = 5.47, residual support = 315.3: O HA VAL 47 - HN VAL 47 2.78 +/- 0.06 72.625% * 33.5954% (0.53 3.29 30.43) = 58.008% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 27.266% * 64.7791% (0.39 8.48 708.91) = 41.992% kept HD3 PRO 52 - HN VAL 47 11.91 +/- 1.18 0.016% * 0.3851% (0.99 0.02 0.14) = 0.000% HA1 GLY 58 - HN VAL 47 11.65 +/- 2.93 0.045% * 0.1359% (0.35 0.02 0.02) = 0.000% HA VAL 47 - HE21 GLN 16 12.36 +/- 2.54 0.027% * 0.0810% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 78 - HE21 GLN 16 15.07 +/- 2.67 0.007% * 0.1119% (0.29 0.02 0.02) = 0.000% HB3 ASP- 25 - HN VAL 47 21.65 +/- 3.56 0.002% * 0.2666% (0.69 0.02 0.02) = 0.000% HB3 HIS+ 8 - HN VAL 47 23.51 +/- 6.22 0.002% * 0.1457% (0.37 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.006% * 0.0539% (0.14 0.02 0.02) = 0.000% HB3 HIS+ 8 - HE21 GLN 16 17.30 +/- 3.17 0.003% * 0.0578% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN VAL 47 23.06 +/- 3.43 0.000% * 0.2818% (0.73 0.02 0.02) = 0.000% HB3 ASP- 25 - HE21 GLN 16 22.25 +/- 3.54 0.000% * 0.1058% (0.27 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 439 (8.48, 8.48, 122.22 ppm): 1 diagonal assignment: HN LYS+ 113 - HN LYS+ 113 (0.33) kept Peak 440 (4.37, 8.48, 122.22 ppm): 16 chemical-shift based assignments, quality = 0.476, support = 0.0198, residual support = 0.0198: HA LYS+ 117 - HN LYS+ 113 13.14 +/- 1.36 57.035% * 8.2088% (0.49 0.02 0.02) = 61.701% kept HA THR 38 - HN LYS+ 113 36.21 +/-12.68 5.302% * 8.8334% (0.53 0.02 0.02) = 6.172% kept HA2 GLY 26 - HN LYS+ 113 31.00 +/-11.38 4.678% * 8.8334% (0.53 0.02 0.02) = 5.446% kept HA ASN 57 - HN LYS+ 113 28.57 +/- 7.59 4.564% * 7.3292% (0.44 0.02 0.02) = 4.409% kept HB3 HIS+ 4 - HN LYS+ 113 29.96 +/-11.08 3.517% * 9.1328% (0.55 0.02 0.02) = 4.232% kept HA HIS+ 3 - HN LYS+ 113 31.17 +/-12.22 4.966% * 5.1821% (0.31 0.02 0.02) = 3.391% kept HA1 GLY 26 - HN LYS+ 113 31.17 +/-11.13 3.974% * 6.2873% (0.38 0.02 0.02) = 3.293% kept HA ALA 37 - HN LYS+ 113 37.22 +/-13.31 2.719% * 7.6453% (0.46 0.02 0.02) = 2.739% kept HA VAL 73 - HN LYS+ 113 25.20 +/- 4.33 2.047% * 9.1531% (0.55 0.02 0.02) = 2.469% kept HA MET 1 - HN LYS+ 113 33.38 +/-12.07 1.835% * 7.3292% (0.44 0.02 0.02) = 1.772% kept HA LYS+ 60 - HN LYS+ 113 32.75 +/- 8.04 1.184% * 8.2088% (0.49 0.02 0.02) = 1.281% kept HA SER 88 - HN LYS+ 113 34.84 +/- 8.12 3.430% * 2.2823% (0.14 0.02 0.02) = 1.032% kept HA TRP 51 - HN LYS+ 113 26.34 +/- 5.08 1.491% * 5.1821% (0.31 0.02 0.02) = 1.018% kept HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 1.728% * 3.1687% (0.19 0.02 0.02) = 0.722% HB THR 61 - HN LYS+ 113 33.09 +/- 7.73 0.714% * 1.8114% (0.11 0.02 0.02) = 0.171% HA VAL 94 - HN LYS+ 113 28.38 +/- 4.81 0.816% * 1.4123% (0.08 0.02 0.02) = 0.152% Distance limit 3.51 A violated in 20 structures by 7.83 A, eliminated. Peak unassigned. Peak 441 (4.78, 8.48, 122.22 ppm): 5 chemical-shift based assignments, quality = 0.52, support = 3.94, residual support = 20.1: O HA LYS+ 113 - HN LYS+ 113 2.73 +/- 0.27 99.626% * 98.3730% (0.52 3.94 20.05) = 99.998% kept HA ASP- 115 - HN LYS+ 113 7.82 +/- 0.86 0.311% * 0.4997% (0.52 0.02 0.02) = 0.002% HA PRO 116 - HN LYS+ 113 9.94 +/- 0.85 0.061% * 0.5271% (0.55 0.02 0.02) = 0.000% HA ASN 15 - HN LYS+ 113 26.54 +/- 7.16 0.001% * 0.5236% (0.54 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 0.000% * 0.0767% (0.08 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 442 (1.76, 8.48, 122.22 ppm): 11 chemical-shift based assignments, quality = 0.247, support = 0.0195, residual support = 0.0195: HG2 LYS+ 108 - HN LYS+ 113 13.12 +/- 3.14 15.290% * 13.4180% (0.42 0.02 0.02) = 38.653% kept HB3 PRO 116 - HN LYS+ 113 9.57 +/- 0.99 29.148% * 5.4191% (0.17 0.02 0.02) = 29.760% kept HD2 LYS+ 110 - HN LYS+ 113 8.70 +/- 1.83 53.196% * 2.7090% (0.08 0.02 0.02) = 27.152% kept HB2 HIS+ 7 - HN LYS+ 113 28.94 +/-11.34 0.347% * 16.9443% (0.53 0.02 0.02) = 1.109% kept HB VAL 94 - HN LYS+ 113 27.03 +/- 5.29 0.333% * 16.6088% (0.52 0.02 0.02) = 1.041% kept HB3 ARG+ 53 - HN LYS+ 113 24.45 +/- 5.54 0.347% * 12.7494% (0.40 0.02 0.02) = 0.832% HG2 PRO 31 - HN LYS+ 113 30.07 +/-10.62 0.812% * 4.8817% (0.15 0.02 0.02) = 0.747% HB2 ARG+ 84 - HN LYS+ 113 28.20 +/- 6.59 0.138% * 17.2099% (0.54 0.02 0.02) = 0.448% HD3 PRO 52 - HN LYS+ 113 25.79 +/- 4.76 0.204% * 3.9100% (0.12 0.02 0.02) = 0.151% HB3 GLU- 50 - HN LYS+ 113 27.92 +/- 6.17 0.124% * 3.0749% (0.10 0.02 0.02) = 0.072% HB3 LYS+ 63 - HN LYS+ 113 34.82 +/- 7.06 0.062% * 3.0749% (0.10 0.02 0.02) = 0.036% Distance limit 4.27 A violated in 20 structures by 3.18 A, eliminated. Peak unassigned. Peak 443 (7.95, 7.96, 122.12 ppm): 2 diagonal assignments: * HN LYS+ 72 - HN LYS+ 72 (0.90) kept HE22 GLN 16 - HE22 GLN 16 (0.45) kept Peak 444 (1.85, 7.96, 122.12 ppm): 20 chemical-shift based assignments, quality = 0.939, support = 3.83, residual support = 66.8: O HB3 LYS+ 72 - HN LYS+ 72 3.26 +/- 0.43 69.322% * 79.0410% (1.00 3.62 19.88) = 93.162% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 22.233% * 18.0287% (0.12 6.79 708.91) = 6.815% kept HB2 PRO 104 - HN LYS+ 72 9.79 +/- 3.60 1.394% * 0.4361% (1.00 0.02 0.02) = 0.010% HB VAL 73 - HN LYS+ 72 6.02 +/- 0.80 3.834% * 0.0765% (0.17 0.02 16.24) = 0.005% HB2 PRO 104 - HE22 GLN 16 10.28 +/- 1.95 0.775% * 0.1982% (0.45 0.02 0.02) = 0.003% HB3 LYS+ 72 - HE22 GLN 16 9.50 +/- 2.07 0.622% * 0.1986% (0.45 0.02 0.02) = 0.002% HD3 PRO 52 - HN LYS+ 72 8.59 +/- 1.04 0.556% * 0.1169% (0.27 0.02 0.02) = 0.001% HB VAL 73 - HE22 GLN 16 8.15 +/- 1.67 1.090% * 0.0348% (0.08 0.02 3.84) = 0.001% HB2 LYS+ 66 - HE22 GLN 16 11.80 +/- 1.72 0.053% * 0.1590% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LYS+ 72 13.14 +/- 1.57 0.023% * 0.3500% (0.80 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN LYS+ 72 14.94 +/- 4.19 0.048% * 0.0973% (0.22 0.02 0.02) = 0.000% HG3 PRO 112 - HN LYS+ 72 25.30 +/- 5.54 0.015% * 0.2827% (0.65 0.02 0.02) = 0.000% HB3 PRO 59 - HN LYS+ 72 18.33 +/- 3.62 0.006% * 0.2827% (0.65 0.02 0.02) = 0.000% HB2 PRO 59 - HN LYS+ 72 18.65 +/- 3.67 0.006% * 0.1959% (0.45 0.02 0.02) = 0.000% HB3 PRO 59 - HE22 GLN 16 17.03 +/- 2.71 0.008% * 0.1285% (0.29 0.02 0.02) = 0.000% HB2 PRO 59 - HE22 GLN 16 17.36 +/- 2.17 0.005% * 0.0890% (0.20 0.02 0.02) = 0.000% HG3 PRO 112 - HE22 GLN 16 23.73 +/- 5.13 0.002% * 0.1285% (0.29 0.02 0.02) = 0.000% HB3 ARG+ 84 - HE22 GLN 16 16.60 +/- 2.14 0.007% * 0.0442% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN LYS+ 72 43.51 +/- 7.88 0.000% * 0.0765% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 120 - HE22 GLN 16 42.33 +/- 9.54 0.000% * 0.0348% (0.08 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 445 (0.67, 7.96, 122.12 ppm): 8 chemical-shift based assignments, quality = 0.301, support = 2.06, residual support = 6.24: QG2 VAL 94 - HE22 GLN 16 4.48 +/- 1.21 63.957% * 35.6630% (0.22 2.45 8.03) = 66.245% kept QG2 VAL 94 - HN LYS+ 72 5.90 +/- 1.74 24.646% * 43.2609% (0.49 1.35 2.98) = 30.966% kept QD1 ILE 19 - HE22 GLN 16 7.52 +/- 1.54 6.958% * 10.8229% (0.19 0.88 0.02) = 2.187% kept HG12 ILE 19 - HE22 GLN 16 8.49 +/- 1.98 2.738% * 7.1778% (0.24 0.46 0.02) = 0.571% QD1 ILE 19 - HN LYS+ 72 11.63 +/- 2.81 0.764% * 0.5401% (0.41 0.02 0.02) = 0.012% HG12 ILE 19 - HN LYS+ 72 13.21 +/- 3.28 0.591% * 0.6912% (0.53 0.02 0.02) = 0.012% QG1 VAL 62 - HE22 GLN 16 12.03 +/- 2.28 0.259% * 0.5762% (0.44 0.02 0.02) = 0.004% QG1 VAL 62 - HN LYS+ 72 13.94 +/- 2.28 0.088% * 1.2679% (0.96 0.02 0.02) = 0.003% Distance limit 4.14 A violated in 4 structures by 0.21 A, kept. Peak 446 (1.49, 7.96, 122.12 ppm): 14 chemical-shift based assignments, quality = 0.486, support = 3.59, residual support = 44.4: * O HB2 LYS+ 72 - HN LYS+ 72 3.04 +/- 0.56 47.440% * 24.0154% (0.45 3.40 19.88) = 50.939% kept HG3 LYS+ 72 - HN LYS+ 72 3.63 +/- 0.77 22.884% * 25.3978% (0.34 4.72 19.88) = 25.986% kept QB ALA 70 - HN LYS+ 72 4.29 +/- 1.03 12.105% * 29.2677% (0.96 1.92 0.31) = 15.841% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 6.712% * 12.1760% (0.10 7.39 101.50) = 3.654% kept HG3 PRO 52 - HE22 GLN 16 5.18 +/- 1.44 9.745% * 8.2003% (0.35 1.50 708.91) = 3.573% kept HG3 PRO 52 - HN LYS+ 72 7.94 +/- 1.68 0.455% * 0.2410% (0.76 0.02 0.02) = 0.005% HB2 LYS+ 72 - HE22 GLN 16 9.89 +/- 1.95 0.239% * 0.0643% (0.20 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 72 7.57 +/- 0.74 0.191% * 0.0726% (0.23 0.02 0.02) = 0.001% QB ALA 70 - HE22 GLN 16 9.99 +/- 2.20 0.078% * 0.1383% (0.44 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 72 10.63 +/- 1.84 0.033% * 0.1414% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 72 - HE22 GLN 16 10.78 +/- 2.45 0.071% * 0.0489% (0.15 0.02 0.02) = 0.000% HB3 LEU 67 - HE22 GLN 16 10.86 +/- 2.04 0.037% * 0.0643% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN LYS+ 72 20.37 +/- 5.11 0.009% * 0.1184% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE22 GLN 16 18.83 +/- 3.14 0.002% * 0.0538% (0.17 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 447 (8.79, 7.96, 122.12 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 0.625, residual support = 0.158: T HN SER 69 - HN LYS+ 72 5.22 +/- 1.27 52.933% * 18.1704% (0.87 10.00 0.10 0.02) = 50.158% kept HN THR 95 - HN LYS+ 72 8.00 +/- 2.96 18.770% * 20.7278% (0.65 1.00 1.45 0.49) = 20.290% kept T HN SER 69 - HE22 GLN 16 7.99 +/- 1.85 7.013% * 50.5285% (0.39 10.00 0.58 0.25) = 18.478% kept HN THR 95 - HE22 GLN 16 6.75 +/- 1.91 20.747% * 10.2328% (0.29 1.00 1.58 0.02) = 11.071% kept HN ASN 57 - HN LYS+ 72 15.23 +/- 3.10 0.142% * 0.1360% (0.31 1.00 0.02 0.02) = 0.001% HN ASN 57 - HE22 GLN 16 13.47 +/- 2.11 0.193% * 0.0618% (0.14 1.00 0.02 0.02) = 0.001% HN LYS+ 32 - HN LYS+ 72 18.58 +/- 4.00 0.108% * 0.0981% (0.22 1.00 0.02 0.02) = 0.001% HN LYS+ 32 - HE22 GLN 16 14.87 +/- 1.44 0.095% * 0.0446% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 2 structures by 0.19 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 448 (4.57, 7.96, 122.12 ppm): 12 chemical-shift based assignments, quality = 0.863, support = 4.43, residual support = 46.7: * O HA LYS+ 72 - HN LYS+ 72 2.93 +/- 0.01 52.153% * 71.2529% (1.00 4.09 19.88) = 84.331% kept HA LEU 17 - HE22 GLN 16 3.16 +/- 0.61 37.247% * 15.0659% (0.14 6.17 71.67) = 12.735% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 10.271% * 12.5867% (0.11 6.79 708.91) = 2.934% kept HA LEU 17 - HN LYS+ 72 9.43 +/- 1.99 0.144% * 0.1075% (0.31 0.02 0.02) = 0.000% HA LYS+ 72 - HE22 GLN 16 9.74 +/- 1.68 0.062% * 0.1583% (0.45 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 72 8.59 +/- 1.04 0.098% * 0.0816% (0.23 0.02 0.02) = 0.000% HA THR 79 - HN LYS+ 72 14.17 +/- 2.54 0.016% * 0.1188% (0.34 0.02 0.02) = 0.000% HA ASP- 25 - HN LYS+ 72 25.83 +/- 5.57 0.002% * 0.1695% (0.49 0.02 0.02) = 0.000% HA LEU 9 - HE22 GLN 16 15.96 +/- 1.92 0.002% * 0.1024% (0.29 0.02 0.02) = 0.000% HA THR 79 - HE22 GLN 16 15.10 +/- 1.90 0.004% * 0.0540% (0.15 0.02 0.02) = 0.000% HA LEU 9 - HN LYS+ 72 20.88 +/- 3.71 0.001% * 0.2253% (0.65 0.02 0.02) = 0.000% HA ASP- 25 - HE22 GLN 16 23.02 +/- 3.47 0.000% * 0.0771% (0.22 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 449 (3.45, 7.96, 122.12 ppm): 20 chemical-shift based assignments, quality = 0.578, support = 4.23, residual support = 210.0: O HA1 GLY 71 - HN LYS+ 72 3.17 +/- 0.44 67.689% * 38.2323% (0.65 3.26 8.37) = 69.325% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 20.341% * 52.8534% (0.43 6.79 708.91) = 28.800% kept HB2 SER 69 - HN LYS+ 72 5.77 +/- 1.91 10.762% * 6.4872% (0.37 0.95 0.02) = 1.870% kept HD3 PRO 52 - HN LYS+ 72 8.59 +/- 1.04 0.269% * 0.3426% (0.94 0.02 0.02) = 0.002% HB2 SER 69 - HE22 GLN 16 9.41 +/- 2.24 0.550% * 0.0618% (0.17 0.02 0.25) = 0.001% HA VAL 80 - HN LYS+ 72 12.90 +/- 2.61 0.030% * 0.3593% (0.99 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 72 19.83 +/- 4.76 0.046% * 0.1490% (0.41 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 72 13.56 +/- 2.75 0.068% * 0.0822% (0.23 0.02 0.02) = 0.000% HA1 GLY 71 - HE22 GLN 16 12.27 +/- 1.72 0.051% * 0.1066% (0.29 0.02 0.02) = 0.000% HA VAL 80 - HE22 GLN 16 13.16 +/- 1.98 0.024% * 0.1633% (0.45 0.02 0.02) = 0.000% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.094% * 0.0374% (0.10 0.02 0.02) = 0.000% HD3 PRO 31 - HN LYS+ 72 18.76 +/- 4.19 0.015% * 0.2199% (0.61 0.02 0.02) = 0.000% HA VAL 62 - HN LYS+ 72 16.58 +/- 2.71 0.008% * 0.2771% (0.76 0.02 0.02) = 0.000% HB THR 79 - HN LYS+ 72 14.61 +/- 2.63 0.014% * 0.1490% (0.41 0.02 0.02) = 0.000% HA VAL 62 - HE22 GLN 16 14.49 +/- 2.19 0.014% * 0.1259% (0.35 0.02 0.02) = 0.000% HD3 PRO 31 - HE22 GLN 16 15.07 +/- 2.39 0.008% * 0.0999% (0.28 0.02 0.02) = 0.000% HB THR 79 - HE22 GLN 16 15.98 +/- 2.20 0.008% * 0.0677% (0.19 0.02 0.02) = 0.000% HB3 PRO 31 - HE22 GLN 16 16.30 +/- 2.20 0.005% * 0.0677% (0.19 0.02 0.02) = 0.000% HA THR 39 - HN LYS+ 72 23.46 +/- 3.94 0.001% * 0.0807% (0.22 0.02 0.02) = 0.000% HA THR 39 - HE22 GLN 16 21.10 +/- 2.71 0.001% * 0.0367% (0.10 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.12, 7.96, 122.12 ppm): 20 chemical-shift based assignments, quality = 0.528, support = 3.85, residual support = 130.0: O HA2 GLY 71 - HN LYS+ 72 3.17 +/- 0.44 67.528% * 47.7261% (0.61 3.26 8.37) = 79.568% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 18.469% * 38.1479% (0.23 6.79 708.91) = 17.395% kept HA ALA 70 - HN LYS+ 72 4.69 +/- 0.81 11.960% * 10.2455% (0.17 2.42 0.31) = 3.025% kept HA ARG+ 53 - HE22 GLN 16 7.43 +/- 1.08 0.973% * 0.2174% (0.45 0.02 0.02) = 0.005% HD3 PRO 52 - HN LYS+ 72 8.59 +/- 1.04 0.516% * 0.2473% (0.51 0.02 0.02) = 0.003% HA ARG+ 53 - HN LYS+ 72 11.43 +/- 2.29 0.135% * 0.4784% (0.99 0.02 0.02) = 0.002% HA VAL 105 - HN LYS+ 72 12.53 +/- 3.11 0.076% * 0.2350% (0.49 0.02 0.02) = 0.000% HB THR 106 - HN LYS+ 72 14.51 +/- 3.26 0.031% * 0.4566% (0.94 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 72 15.62 +/- 4.12 0.024% * 0.3689% (0.76 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.043% * 0.1243% (0.26 0.02 0.02) = 0.000% HA2 GLY 71 - HE22 GLN 16 12.03 +/- 1.66 0.032% * 0.1331% (0.28 0.02 0.02) = 0.000% HB THR 106 - HE22 GLN 16 13.95 +/- 2.28 0.020% * 0.2075% (0.43 0.02 0.02) = 0.000% HA THR 46 - HE22 GLN 16 12.88 +/- 2.12 0.025% * 0.1677% (0.35 0.02 0.02) = 0.000% HA VAL 105 - HE22 GLN 16 12.33 +/- 2.22 0.036% * 0.1068% (0.22 0.02 0.02) = 0.000% HA ALA 70 - HE22 GLN 16 11.43 +/- 2.30 0.098% * 0.0384% (0.08 0.02 0.02) = 0.000% HD2 PRO 59 - HN LYS+ 72 16.41 +/- 2.95 0.008% * 0.3865% (0.80 0.02 0.02) = 0.000% HB2 SER 88 - HN LYS+ 72 17.44 +/- 4.17 0.012% * 0.1812% (0.37 0.02 0.02) = 0.000% HD2 PRO 59 - HE22 GLN 16 14.94 +/- 1.45 0.007% * 0.1757% (0.36 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 72 17.22 +/- 2.71 0.004% * 0.2734% (0.57 0.02 0.02) = 0.000% HB2 SER 88 - HE22 GLN 16 20.62 +/- 2.92 0.002% * 0.0823% (0.17 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.38, 8.39, 122.01 ppm): 13 chemical-shift based assignments, quality = 0.111, support = 0.0198, residual support = 0.0198: HA VAL 73 - HN GLU- 109 17.56 +/- 3.84 19.930% * 11.7655% (0.14 0.02 0.02) = 30.044% kept HB3 HIS+ 4 - HN GLU- 109 25.23 +/-10.96 20.852% * 6.7357% (0.08 0.02 0.02) = 17.996% kept HA TRP 51 - HN GLU- 109 19.48 +/- 3.15 7.177% * 11.8709% (0.14 0.02 0.02) = 10.916% kept HA SER 88 - HN GLU- 109 27.97 +/- 7.65 8.863% * 9.5266% (0.12 0.02 0.02) = 10.818% kept HA ASN 57 - HN GLU- 109 23.26 +/- 5.68 6.327% * 11.2544% (0.14 0.02 0.02) = 9.123% kept HA2 GLY 26 - HN GLU- 109 26.56 +/- 9.25 9.629% * 5.3339% (0.06 0.02 0.02) = 6.581% kept HD3 PRO 52 - HN GLU- 109 18.83 +/- 2.64 8.779% * 4.0094% (0.05 0.02 0.02) = 4.510% kept HA MET 1 - HN GLU- 109 28.68 +/-11.66 6.647% * 2.9666% (0.04 0.02 0.02) = 2.526% kept HA LYS+ 60 - HN GLU- 109 27.50 +/- 6.21 1.783% * 10.3201% (0.12 0.02 0.02) = 2.357% kept HA LYS+ 117 - HN GLU- 109 23.16 +/- 1.84 3.002% * 4.0583% (0.05 0.02 0.02) = 1.561% kept HA1 GLY 26 - HN GLU- 109 26.71 +/- 9.00 5.351% * 2.0836% (0.03 0.02 0.02) = 1.428% kept HA ALA 37 - HN GLU- 109 33.22 +/- 8.75 0.845% * 10.9826% (0.13 0.02 0.02) = 1.189% kept HA THR 38 - HN GLU- 109 31.95 +/- 8.44 0.815% * 9.0923% (0.11 0.02 0.02) = 0.950% Distance limit 4.76 A violated in 20 structures by 6.37 A, eliminated. Peak unassigned. Peak 452 (1.81, 8.39, 122.01 ppm): 20 chemical-shift based assignments, quality = 0.129, support = 2.95, residual support = 20.2: * O HB2 GLU- 109 - HN GLU- 109 2.96 +/- 0.57 62.607% * 62.5086% (0.14 2.98 23.68) = 75.924% kept HB3 LYS+ 108 - HN GLU- 109 3.55 +/- 0.79 36.643% * 33.8629% (0.08 2.85 9.12) = 24.073% kept HB3 LYS+ 111 - HN GLU- 109 8.27 +/- 1.54 0.287% * 0.3043% (0.10 0.02 0.02) = 0.002% HD2 LYS+ 110 - HN GLU- 109 7.75 +/- 0.91 0.304% * 0.1573% (0.05 0.02 8.76) = 0.001% HG3 PRO 112 - HN GLU- 109 9.86 +/- 1.62 0.065% * 0.1045% (0.04 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 109 17.37 +/- 4.62 0.015% * 0.3203% (0.11 0.02 0.02) = 0.000% HG2 PRO 31 - HN GLU- 109 25.38 +/- 8.73 0.042% * 0.0933% (0.03 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN GLU- 109 24.39 +/-11.34 0.011% * 0.2040% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN GLU- 109 27.75 +/- 6.55 0.005% * 0.3043% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN GLU- 109 13.87 +/- 1.40 0.006% * 0.2205% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN GLU- 109 18.53 +/- 3.41 0.002% * 0.4108% (0.14 0.02 0.02) = 0.000% HB3 PRO 59 - HN GLU- 109 25.33 +/- 6.19 0.005% * 0.1045% (0.04 0.02 0.02) = 0.000% HB2 PRO 59 - HN GLU- 109 26.14 +/- 6.00 0.002% * 0.1723% (0.06 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 109 18.83 +/- 2.64 0.002% * 0.1036% (0.04 0.02 0.02) = 0.000% HB3 PRO 116 - HN GLU- 109 19.13 +/- 1.99 0.001% * 0.0829% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 109 23.32 +/- 4.88 0.001% * 0.0647% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN GLU- 109 25.06 +/- 1.81 0.000% * 0.3635% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 109 23.17 +/- 1.78 0.000% * 0.2205% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 109 23.81 +/- 1.80 0.000% * 0.2542% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN GLU- 109 28.95 +/- 5.44 0.000% * 0.1430% (0.05 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 453 (8.86, 8.87, 121.88 ppm): 1 diagonal assignment: * HN ILE 68 - HN ILE 68 (0.87) kept Peak 454 (5.55, 8.87, 121.88 ppm): 1 chemical-shift based assignment, quality = 0.999, support = 4.47, residual support = 35.6: * O HA LEU 67 - HN ILE 68 2.31 +/- 0.15 100.000% *100.0000% (1.00 4.47 35.60) = 100.000% kept Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 455 (0.90, 8.87, 121.88 ppm): 17 chemical-shift based assignments, quality = 0.929, support = 4.1, residual support = 34.2: QD1 LEU 67 - HN ILE 68 3.76 +/- 1.05 65.327% * 45.8874% (0.94 3.87 35.60) = 68.663% kept * HG13 ILE 68 - HN ILE 68 4.65 +/- 0.25 26.398% * 51.7877% (0.90 4.61 31.26) = 31.314% kept QG2 VAL 73 - HN ILE 68 8.87 +/- 2.28 4.407% * 0.0855% (0.34 0.02 0.02) = 0.009% QG2 VAL 47 - HN ILE 68 9.81 +/- 2.69 1.758% * 0.1318% (0.53 0.02 0.02) = 0.005% QG1 VAL 47 - HN ILE 68 9.65 +/- 2.20 0.687% * 0.2456% (0.98 0.02 0.02) = 0.004% HG LEU 74 - HN ILE 68 8.22 +/- 0.60 0.957% * 0.1390% (0.55 0.02 9.71) = 0.003% QG2 VAL 105 - HN ILE 68 14.39 +/- 2.76 0.208% * 0.2484% (0.99 0.02 0.02) = 0.001% QG2 VAL 87 - HN ILE 68 18.68 +/- 3.23 0.063% * 0.2313% (0.92 0.02 0.02) = 0.000% QG1 VAL 80 - HN ILE 68 15.81 +/- 3.03 0.053% * 0.2174% (0.87 0.02 0.02) = 0.000% QG2 VAL 99 - HN ILE 68 13.49 +/- 1.85 0.081% * 0.0773% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ILE 68 17.66 +/- 2.99 0.019% * 0.2247% (0.90 0.02 0.02) = 0.000% QG1 VAL 40 - HN ILE 68 15.88 +/- 3.09 0.023% * 0.1220% (0.49 0.02 0.02) = 0.000% QD1 ILE 100 - HN ILE 68 16.31 +/- 1.28 0.017% * 0.1401% (0.56 0.02 0.02) = 0.000% QG1 VAL 122 - HN ILE 68 42.69 +/- 9.54 0.000% * 0.1820% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN ILE 68 46.82 +/-11.24 0.000% * 0.0855% (0.34 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 68 47.39 +/-11.52 0.000% * 0.1318% (0.53 0.02 0.02) = 0.000% QG2 VAL 122 - HN ILE 68 42.44 +/- 9.69 0.000% * 0.0625% (0.25 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 456 (0.70, 8.87, 121.88 ppm): 11 chemical-shift based assignments, quality = 0.99, support = 2.66, residual support = 34.6: * HG LEU 67 - HN ILE 68 4.41 +/- 0.75 57.944% * 88.9921% (1.00 2.72 35.60) = 97.321% kept QG2 ILE 48 - HN ILE 68 6.58 +/- 1.89 17.792% * 7.4231% (0.73 0.31 0.02) = 2.493% kept QG2 VAL 94 - HN ILE 68 6.78 +/- 1.72 16.644% * 0.4227% (0.65 0.02 0.02) = 0.133% QD1 ILE 19 - HN ILE 68 11.16 +/- 3.23 3.500% * 0.4745% (0.73 0.02 0.02) = 0.031% QG2 ILE 101 - HN ILE 68 10.22 +/- 1.07 0.572% * 0.5458% (0.83 0.02 0.02) = 0.006% HG2 PRO 59 - HN ILE 68 12.42 +/- 3.22 0.460% * 0.6520% (1.00 0.02 0.02) = 0.006% HG12 ILE 19 - HN ILE 68 12.62 +/- 3.57 0.724% * 0.3963% (0.61 0.02 0.02) = 0.005% QG1 VAL 62 - HN ILE 68 8.61 +/- 1.90 2.216% * 0.1144% (0.17 0.02 0.02) = 0.005% QG2 VAL 40 - HN ILE 68 15.96 +/- 3.52 0.132% * 0.1817% (0.28 0.02 0.02) = 0.000% HB2 LEU 9 - HN ILE 68 21.92 +/- 5.26 0.015% * 0.6520% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN ILE 68 46.29 +/-10.69 0.001% * 0.1455% (0.22 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 1 structures by 0.09 A, kept. Peak 457 (1.63, 8.87, 121.88 ppm): 13 chemical-shift based assignments, quality = 0.999, support = 3.87, residual support = 35.6: * HB2 LEU 67 - HN ILE 68 4.09 +/- 0.23 95.549% * 96.4315% (1.00 3.87 35.60) = 99.994% kept HD3 PRO 52 - HN ILE 68 7.41 +/- 0.56 2.994% * 0.0820% (0.16 0.02 39.80) = 0.003% HB3 LEU 17 - HN ILE 68 10.16 +/- 2.16 0.790% * 0.1699% (0.34 0.02 0.64) = 0.001% HG12 ILE 101 - HN ILE 68 12.66 +/- 1.45 0.134% * 0.4982% (1.00 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN ILE 68 16.04 +/- 4.57 0.355% * 0.1242% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN ILE 68 18.06 +/- 3.32 0.028% * 0.4322% (0.87 0.02 0.02) = 0.000% HB3 MET 97 - HN ILE 68 14.61 +/- 2.46 0.098% * 0.1242% (0.25 0.02 0.02) = 0.000% HB ILE 100 - HN ILE 68 18.66 +/- 1.31 0.012% * 0.4971% (1.00 0.02 0.02) = 0.000% HG LEU 23 - HN ILE 68 22.49 +/- 4.25 0.009% * 0.4938% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN ILE 68 25.91 +/- 4.94 0.011% * 0.2425% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN ILE 68 26.14 +/- 4.78 0.009% * 0.2621% (0.53 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN ILE 68 20.75 +/- 3.90 0.011% * 0.1538% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN ILE 68 46.63 +/-10.87 0.001% * 0.4884% (0.98 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.04 A, kept. Peak 458 (1.38, 8.87, 121.88 ppm): 12 chemical-shift based assignments, quality = 0.471, support = 0.0198, residual support = 4.73: HG LEU 74 - HN ILE 68 8.22 +/- 0.60 42.284% * 7.4306% (0.47 0.02 9.71) = 48.624% kept QB ALA 91 - HN ILE 68 9.56 +/- 3.03 29.602% * 5.3911% (0.34 0.02 0.02) = 24.698% kept HD3 LYS+ 20 - HN ILE 68 15.33 +/- 4.18 2.746% * 12.0783% (0.76 0.02 0.02) = 5.132% kept HB2 LYS+ 20 - HN ILE 68 14.81 +/- 3.70 1.928% * 15.4916% (0.98 0.02 0.02) = 4.622% kept HG13 ILE 19 - HN ILE 68 13.16 +/- 3.91 10.343% * 2.7679% (0.17 0.02 0.02) = 4.430% kept QB ALA 42 - HN ILE 68 13.07 +/- 3.58 6.171% * 4.3943% (0.28 0.02 0.02) = 4.196% kept HB3 LYS+ 20 - HN ILE 68 14.91 +/- 3.76 1.842% * 12.0783% (0.76 0.02 0.02) = 3.444% kept QG2 THR 39 - HN ILE 68 15.83 +/- 3.26 1.177% * 14.9505% (0.94 0.02 0.02) = 2.722% kept QB ALA 37 - HN ILE 68 17.35 +/- 5.30 2.236% * 3.5186% (0.22 0.02 0.02) = 1.218% kept QG2 THR 38 - HN ILE 68 16.08 +/- 4.11 1.508% * 3.5186% (0.22 0.02 0.02) = 0.821% HG3 ARG+ 22 - HN ILE 68 21.59 +/- 4.17 0.156% * 3.1277% (0.20 0.02 0.02) = 0.076% HB2 LYS+ 120 - HN ILE 68 45.35 +/-10.36 0.007% * 15.2525% (0.96 0.02 0.02) = 0.017% Distance limit 4.65 A violated in 17 structures by 2.14 A, eliminated. Peak unassigned. Peak 459 (1.19, 8.87, 121.88 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 4.6, residual support = 31.3: * O HB ILE 68 - HN ILE 68 3.29 +/- 0.37 96.660% * 98.6629% (1.00 4.60 31.26) = 99.990% kept HB3 LYS+ 66 - HN ILE 68 6.61 +/- 0.77 2.540% * 0.2774% (0.65 0.02 0.45) = 0.007% HG LEU 74 - HN ILE 68 8.22 +/- 0.60 0.421% * 0.4105% (0.96 0.02 9.71) = 0.002% HB2 LEU 74 - HN ILE 68 10.16 +/- 1.39 0.201% * 0.2601% (0.61 0.02 9.71) = 0.001% QG2 THR 106 - HN ILE 68 15.68 +/- 3.15 0.082% * 0.2087% (0.49 0.02 0.02) = 0.000% HG3 PRO 59 - HN ILE 68 12.28 +/- 3.15 0.095% * 0.0849% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ILE 68 28.82 +/- 4.30 0.001% * 0.0955% (0.22 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 460 (9.46, 8.87, 121.88 ppm): 2 chemical-shift based assignments, quality = 0.35, support = 0.02, residual support = 0.02: HN ALA 70 - HN ILE 68 5.57 +/- 0.62 99.511% * 1.5497% (0.15 1.00 0.02 0.02) = 76.195% kept T HN HIS+ 98 - HN ILE 68 16.06 +/- 2.22 0.489% * 98.4503% (0.98 10.00 0.02 0.02) = 23.805% kept Distance limit 4.82 A violated in 10 structures by 0.74 A, eliminated. Peak unassigned. Peak 462 (8.26, 8.28, 122.04 ppm): 1 diagonal assignment: HN ASP- 115 - HN ASP- 115 (0.38) kept Peak 463 (8.25, 8.26, 122.13 ppm): 1 diagonal assignment: * HN ASP- 115 - HN ASP- 115 (0.85) kept Peak 464 (3.90, 8.26, 122.13 ppm): 12 chemical-shift based assignments, quality = 0.516, support = 2.51, residual support = 2.63: HD2 PRO 116 - HN ASP- 115 3.12 +/- 0.59 99.995% * 92.4660% (0.52 2.51 2.63) = 100.000% kept HA LYS+ 44 - HN ASP- 115 37.21 +/- 8.88 0.001% * 1.1150% (0.78 0.02 0.02) = 0.000% HB2 SER 77 - HN ASP- 115 28.73 +/- 6.58 0.001% * 1.1228% (0.78 0.02 0.02) = 0.000% HA THR 96 - HN ASP- 115 32.21 +/- 6.01 0.000% * 1.0182% (0.71 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 115 30.53 +/- 5.31 0.000% * 0.9500% (0.66 0.02 0.02) = 0.000% HA VAL 125 - HN ASP- 115 30.98 +/- 4.33 0.001% * 0.6287% (0.44 0.02 0.02) = 0.000% HB3 SER 77 - HN ASP- 115 28.79 +/- 6.11 0.000% * 0.5457% (0.38 0.02 0.02) = 0.000% HD2 PRO 86 - HN ASP- 115 36.19 +/- 7.95 0.000% * 0.8505% (0.59 0.02 0.02) = 0.000% HB THR 96 - HN ASP- 115 31.81 +/- 5.81 0.000% * 0.3122% (0.22 0.02 0.02) = 0.000% HA ILE 48 - HN ASP- 115 34.17 +/- 6.92 0.000% * 0.4331% (0.30 0.02 0.02) = 0.000% HA LEU 74 - HN ASP- 115 29.27 +/- 4.49 0.000% * 0.2456% (0.17 0.02 0.02) = 0.000% HB2 SER 85 - HN ASP- 115 35.60 +/- 7.83 0.000% * 0.3122% (0.22 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 465 (4.78, 8.26, 122.13 ppm): 8 chemical-shift based assignments, quality = 0.978, support = 2.24, residual support = 7.6: * O HA ASP- 115 - HN ASP- 115 2.73 +/- 0.29 92.118% * 53.4970% (0.98 2.25 7.86) = 95.055% kept HA PRO 116 - HN ASP- 115 4.60 +/- 0.36 5.640% * 45.3030% (0.95 1.97 2.63) = 4.928% kept HA LYS+ 113 - HN ASP- 115 5.63 +/- 0.96 2.188% * 0.3808% (0.78 0.02 0.02) = 0.016% HA MET 118 - HN ASP- 115 10.35 +/- 1.24 0.053% * 0.0833% (0.17 0.02 0.02) = 0.000% HA ASN 15 - HN ASP- 115 31.07 +/- 7.57 0.000% * 0.4661% (0.96 0.02 0.02) = 0.000% HA VAL 40 - HN ASP- 115 40.17 +/-11.43 0.001% * 0.1059% (0.22 0.02 0.02) = 0.000% HA HIS+ 5 - HN ASP- 115 34.94 +/-12.28 0.000% * 0.0941% (0.19 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 115 30.53 +/- 5.31 0.000% * 0.0699% (0.14 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 466 (2.72, 8.26, 122.13 ppm): 7 chemical-shift based assignments, quality = 0.595, support = 1.82, residual support = 7.86: O HB3 ASP- 115 - HN ASP- 115 3.48 +/- 0.40 99.989% * 93.2776% (0.59 1.82 7.86) = 100.000% kept HE3 LYS+ 120 - HN ASP- 115 19.63 +/- 1.91 0.006% * 0.9587% (0.55 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 115 33.00 +/- 8.06 0.001% * 1.6445% (0.95 0.02 0.02) = 0.000% HE3 LYS+ 20 - HN ASP- 115 31.32 +/- 8.87 0.003% * 0.3770% (0.22 0.02 0.02) = 0.000% HB3 HIS+ 6 - HN ASP- 115 35.64 +/-12.43 0.001% * 1.6019% (0.93 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 115 30.53 +/- 5.31 0.001% * 1.4442% (0.84 0.02 0.02) = 0.000% HB3 PHE 21 - HN ASP- 115 34.39 +/-10.04 0.001% * 0.6962% (0.40 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.78, 8.48, 121.74 ppm): 6 chemical-shift based assignments, quality = 0.506, support = 0.02, residual support = 0.02: HA ASN 15 - HN HIS+ 4 20.45 +/- 3.77 44.565% * 23.9457% (0.54 0.02 0.02) = 60.633% kept HA LYS+ 113 - HN HIS+ 4 31.49 +/-11.76 16.636% * 22.1538% (0.50 0.02 0.02) = 20.941% kept HA PRO 116 - HN HIS+ 4 36.95 +/-12.80 4.931% * 23.9989% (0.54 0.02 0.02) = 6.724% kept HA ASP- 115 - HN HIS+ 4 35.76 +/-12.00 4.610% * 23.1606% (0.52 0.02 0.02) = 6.066% kept HD3 PRO 52 - HN HIS+ 4 24.31 +/- 3.32 16.966% * 3.4930% (0.08 0.02 0.02) = 3.367% kept HA VAL 40 - HN HIS+ 4 31.84 +/- 8.82 12.293% * 3.2479% (0.07 0.02 0.02) = 2.269% kept Distance limit 4.85 A violated in 20 structures by 12.07 A, eliminated. Peak unassigned. Peak 468 (0.94, 8.48, 121.74 ppm): 11 chemical-shift based assignments, quality = 0.429, support = 0.02, residual support = 0.02: QG1 VAL 105 - HN HIS+ 4 21.74 +/- 6.10 14.625% * 11.2055% (0.51 0.02 0.02) = 19.651% kept QG2 VAL 99 - HN HIS+ 4 18.31 +/- 5.77 28.529% * 5.3108% (0.24 0.02 0.02) = 18.168% kept QD1 LEU 17 - HN HIS+ 4 19.35 +/- 3.15 12.483% * 10.9349% (0.50 0.02 0.02) = 16.368% kept QG2 ILE 29 - HN HIS+ 4 21.94 +/- 5.16 10.408% * 10.9349% (0.50 0.02 0.02) = 13.647% kept HG12 ILE 29 - HN HIS+ 4 26.37 +/- 7.03 4.987% * 11.6111% (0.53 0.02 0.02) = 6.943% kept QG2 VAL 73 - HN HIS+ 4 20.27 +/- 4.46 11.602% * 4.8699% (0.22 0.02 0.02) = 6.775% kept QG2 VAL 62 - HN HIS+ 4 25.45 +/- 3.73 4.406% * 11.4318% (0.52 0.02 0.02) = 6.040% kept HG12 ILE 68 - HN HIS+ 4 25.86 +/- 4.23 3.459% * 10.9349% (0.50 0.02 0.02) = 4.536% kept HG LEU 74 - HN HIS+ 4 24.30 +/- 3.64 3.271% * 8.0022% (0.37 0.02 0.02) = 3.138% kept HD3 LYS+ 120 - HN HIS+ 4 46.98 +/-16.72 4.408% * 4.8699% (0.22 0.02 0.02) = 2.574% kept HG3 LYS+ 63 - HN HIS+ 4 32.49 +/- 5.10 1.820% * 9.8943% (0.45 0.02 0.02) = 2.160% kept Distance limit 5.50 A violated in 20 structures by 7.53 A, eliminated. Peak unassigned. Peak 469 (8.24, 8.26, 121.80 ppm): 2 diagonal assignments: HN ASP- 115 - HN ASP- 115 (0.17) kept HN VAL 94 - HN VAL 94 (0.01) kept Peak 470 (4.79, 8.26, 121.80 ppm): 12 chemical-shift based assignments, quality = 0.149, support = 2.23, residual support = 7.52: O HA ASP- 115 - HN ASP- 115 2.73 +/- 0.29 88.542% * 45.3344% (0.15 2.25 7.86) = 93.479% kept HA PRO 116 - HN ASP- 115 4.60 +/- 0.36 5.354% * 50.1231% (0.18 1.97 2.63) = 6.250% kept HD3 PRO 52 - HN VAL 94 5.54 +/- 1.30 3.974% * 2.5947% (0.01 2.69 43.15) = 0.240% HA LYS+ 113 - HN ASP- 115 5.63 +/- 0.96 2.061% * 0.6285% (0.23 0.02 0.02) = 0.030% HA ASN 15 - HN VAL 94 11.44 +/- 2.68 0.064% * 0.0987% (0.04 0.02 0.02) = 0.000% HA GLU- 107 - HN ASP- 115 20.03 +/- 3.38 0.001% * 0.2731% (0.10 0.02 0.02) = 0.000% HA GLU- 107 - HN VAL 94 17.85 +/- 2.48 0.002% * 0.0559% (0.02 0.02 0.02) = 0.000% HA ASN 15 - HN ASP- 115 31.07 +/- 7.57 0.000% * 0.4824% (0.18 0.02 0.02) = 0.000% HA LYS+ 113 - HN VAL 94 28.59 +/- 5.31 0.000% * 0.1286% (0.05 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 115 30.53 +/- 5.31 0.000% * 0.0942% (0.03 0.02 0.02) = 0.000% HA PRO 116 - HN VAL 94 34.42 +/- 6.40 0.000% * 0.1039% (0.04 0.02 0.02) = 0.000% HA ASP- 115 - HN VAL 94 33.45 +/- 5.21 0.000% * 0.0825% (0.03 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 471 (2.84, 8.51, 121.79 ppm): 5 chemical-shift based assignments, quality = 0.95, support = 1.97, residual support = 7.6: * HB3 HIS+ 3 - HN HIS+ 4 3.46 +/- 0.76 99.887% * 97.3454% (0.95 1.97 7.60) = 100.000% kept HE3 LYS+ 111 - HN HIS+ 4 29.37 +/-11.67 0.110% * 0.1951% (0.19 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 4 24.31 +/- 3.32 0.002% * 0.9034% (0.87 0.02 0.02) = 0.000% HA1 GLY 58 - HN HIS+ 4 30.32 +/- 3.67 0.001% * 0.8025% (0.77 0.02 0.02) = 0.000% HB3 ASN 119 - HN HIS+ 4 43.48 +/-15.01 0.000% * 0.7536% (0.73 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 472 (4.36, 8.51, 121.79 ppm): 15 chemical-shift based assignments, quality = 0.843, support = 2.31, residual support = 6.03: * O HA HIS+ 3 - HN HIS+ 4 2.92 +/- 0.60 55.220% * 61.8710% (0.85 2.67 7.60) = 69.463% kept O HB3 HIS+ 4 - HN HIS+ 4 3.02 +/- 0.46 44.580% * 33.6897% (0.82 1.50 2.45) = 30.535% kept HA MET 1 - HN HIS+ 4 7.75 +/- 1.16 0.197% * 0.5161% (0.95 0.02 0.02) = 0.002% HA VAL 73 - HN HIS+ 4 24.61 +/- 4.65 0.000% * 0.5151% (0.95 0.02 0.02) = 0.000% HA1 GLY 26 - HN HIS+ 4 28.56 +/- 7.28 0.000% * 0.4991% (0.92 0.02 0.02) = 0.000% HA2 GLY 26 - HN HIS+ 4 28.58 +/- 7.38 0.000% * 0.4893% (0.90 0.02 0.02) = 0.000% HA ALA 37 - HN HIS+ 4 34.05 +/- 8.97 0.001% * 0.2518% (0.46 0.02 0.02) = 0.000% HA THR 38 - HN HIS+ 4 32.96 +/- 8.82 0.000% * 0.3553% (0.65 0.02 0.02) = 0.000% HA VAL 94 - HN HIS+ 4 24.58 +/- 4.69 0.000% * 0.2126% (0.39 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 4 24.31 +/- 3.32 0.000% * 0.1819% (0.33 0.02 0.02) = 0.000% HA LYS+ 117 - HN HIS+ 4 39.47 +/-13.57 0.000% * 0.5126% (0.94 0.02 0.02) = 0.000% HA TRP 51 - HN HIS+ 4 24.54 +/- 3.70 0.000% * 0.1290% (0.24 0.02 0.02) = 0.000% HA LYS+ 60 - HN HIS+ 4 32.98 +/- 5.64 0.000% * 0.2928% (0.54 0.02 0.02) = 0.000% HB THR 61 - HN HIS+ 4 32.30 +/- 5.23 0.000% * 0.2518% (0.46 0.02 0.02) = 0.000% HA ASN 57 - HN HIS+ 4 31.50 +/- 3.91 0.000% * 0.2319% (0.43 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 473 (4.47, 8.51, 121.79 ppm): 11 chemical-shift based assignments, quality = 0.796, support = 0.02, residual support = 0.02: HA ILE 100 - HN HIS+ 4 22.16 +/- 6.99 13.942% * 12.3882% (0.92 0.02 0.02) = 18.002% kept HA LYS+ 32 - HN HIS+ 4 27.29 +/- 7.15 12.639% * 12.8366% (0.95 0.02 0.02) = 16.910% kept HA VAL 99 - HN HIS+ 4 21.69 +/- 7.09 17.615% * 8.3040% (0.61 0.02 0.02) = 15.246% kept HA ILE 101 - HN HIS+ 4 23.05 +/- 6.20 10.006% * 12.1429% (0.90 0.02 0.02) = 12.664% kept HA GLU- 50 - HN HIS+ 4 25.21 +/- 4.94 10.978% * 10.2787% (0.76 0.02 0.02) = 11.761% kept HA ALA 103 - HN HIS+ 4 25.55 +/- 5.07 5.123% * 12.8081% (0.95 0.02 0.02) = 6.839% kept HA PRO 86 - HN HIS+ 4 31.48 +/- 7.94 4.577% * 12.7230% (0.94 0.02 0.02) = 6.070% kept HA VAL 73 - HN HIS+ 4 24.61 +/- 4.65 6.693% * 7.9020% (0.58 0.02 0.02) = 5.512% kept HA ASN 76 - HN HIS+ 4 25.75 +/- 6.40 6.988% * 4.3787% (0.32 0.02 0.02) = 3.189% kept HD3 PRO 52 - HN HIS+ 4 24.31 +/- 3.32 6.438% * 3.6976% (0.27 0.02 0.02) = 2.481% kept HA CYS 123 - HN HIS+ 4 51.46 +/-18.41 5.001% * 2.5403% (0.19 0.02 0.02) = 1.324% kept Distance limit 4.32 A violated in 20 structures by 10.15 A, eliminated. Peak unassigned. Peak 474 (2.34, 8.51, 121.79 ppm): 8 chemical-shift based assignments, quality = 0.95, support = 1.97, residual support = 7.6: * HB2 HIS+ 3 - HN HIS+ 4 3.80 +/- 0.77 99.963% * 96.0987% (0.95 1.97 7.60) = 100.000% kept HG3 GLU- 50 - HN HIS+ 4 25.13 +/- 5.49 0.014% * 0.8986% (0.88 0.02 0.02) = 0.000% HB2 TYR 83 - HN HIS+ 4 27.18 +/- 7.18 0.007% * 0.7069% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 4 24.31 +/- 3.32 0.004% * 0.5760% (0.56 0.02 0.02) = 0.000% HG2 GLU- 18 - HN HIS+ 4 23.73 +/- 5.50 0.008% * 0.2427% (0.24 0.02 0.02) = 0.000% HA1 GLY 58 - HN HIS+ 4 30.32 +/- 3.67 0.001% * 0.5775% (0.56 0.02 0.02) = 0.000% HB3 PRO 86 - HN HIS+ 4 32.47 +/- 7.95 0.002% * 0.1926% (0.19 0.02 0.02) = 0.000% HB2 CYS 121 - HN HIS+ 4 47.60 +/-16.43 0.000% * 0.7069% (0.69 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 475 (4.79, 8.51, 121.79 ppm): 6 chemical-shift based assignments, quality = 0.815, support = 0.02, residual support = 0.02: HA ASN 15 - HN HIS+ 4 20.45 +/- 3.77 41.850% * 23.0067% (0.90 0.02 0.02) = 63.424% kept HA LYS+ 113 - HN HIS+ 4 31.49 +/-11.76 8.456% * 24.1058% (0.94 0.02 0.02) = 13.428% kept HA GLU- 107 - HN HIS+ 4 25.78 +/- 9.52 24.880% * 4.8131% (0.19 0.02 0.02) = 7.888% kept HA PRO 116 - HN HIS+ 4 36.95 +/-12.80 4.095% * 23.4715% (0.92 0.02 0.02) = 6.331% kept HA ASP- 115 - HN HIS+ 4 35.76 +/-12.00 3.576% * 21.0968% (0.82 0.02 0.02) = 4.969% kept HD3 PRO 52 - HN HIS+ 4 24.31 +/- 3.32 17.143% * 3.5060% (0.14 0.02 0.02) = 3.959% kept Distance limit 5.24 A violated in 20 structures by 11.04 A, eliminated. Peak unassigned. Peak 476 (2.06, 8.51, 121.79 ppm): 14 chemical-shift based assignments, quality = 0.443, support = 0.0197, residual support = 0.0197: HB3 GLU- 10 - HN HIS+ 4 11.89 +/- 3.36 59.557% * 7.9299% (0.46 0.02 0.02) = 67.803% kept HD3 LYS+ 110 - HN HIS+ 4 27.29 +/-12.96 8.079% * 6.1143% (0.36 0.02 0.02) = 7.092% kept HB2 LYS+ 110 - HN HIS+ 4 26.28 +/-12.31 9.108% * 5.0283% (0.29 0.02 0.02) = 6.575% kept HB3 GLU- 75 - HN HIS+ 4 24.55 +/- 6.02 1.546% * 14.2183% (0.83 0.02 0.02) = 3.156% kept HG3 ARG+ 53 - HN HIS+ 4 24.90 +/- 3.96 1.355% * 16.1472% (0.94 0.02 0.02) = 3.142% kept HB2 LEU 43 - HN HIS+ 4 29.70 +/- 8.51 4.683% * 4.5296% (0.26 0.02 0.02) = 3.045% kept HB VAL 125 - HN HIS+ 4 55.49 +/-21.24 4.762% * 4.0623% (0.24 0.02 0.02) = 2.777% kept HB3 LYS+ 110 - HN HIS+ 4 26.66 +/-12.33 6.663% * 2.5137% (0.15 0.02 0.02) = 2.404% kept HB2 GLU- 45 - HN HIS+ 4 29.27 +/- 6.28 1.173% * 8.5713% (0.50 0.02 0.02) = 1.443% kept HD3 PRO 52 - HN HIS+ 4 24.31 +/- 3.32 1.104% * 6.4411% (0.38 0.02 0.02) = 1.021% kept HB3 LYS+ 120 - HN HIS+ 4 46.13 +/-15.76 0.292% * 12.4504% (0.73 0.02 0.02) = 0.521% HG3 PRO 86 - HN HIS+ 4 32.62 +/- 7.77 0.675% * 5.0283% (0.29 0.02 0.02) = 0.487% HB VAL 62 - HN HIS+ 4 30.10 +/- 4.40 0.607% * 4.5296% (0.26 0.02 0.02) = 0.395% HA1 GLY 58 - HN HIS+ 4 30.32 +/- 3.67 0.397% * 2.4356% (0.14 0.02 0.02) = 0.139% Distance limit 5.50 A violated in 19 structures by 4.40 A, eliminated. Peak unassigned. Peak 477 (1.75, 8.51, 121.79 ppm): 7 chemical-shift based assignments, quality = 0.931, support = 0.592, residual support = 4.78: HB2 HIS+ 7 - HN HIS+ 4 5.32 +/- 0.24 99.462% * 89.2671% (0.93 0.59 4.78) = 99.991% kept HG2 LYS+ 108 - HN HIS+ 4 26.68 +/-10.31 0.438% * 1.4986% (0.46 0.02 0.02) = 0.007% HB VAL 94 - HN HIS+ 4 24.68 +/- 3.98 0.020% * 3.0516% (0.94 0.02 0.02) = 0.001% HB2 ARG+ 84 - HN HIS+ 4 29.54 +/- 7.81 0.014% * 2.9713% (0.92 0.02 0.02) = 0.000% HB3 GLU- 50 - HN HIS+ 4 24.64 +/- 4.77 0.033% * 1.1555% (0.36 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN HIS+ 4 25.69 +/- 4.39 0.014% * 1.3803% (0.43 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 4 24.31 +/- 3.32 0.018% * 0.6755% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 478 (8.16, 8.51, 121.79 ppm): 4 chemical-shift based assignments, quality = 0.786, support = 0.02, residual support = 0.02: HN SER 77 - HN HIS+ 4 25.48 +/- 7.07 55.471% * 30.8231% (0.73 0.02 0.02) = 54.819% kept HN SER 41 - HN HIS+ 4 32.48 +/- 8.26 29.576% * 39.9754% (0.94 0.02 0.02) = 37.907% kept HN LYS+ 120 - HN HIS+ 4 45.09 +/-15.63 8.123% * 21.2197% (0.50 0.02 0.02) = 5.527% kept HN ASN 119 - HN HIS+ 4 42.85 +/-14.71 6.830% * 7.9817% (0.19 0.02 0.02) = 1.748% kept Distance limit 5.03 A violated in 20 structures by 15.88 A, eliminated. Peak unassigned. Peak 479 (1.97, 8.34, 121.88 ppm): 10 chemical-shift based assignments, quality = 0.766, support = 4.01, residual support = 21.4: O HB3 GLU- 109 - HN GLU- 109 3.23 +/- 0.63 74.382% * 61.0331% (0.82 3.95 23.68) = 84.353% kept * HB2 LYS+ 108 - HN GLU- 109 4.21 +/- 0.46 22.537% * 37.3443% (0.46 4.31 9.12) = 15.639% kept HG3 PRO 31 - HN GLU- 109 25.36 +/- 8.94 2.971% * 0.1464% (0.39 0.02 0.02) = 0.008% HG3 PRO 104 - HN GLU- 109 13.94 +/- 1.78 0.016% * 0.3369% (0.90 0.02 0.02) = 0.000% HB2 GLU- 75 - HN GLU- 109 17.08 +/- 5.18 0.065% * 0.0705% (0.19 0.02 0.02) = 0.000% HB VAL 13 - HN GLU- 109 19.54 +/- 5.53 0.016% * 0.2722% (0.72 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 109 18.28 +/- 2.19 0.004% * 0.2586% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 109 18.83 +/- 2.64 0.004% * 0.1189% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN GLU- 109 20.10 +/- 3.90 0.003% * 0.1215% (0.32 0.02 0.02) = 0.000% HB VAL 122 - HN GLU- 109 36.45 +/- 4.87 0.000% * 0.2975% (0.79 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 480 (8.34, 8.34, 121.88 ppm): 1 diagonal assignment: * HN GLU- 109 - HN GLU- 109 (0.88) kept Peak 481 (4.21, 8.34, 121.88 ppm): 16 chemical-shift based assignments, quality = 0.915, support = 4.4, residual support = 23.7: * O HA GLU- 109 - HN GLU- 109 2.62 +/- 0.28 97.212% * 95.8724% (0.91 4.40 23.68) = 99.988% kept HA LYS+ 110 - HN GLU- 109 5.27 +/- 0.55 2.538% * 0.3916% (0.82 0.02 8.76) = 0.011% HA ALA 11 - HN GLU- 109 20.33 +/- 7.91 0.117% * 0.4505% (0.95 0.02 0.02) = 0.001% HA GLU- 12 - HN GLU- 109 20.54 +/- 6.24 0.041% * 0.4167% (0.88 0.02 0.02) = 0.000% HA HIS+ 8 - HN GLU- 109 23.00 +/-11.68 0.070% * 0.1393% (0.29 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 109 18.52 +/- 5.68 0.009% * 0.3450% (0.72 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN GLU- 109 20.28 +/- 5.36 0.004% * 0.4475% (0.94 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 109 17.56 +/- 3.84 0.003% * 0.1374% (0.29 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 109 19.92 +/- 4.09 0.001% * 0.1856% (0.39 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 109 18.83 +/- 2.64 0.001% * 0.2024% (0.42 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 109 23.23 +/- 4.87 0.001% * 0.4049% (0.85 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 109 29.31 +/- 6.92 0.000% * 0.3771% (0.79 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 109 23.56 +/- 5.19 0.001% * 0.2024% (0.42 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 109 28.61 +/- 5.98 0.000% * 0.2197% (0.46 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 109 27.11 +/- 6.03 0.001% * 0.0948% (0.20 0.02 0.02) = 0.000% HA MET 126 - HN GLU- 109 46.20 +/- 5.74 0.000% * 0.1126% (0.24 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 482 (2.22, 8.34, 121.88 ppm): 15 chemical-shift based assignments, quality = 0.878, support = 3.83, residual support = 22.5: * HG3 GLU- 109 - HN GLU- 109 3.86 +/- 0.61 84.754% * 73.7428% (0.88 3.98 23.68) = 94.857% kept HG3 GLU- 107 - HN GLU- 109 6.23 +/- 1.48 14.564% * 23.2581% (0.94 1.17 0.02) = 5.141% kept HG3 GLU- 10 - HN GLU- 109 22.16 +/- 8.30 0.242% * 0.1801% (0.42 0.02 0.02) = 0.001% HG3 GLU- 75 - HN GLU- 109 17.21 +/- 5.09 0.102% * 0.2918% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLU- 109 12.71 +/- 1.52 0.136% * 0.1508% (0.36 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 109 23.25 +/- 5.52 0.088% * 0.1462% (0.34 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 109 21.87 +/- 5.00 0.019% * 0.3938% (0.93 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 109 22.00 +/- 5.04 0.034% * 0.1652% (0.39 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 109 19.25 +/- 2.97 0.011% * 0.3709% (0.88 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 109 20.54 +/- 4.23 0.015% * 0.2114% (0.50 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 109 18.83 +/- 2.64 0.011% * 0.2026% (0.48 0.02 0.02) = 0.000% HB VAL 80 - HN GLU- 109 18.84 +/- 5.00 0.020% * 0.0544% (0.13 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 109 25.55 +/- 2.77 0.002% * 0.3938% (0.93 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 109 47.78 +/- 6.35 0.000% * 0.3485% (0.82 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 109 47.92 +/- 6.01 0.000% * 0.0895% (0.21 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 484 (1.73, 8.44, 121.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 485 (4.50, 8.11, 121.79 ppm): 8 chemical-shift based assignments, quality = 0.0432, support = 6.55, residual support = 649.0: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 88.548% * 51.6372% (0.04 6.79 708.91) = 91.500% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 9.258% * 45.7649% (0.06 3.98 3.84) = 8.479% kept HA LYS+ 55 - HE22 GLN 16 10.99 +/- 1.59 0.667% * 0.5468% (0.15 0.02 0.02) = 0.007% HA SER 77 - HE22 GLN 16 12.17 +/- 2.46 0.685% * 0.5231% (0.14 0.02 0.02) = 0.007% HA ASN 76 - HE22 GLN 16 11.12 +/- 1.56 0.567% * 0.3666% (0.10 0.02 0.02) = 0.004% HB THR 46 - HE22 GLN 16 14.05 +/- 2.45 0.137% * 0.5468% (0.15 0.02 0.02) = 0.001% HA LYS+ 78 - HE22 GLN 16 15.17 +/- 2.57 0.137% * 0.1413% (0.04 0.02 0.02) = 0.000% HA CYS 123 - HE22 GLN 16 48.51 +/-10.39 0.000% * 0.4733% (0.13 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.01 A, kept. Peak 486 (8.09, 8.11, 121.79 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.06) kept Peak 487 (1.67, 8.11, 121.79 ppm): 12 chemical-shift based assignments, quality = 0.0557, support = 5.78, residual support = 552.2: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 77.682% * 21.1985% (0.03 6.79 708.91) = 77.658% kept HB2 GLU- 18 - HE22 GLN 16 6.65 +/- 0.67 6.760% * 36.4296% (0.15 2.15 7.50) = 11.614% kept HB3 GLU- 18 - HE22 GLN 16 7.04 +/- 0.80 5.602% * 40.2265% (0.15 2.40 7.50) = 10.627% kept HB VAL 99 - HE22 GLN 16 8.51 +/- 2.18 3.041% * 0.2610% (0.12 0.02 2.84) = 0.037% HB3 MET 97 - HE22 GLN 16 8.69 +/- 2.35 4.303% * 0.1282% (0.06 0.02 0.02) = 0.026% HD3 LYS+ 66 - HE22 GLN 16 9.95 +/- 1.95 1.064% * 0.3062% (0.14 0.02 0.02) = 0.015% HG2 LYS+ 66 - HE22 GLN 16 9.74 +/- 1.83 0.950% * 0.3347% (0.15 0.02 0.02) = 0.015% HD3 LYS+ 55 - HE22 GLN 16 11.37 +/- 1.88 0.479% * 0.2610% (0.12 0.02 0.02) = 0.006% HG3 ARG+ 84 - HE22 GLN 16 15.52 +/- 1.76 0.050% * 0.2071% (0.09 0.02 0.02) = 0.000% HB2 HIS+ 8 - HE22 GLN 16 17.01 +/- 3.15 0.046% * 0.2071% (0.09 0.02 0.02) = 0.000% HB3 ARG+ 22 - HE22 GLN 16 17.03 +/- 1.32 0.022% * 0.1054% (0.05 0.02 0.02) = 0.000% HB3 MET 126 - HE22 GLN 16 57.07 +/-11.60 0.000% * 0.3347% (0.15 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 489 (2.98, 8.11, 121.79 ppm): 10 chemical-shift based assignments, quality = 0.15, support = 6.66, residual support = 689.7: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 88.040% * 76.4864% (0.15 6.79 708.91) = 97.266% kept HG3 GLU- 18 - HE22 GLN 16 7.58 +/- 1.41 8.595% * 21.9368% (0.15 1.89 7.50) = 2.723% kept HB3 ASN 76 - HE22 GLN 16 11.31 +/- 2.26 1.644% * 0.2080% (0.14 0.02 0.02) = 0.005% HE2 LYS+ 66 - HE22 GLN 16 10.77 +/- 2.11 1.358% * 0.2299% (0.15 0.02 0.02) = 0.005% HE3 LYS+ 55 - HE22 GLN 16 12.82 +/- 1.80 0.201% * 0.1773% (0.12 0.02 0.02) = 0.001% HB2 PHE 21 - HE22 GLN 16 14.90 +/- 1.48 0.073% * 0.2194% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.071% * 0.1226% (0.08 0.02 0.02) = 0.000% HE3 LYS+ 110 - HE22 GLN 16 22.17 +/- 4.96 0.015% * 0.1684% (0.11 0.02 0.02) = 0.000% HE3 LYS+ 113 - HE22 GLN 16 27.61 +/- 6.55 0.003% * 0.2274% (0.15 0.02 0.02) = 0.000% HE2 LYS+ 117 - HE22 GLN 16 37.50 +/- 7.42 0.000% * 0.2239% (0.15 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 490 (7.88, 7.88, 121.81 ppm): 3 diagonal assignments: * HN LEU 90 - HN LEU 90 (0.94) kept HE22 GLN 16 - HE22 GLN 16 (0.38) kept HE21 GLN 16 - HE21 GLN 16 (0.01) kept Peak 491 (1.61, 7.88, 121.81 ppm): 36 chemical-shift based assignments, quality = 0.368, support = 6.43, residual support = 111.6: HB3 LEU 17 - HE22 GLN 16 3.59 +/- 1.17 28.742% * 62.1779% (0.43 6.75 71.67) = 81.469% kept HB3 LEU 17 - HE21 GLN 16 3.85 +/- 1.21 19.004% * 7.9704% (0.08 4.75 71.67) = 6.905% kept HG12 ILE 101 - HE22 GLN 16 5.64 +/- 1.85 9.424% * 10.3126% (0.24 2.01 9.27) = 4.430% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 7.510% * 10.4597% (0.07 6.79 708.91) = 3.581% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 29.255% * 2.3787% (0.01 8.48 708.91) = 3.172% kept HG12 ILE 101 - HE21 GLN 16 5.58 +/- 1.75 4.559% * 2.0340% (0.04 2.18 9.27) = 0.423% HG3 LYS+ 78 - HN LEU 90 15.26 +/- 5.44 1.164% * 0.3576% (0.83 0.02 0.02) = 0.019% HD3 LYS+ 32 - HE22 GLN 16 14.52 +/- 3.10 0.045% * 0.1690% (0.39 0.02 0.02) = 0.000% HB ILE 100 - HE22 GLN 16 11.00 +/- 2.12 0.068% * 0.1103% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE22 GLN 16 14.64 +/- 3.02 0.038% * 0.0731% (0.17 0.02 0.02) = 0.000% HB2 LEU 67 - HE22 GLN 16 12.05 +/- 1.90 0.020% * 0.1025% (0.24 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 90 16.80 +/- 4.07 0.008% * 0.2253% (0.52 0.02 0.02) = 0.000% HB3 LEU 17 - HN LEU 90 16.56 +/- 2.88 0.004% * 0.4050% (0.94 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE22 GLN 16 15.88 +/- 3.18 0.009% * 0.1627% (0.38 0.02 0.02) = 0.000% HB2 LEU 67 - HE21 GLN 16 11.65 +/- 1.96 0.043% * 0.0187% (0.04 0.02 0.02) = 0.000% HB ILE 100 - HE21 GLN 16 11.00 +/- 2.07 0.039% * 0.0201% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 32 - HE21 GLN 16 14.84 +/- 3.00 0.018% * 0.0308% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE22 GLN 16 21.05 +/- 4.58 0.002% * 0.1944% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE21 GLN 16 15.82 +/- 3.02 0.012% * 0.0296% (0.07 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 90 15.57 +/- 1.89 0.005% * 0.0677% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE21 GLN 16 14.98 +/- 2.95 0.021% * 0.0133% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LEU 90 24.17 +/- 5.01 0.001% * 0.3714% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE22 GLN 16 21.25 +/- 4.25 0.001% * 0.1948% (0.45 0.02 0.02) = 0.000% HG12 ILE 101 - HN LEU 90 19.60 +/- 2.22 0.001% * 0.2253% (0.52 0.02 0.02) = 0.000% HG LEU 23 - HN LEU 90 27.94 +/- 6.72 0.001% * 0.1919% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LEU 90 24.59 +/- 5.20 0.001% * 0.1607% (0.37 0.02 0.02) = 0.000% HG LEU 23 - HE22 GLN 16 19.69 +/- 1.31 0.001% * 0.0873% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE21 GLN 16 21.17 +/- 4.88 0.002% * 0.0354% (0.08 0.02 0.02) = 0.000% HB ILE 100 - HN LEU 90 24.06 +/- 3.38 0.000% * 0.2424% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LEU 90 28.35 +/- 6.62 0.000% * 0.4272% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE21 GLN 16 21.37 +/- 4.54 0.001% * 0.0355% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LEU 90 28.78 +/- 6.23 0.000% * 0.4281% (1.00 0.02 0.02) = 0.000% HG LEU 23 - HE21 GLN 16 20.09 +/- 1.51 0.001% * 0.0159% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 120 - HE22 GLN 16 42.98 +/- 9.93 0.000% * 0.0801% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN LEU 90 48.61 +/-10.84 0.000% * 0.1760% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 120 - HE21 GLN 16 43.04 +/-10.28 0.000% * 0.0146% (0.03 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 492 (4.29, 7.88, 121.81 ppm): 42 chemical-shift based assignments, quality = 0.892, support = 3.01, residual support = 78.0: * O HA LEU 90 - HN LEU 90 2.89 +/- 0.05 55.766% * 40.5602% (1.00 2.56 9.38) = 88.528% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 7.164% * 19.3484% (0.18 6.79 708.91) = 5.425% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 25.597% * 4.4000% (0.03 8.48 708.91) = 4.408% kept HA PRO 52 - HE22 GLN 16 6.79 +/- 1.74 3.014% * 6.6848% (0.24 1.76 708.91) = 0.788% HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 0.726% * 21.4006% (0.34 3.98 3.84) = 0.608% HA PRO 52 - HE21 GLN 16 6.44 +/- 1.51 2.954% * 1.5312% (0.04 2.22 708.91) = 0.177% HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.351% * 2.9718% (0.06 3.04 3.84) = 0.041% HA SER 85 - HN LEU 90 7.95 +/- 2.23 2.103% * 0.1667% (0.52 0.02 0.02) = 0.014% HA ALA 91 - HN LEU 90 5.60 +/- 0.35 1.127% * 0.1794% (0.56 0.02 16.25) = 0.008% HA THR 106 - HN LEU 90 21.14 +/- 6.46 0.055% * 0.2997% (0.94 0.02 0.02) = 0.001% HA ARG+ 84 - HN LEU 90 10.13 +/- 2.69 0.119% * 0.1303% (0.41 0.02 0.02) = 0.001% HA GLU- 75 - HE22 GLN 16 8.41 +/- 2.03 0.491% * 0.0252% (0.08 0.02 0.19) = 0.000% HA PRO 104 - HE22 GLN 16 10.65 +/- 1.91 0.056% * 0.1047% (0.33 0.02 0.02) = 0.000% HA VAL 73 - HN LEU 90 13.56 +/- 3.10 0.012% * 0.2363% (0.74 0.02 0.02) = 0.000% HA LEU 90 - HE22 GLN 16 15.87 +/- 2.38 0.010% * 0.1442% (0.45 0.02 0.02) = 0.000% HA PRO 104 - HE21 GLN 16 10.54 +/- 2.11 0.074% * 0.0191% (0.06 0.02 0.02) = 0.000% HA GLU- 75 - HE21 GLN 16 8.28 +/- 1.75 0.268% * 0.0046% (0.01 0.02 0.19) = 0.000% HA PRO 104 - HN LEU 90 18.57 +/- 4.75 0.005% * 0.2301% (0.72 0.02 0.02) = 0.000% HA THR 106 - HE22 GLN 16 13.45 +/- 1.75 0.007% * 0.1364% (0.43 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 90 16.44 +/- 3.26 0.006% * 0.1667% (0.52 0.02 0.02) = 0.000% HA ALA 91 - HE22 GLN 16 13.54 +/- 2.27 0.011% * 0.0816% (0.26 0.02 0.02) = 0.000% HA ILE 29 - HN LEU 90 25.40 +/- 6.82 0.007% * 0.1303% (0.41 0.02 0.02) = 0.000% HA VAL 65 - HN LEU 90 17.79 +/- 4.99 0.005% * 0.1421% (0.45 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 90 15.57 +/- 1.89 0.004% * 0.1253% (0.39 0.02 0.02) = 0.000% HD3 PRO 59 - HE22 GLN 16 14.78 +/- 2.16 0.004% * 0.0758% (0.24 0.02 0.02) = 0.000% HA ARG+ 84 - HE22 GLN 16 15.25 +/- 2.34 0.005% * 0.0593% (0.19 0.02 0.02) = 0.000% HA THR 106 - HE21 GLN 16 13.29 +/- 2.27 0.011% * 0.0248% (0.08 0.02 0.02) = 0.000% HA GLU- 75 - HN LEU 90 15.23 +/- 3.15 0.005% * 0.0555% (0.17 0.02 0.02) = 0.000% HD3 PRO 59 - HN LEU 90 20.90 +/- 4.38 0.001% * 0.1667% (0.52 0.02 0.02) = 0.000% HA VAL 65 - HE22 GLN 16 15.29 +/- 1.80 0.003% * 0.0646% (0.20 0.02 0.02) = 0.000% HA ILE 29 - HE22 GLN 16 15.66 +/- 1.94 0.003% * 0.0593% (0.19 0.02 0.02) = 0.000% HA SER 85 - HE22 GLN 16 17.39 +/- 2.31 0.002% * 0.0758% (0.24 0.02 0.02) = 0.000% HA ALA 91 - HE21 GLN 16 13.40 +/- 2.18 0.012% * 0.0149% (0.05 0.02 0.02) = 0.000% HA LEU 90 - HE21 GLN 16 15.75 +/- 2.02 0.005% * 0.0263% (0.08 0.02 0.02) = 0.000% HD3 PRO 59 - HE21 GLN 16 14.36 +/- 2.06 0.005% * 0.0138% (0.04 0.02 0.02) = 0.000% HA VAL 65 - HE21 GLN 16 14.84 +/- 1.89 0.004% * 0.0118% (0.04 0.02 0.02) = 0.000% HA ARG+ 84 - HE21 GLN 16 15.23 +/- 2.10 0.004% * 0.0108% (0.03 0.02 0.02) = 0.000% HA ILE 29 - HE21 GLN 16 16.12 +/- 1.94 0.003% * 0.0108% (0.03 0.02 0.02) = 0.000% HA SER 85 - HE21 GLN 16 17.34 +/- 1.87 0.002% * 0.0138% (0.04 0.02 0.02) = 0.000% HA PRO 112 - HE22 GLN 16 23.97 +/- 4.71 0.000% * 0.0285% (0.09 0.02 0.02) = 0.000% HA PRO 112 - HN LEU 90 31.25 +/- 6.29 0.000% * 0.0627% (0.20 0.02 0.02) = 0.000% HA PRO 112 - HE21 GLN 16 23.98 +/- 5.17 0.000% * 0.0052% (0.02 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 493 (4.68, 7.88, 121.81 ppm): 24 chemical-shift based assignments, quality = 0.306, support = 5.88, residual support = 173.4: HA GLN 16 - HE22 GLN 16 3.64 +/- 1.02 37.285% * 62.3106% (0.36 5.60 74.32) = 81.064% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 17.301% * 17.5008% (0.08 6.79 708.91) = 10.564% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 36.409% * 3.9799% (0.02 8.48 708.91) = 5.056% kept HA GLN 16 - HE21 GLN 16 4.68 +/- 0.79 7.879% * 11.9897% (0.07 5.91 74.32) = 3.296% kept HA TYR 83 - HN LEU 90 10.96 +/- 2.98 0.840% * 0.5782% (0.94 0.02 0.02) = 0.017% HA THR 61 - HN LEU 90 21.32 +/- 5.23 0.081% * 0.5302% (0.86 0.02 0.02) = 0.001% HA TYR 83 - HE22 GLN 16 14.33 +/- 2.43 0.023% * 0.2631% (0.43 0.02 0.02) = 0.000% HA LYS+ 20 - HE22 GLN 16 11.24 +/- 1.33 0.068% * 0.0487% (0.08 0.02 0.02) = 0.000% HA GLN 16 - HN LEU 90 18.08 +/- 3.78 0.005% * 0.4895% (0.80 0.02 0.02) = 0.000% HA THR 61 - HE22 GLN 16 16.23 +/- 2.01 0.006% * 0.2412% (0.39 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 90 15.57 +/- 1.89 0.011% * 0.1133% (0.18 0.02 0.02) = 0.000% HA ASP- 36 - HN LEU 90 28.04 +/- 6.02 0.003% * 0.2975% (0.48 0.02 0.02) = 0.000% HA TYR 83 - HE21 GLN 16 14.29 +/- 2.12 0.017% * 0.0479% (0.08 0.02 0.02) = 0.000% HA LYS+ 20 - HE21 GLN 16 11.72 +/- 1.53 0.057% * 0.0089% (0.01 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 90 21.77 +/- 4.96 0.003% * 0.1071% (0.17 0.02 0.02) = 0.000% HA THR 61 - HE21 GLN 16 15.76 +/- 2.24 0.008% * 0.0439% (0.07 0.02 0.02) = 0.000% HA ASP- 36 - HE22 GLN 16 21.05 +/- 2.87 0.002% * 0.1354% (0.22 0.02 0.02) = 0.000% HA ASP- 36 - HE21 GLN 16 21.20 +/- 2.91 0.002% * 0.0247% (0.04 0.02 0.02) = 0.000% HA ASN 119 - HE22 GLN 16 39.42 +/- 8.28 0.000% * 0.2567% (0.42 0.02 0.02) = 0.000% HA ASN 119 - HN LEU 90 45.62 +/- 9.63 0.000% * 0.5643% (0.92 0.02 0.02) = 0.000% HA LYS+ 120 - HE22 GLN 16 41.79 +/- 9.13 0.000% * 0.1247% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 90 47.63 +/-10.81 0.000% * 0.2741% (0.45 0.02 0.02) = 0.000% HA ASN 119 - HE21 GLN 16 39.51 +/- 8.58 0.000% * 0.0468% (0.08 0.02 0.02) = 0.000% HA LYS+ 120 - HE21 GLN 16 41.86 +/- 9.44 0.000% * 0.0227% (0.04 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 494 (8.29, 7.88, 121.81 ppm): 24 chemical-shift based assignments, quality = 0.472, support = 4.62, residual support = 37.9: T HN GLN 16 - HE22 GLN 16 4.14 +/- 0.62 23.763% * 35.9067% (0.13 10.00 7.44 74.32) = 40.785% kept HN ASN 89 - HN LEU 90 3.71 +/- 0.69 45.731% * 12.6907% (0.76 1.00 1.17 0.54) = 27.742% kept * HN ALA 91 - HN LEU 90 4.54 +/- 0.07 13.716% * 41.9677% (0.76 1.00 3.87 16.25) = 27.515% kept T HN GLN 16 - HE21 GLN 16 5.07 +/- 1.19 12.642% * 6.5402% (0.02 10.00 4.92 74.32) = 3.952% kept HN VAL 99 - HE22 GLN 16 7.46 +/- 2.08 1.909% * 0.0322% (0.11 1.00 0.02 2.84) = 0.003% HN GLN 16 - HN LEU 90 18.16 +/- 4.14 0.152% * 0.0789% (0.28 1.00 0.02 0.02) = 0.001% HN VAL 99 - HE21 GLN 16 7.41 +/- 2.15 1.842% * 0.0059% (0.02 1.00 0.02 2.84) = 0.001% HN ALA 91 - HE22 GLN 16 14.44 +/- 2.24 0.084% * 0.0987% (0.35 1.00 0.02 0.02) = 0.000% T HN ASN 89 - HE22 GLN 16 19.02 +/- 2.45 0.006% * 0.9869% (0.35 10.00 0.02 0.02) = 0.000% HN LEU 9 - HN LEU 90 25.18 +/- 6.79 0.012% * 0.2546% (0.89 1.00 0.02 0.02) = 0.000% HN ASP- 28 - HE22 GLN 16 17.18 +/- 2.91 0.018% * 0.1289% (0.45 1.00 0.02 0.02) = 0.000% HN ASP- 28 - HN LEU 90 26.43 +/- 7.25 0.007% * 0.2832% (0.99 1.00 0.02 0.02) = 0.000% HN HIS+ 7 - HN LEU 90 27.02 +/- 7.12 0.018% * 0.1065% (0.37 1.00 0.02 0.02) = 0.000% HN HIS+ 8 - HN LEU 90 25.90 +/- 7.06 0.006% * 0.2813% (0.99 1.00 0.02 0.02) = 0.000% HN LEU 9 - HE22 GLN 16 16.21 +/- 2.45 0.013% * 0.1158% (0.41 1.00 0.02 0.02) = 0.000% HN HIS+ 8 - HE22 GLN 16 17.54 +/- 2.63 0.007% * 0.1280% (0.45 1.00 0.02 0.02) = 0.000% T HN ASN 89 - HE21 GLN 16 18.91 +/- 2.02 0.004% * 0.1798% (0.06 10.00 0.02 0.02) = 0.000% HN ALA 91 - HE21 GLN 16 14.31 +/- 1.95 0.035% * 0.0180% (0.06 1.00 0.02 0.02) = 0.000% HN ASP- 28 - HE21 GLN 16 17.69 +/- 2.85 0.013% * 0.0235% (0.08 1.00 0.02 0.02) = 0.000% HN LEU 9 - HE21 GLN 16 16.79 +/- 2.64 0.010% * 0.0211% (0.07 1.00 0.02 0.02) = 0.000% HN VAL 99 - HN LEU 90 20.42 +/- 2.09 0.002% * 0.0708% (0.25 1.00 0.02 0.02) = 0.000% HN HIS+ 7 - HE22 GLN 16 19.21 +/- 2.28 0.003% * 0.0485% (0.17 1.00 0.02 0.02) = 0.000% HN HIS+ 8 - HE21 GLN 16 18.02 +/- 2.74 0.005% * 0.0233% (0.08 1.00 0.02 0.02) = 0.000% HN HIS+ 7 - HE21 GLN 16 19.68 +/- 2.60 0.003% * 0.0088% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 495 (0.87, 7.88, 121.81 ppm): 42 chemical-shift based assignments, quality = 0.725, support = 3.28, residual support = 30.6: QD1 LEU 90 - HN LEU 90 3.70 +/- 0.74 36.945% * 45.8138% (0.92 2.24 9.38) = 73.862% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 12.421% * 35.3611% (0.22 7.39 101.50) = 19.166% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 25.956% * 3.4786% (0.04 3.99 101.50) = 3.940% kept HB ILE 101 - HE21 GLN 16 5.87 +/- 2.13 13.901% * 2.5886% (0.05 2.49 9.27) = 1.570% kept HB ILE 101 - HE22 GLN 16 6.01 +/- 1.97 5.013% * 5.9823% (0.26 1.05 9.27) = 1.309% kept QG2 VAL 13 - HE22 GLN 16 6.40 +/- 0.91 2.418% * 1.3433% (0.10 0.60 1.90) = 0.142% QG2 VAL 13 - HN LEU 90 16.42 +/- 4.67 1.008% * 0.0985% (0.22 0.02 0.02) = 0.004% QG1 VAL 80 - HN LEU 90 12.23 +/- 3.26 0.183% * 0.1819% (0.41 0.02 0.02) = 0.001% QG2 ILE 100 - HE22 GLN 16 9.35 +/- 1.63 0.154% * 0.1904% (0.43 0.02 0.02) = 0.001% QD1 ILE 100 - HE22 GLN 16 10.10 +/- 1.88 0.151% * 0.1820% (0.41 0.02 0.02) = 0.001% QG2 VAL 47 - HE22 GLN 16 11.45 +/- 2.68 0.128% * 0.1539% (0.35 0.02 0.02) = 0.001% QD1 LEU 90 - HE22 GLN 16 13.50 +/- 2.79 0.082% * 0.1858% (0.42 0.02 0.02) = 0.001% QG2 VAL 13 - HE21 GLN 16 6.88 +/- 0.75 1.129% * 0.0082% (0.02 0.02 1.90) = 0.000% QG2 ILE 100 - HE21 GLN 16 9.39 +/- 1.64 0.145% * 0.0347% (0.08 0.02 0.02) = 0.000% QG2 VAL 47 - HN LEU 90 17.72 +/- 4.49 0.015% * 0.3382% (0.76 0.02 0.02) = 0.000% QG1 VAL 40 - HN LEU 90 23.00 +/- 5.04 0.012% * 0.3543% (0.80 0.02 0.02) = 0.000% QD1 ILE 100 - HE21 GLN 16 10.12 +/- 1.86 0.100% * 0.0331% (0.07 0.02 0.02) = 0.000% HG LEU 74 - HN LEU 90 14.43 +/- 1.97 0.013% * 0.2105% (0.47 0.02 0.02) = 0.000% QG2 VAL 47 - HE21 GLN 16 11.21 +/- 2.49 0.096% * 0.0280% (0.06 0.02 0.02) = 0.000% QG1 VAL 80 - HE22 GLN 16 12.54 +/- 2.09 0.028% * 0.0828% (0.19 0.02 0.02) = 0.000% QD1 LEU 90 - HE21 GLN 16 13.37 +/- 2.51 0.047% * 0.0339% (0.08 0.02 0.02) = 0.000% QD1 ILE 100 - HN LEU 90 20.82 +/- 3.03 0.003% * 0.4000% (0.90 0.02 0.02) = 0.000% QG2 ILE 100 - HN LEU 90 20.45 +/- 2.95 0.003% * 0.4186% (0.94 0.02 0.02) = 0.000% QG1 VAL 40 - HE22 GLN 16 17.50 +/- 3.26 0.007% * 0.1612% (0.36 0.02 0.02) = 0.000% HB ILE 101 - HN LEU 90 19.61 +/- 2.91 0.003% * 0.2505% (0.56 0.02 0.02) = 0.000% QG1 VAL 80 - HE21 GLN 16 12.46 +/- 2.01 0.033% * 0.0151% (0.03 0.02 0.02) = 0.000% QG1 VAL 40 - HE21 GLN 16 17.48 +/- 3.07 0.006% * 0.0294% (0.07 0.02 0.02) = 0.000% QG2 VAL 122 - HN LEU 90 43.84 +/-10.36 0.000% * 0.4337% (0.98 0.02 0.02) = 0.000% QG2 VAL 125 - HN LEU 90 48.60 +/-12.21 0.000% * 0.3382% (0.76 0.02 0.02) = 0.000% QG2 VAL 122 - HE22 GLN 16 39.35 +/- 8.93 0.000% * 0.1973% (0.44 0.02 0.02) = 0.000% QG1 VAL 122 - HN LEU 90 44.03 +/- 9.85 0.000% * 0.2505% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 117 - HE22 GLN 16 36.03 +/- 7.25 0.000% * 0.0828% (0.19 0.02 0.02) = 0.000% QG1 VAL 122 - HE22 GLN 16 39.53 +/- 8.83 0.000% * 0.1140% (0.26 0.02 0.02) = 0.000% QG2 VAL 125 - HE22 GLN 16 44.56 +/-10.72 0.000% * 0.1539% (0.35 0.02 0.02) = 0.000% HG2 LYS+ 117 - HE22 GLN 16 36.31 +/- 7.07 0.000% * 0.0560% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LEU 90 42.59 +/- 8.05 0.000% * 0.1819% (0.41 0.02 0.02) = 0.000% QG2 VAL 122 - HE21 GLN 16 39.38 +/- 9.22 0.000% * 0.0359% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN LEU 90 42.88 +/- 7.86 0.000% * 0.1230% (0.28 0.02 0.02) = 0.000% QG1 VAL 122 - HE21 GLN 16 39.57 +/- 9.08 0.000% * 0.0208% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 117 - HE21 GLN 16 36.16 +/- 7.52 0.000% * 0.0151% (0.03 0.02 0.02) = 0.000% QG2 VAL 125 - HE21 GLN 16 44.59 +/-10.93 0.000% * 0.0280% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 117 - HE21 GLN 16 36.43 +/- 7.32 0.000% * 0.0102% (0.02 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 496 (2.80, 7.88, 121.81 ppm): 33 chemical-shift based assignments, quality = 0.846, support = 3.09, residual support = 126.3: * O HB2 LEU 90 - HN LEU 90 2.72 +/- 0.58 51.975% * 31.7925% (1.00 2.27 9.38) = 71.026% kept HB3 ASN 89 - HN LEU 90 3.58 +/- 0.73 16.083% * 17.4326% (0.83 1.49 0.54) = 12.051% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 23.630% * 8.8265% (0.07 8.48 708.91) = 8.965% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 4.735% * 38.8128% (0.41 6.79 708.91) = 7.900% kept HB3 ASN 15 - HE21 GLN 16 8.26 +/- 1.70 3.146% * 0.4267% (0.01 2.72 9.40) = 0.058% HB3 ASN 15 - HE22 GLN 16 7.42 +/- 1.07 0.363% * 0.0173% (0.06 0.02 9.40) = 0.000% HE3 LYS+ 32 - HE22 GLN 16 14.44 +/- 3.71 0.018% * 0.1143% (0.41 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 90 15.57 +/- 1.89 0.004% * 0.2513% (0.89 0.02 0.02) = 0.000% HB2 LEU 90 - HE22 GLN 16 16.25 +/- 3.06 0.006% * 0.1275% (0.45 0.02 0.02) = 0.000% HA1 GLY 58 - HN LEU 90 20.19 +/- 4.19 0.001% * 0.2459% (0.87 0.02 0.02) = 0.000% HA2 GLY 58 - HN LEU 90 20.57 +/- 4.22 0.001% * 0.2704% (0.96 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.003% * 0.1119% (0.40 0.02 0.02) = 0.000% HA2 GLY 58 - HE22 GLN 16 14.68 +/- 1.96 0.003% * 0.1230% (0.44 0.02 0.02) = 0.000% HB3 ASN 57 - HN LEU 90 21.42 +/- 4.59 0.001% * 0.1812% (0.64 0.02 0.02) = 0.000% HE3 LYS+ 32 - HE21 GLN 16 14.81 +/- 3.67 0.010% * 0.0208% (0.07 0.02 0.02) = 0.000% HB3 ASN 15 - HN LEU 90 19.82 +/- 5.02 0.005% * 0.0379% (0.13 0.02 0.02) = 0.000% HB3 ASN 89 - HE22 GLN 16 17.25 +/- 2.34 0.001% * 0.1065% (0.38 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN LEU 90 23.95 +/- 4.69 0.000% * 0.2513% (0.89 0.02 0.02) = 0.000% HB3 ASN 57 - HE22 GLN 16 16.10 +/- 2.50 0.001% * 0.0825% (0.29 0.02 0.02) = 0.000% HB2 LEU 90 - HE21 GLN 16 16.09 +/- 2.68 0.004% * 0.0232% (0.08 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.003% * 0.0204% (0.07 0.02 0.02) = 0.000% HA2 GLY 58 - HE21 GLN 16 14.26 +/- 1.93 0.003% * 0.0224% (0.08 0.02 0.02) = 0.000% HB3 ASN 57 - HE21 GLN 16 15.69 +/- 2.64 0.001% * 0.0150% (0.05 0.02 0.02) = 0.000% HB3 ASN 89 - HE21 GLN 16 17.16 +/- 2.02 0.001% * 0.0194% (0.07 0.02 0.02) = 0.000% HE3 LYS+ 111 - HE22 GLN 16 24.67 +/- 4.42 0.000% * 0.0926% (0.33 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN LEU 90 32.12 +/- 6.08 0.000% * 0.2034% (0.72 0.02 0.02) = 0.000% HE3 LYS+ 111 - HE21 GLN 16 24.70 +/- 4.99 0.000% * 0.0169% (0.06 0.02 0.02) = 0.000% HB2 ASN 119 - HE22 GLN 16 39.23 +/- 8.47 0.000% * 0.0825% (0.29 0.02 0.02) = 0.000% HB2 ASN 119 - HN LEU 90 45.41 +/- 9.80 0.000% * 0.1812% (0.64 0.02 0.02) = 0.000% HB3 ASN 119 - HE22 GLN 16 39.30 +/- 8.31 0.000% * 0.0223% (0.08 0.02 0.02) = 0.000% HB3 ASN 119 - HN LEU 90 45.44 +/-10.05 0.000% * 0.0491% (0.17 0.02 0.02) = 0.000% HB2 ASN 119 - HE21 GLN 16 39.31 +/- 8.76 0.000% * 0.0150% (0.05 0.02 0.02) = 0.000% HB3 ASN 119 - HE21 GLN 16 39.39 +/- 8.58 0.000% * 0.0041% (0.01 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 497 (4.81, 7.88, 121.81 ppm): 21 chemical-shift based assignments, quality = 0.0486, support = 7.14, residual support = 639.5: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 27.234% * 34.5536% (0.06 6.79 708.91) = 59.597% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 61.255% * 7.8579% (0.01 8.48 708.91) = 30.484% kept HA ASN 15 - HE22 GLN 16 6.63 +/- 0.84 2.710% * 44.8927% (0.10 5.43 9.40) = 7.706% kept HA ASN 15 - HE21 GLN 16 7.38 +/- 1.58 5.489% * 6.2290% (0.02 4.13 9.40) = 2.165% kept HA MET 97 - HE22 GLN 16 9.01 +/- 1.92 1.019% * 0.4206% (0.26 0.02 0.02) = 0.027% HA MET 97 - HE21 GLN 16 8.87 +/- 2.00 1.857% * 0.0766% (0.05 0.02 0.02) = 0.009% HA ASN 15 - HN LEU 90 18.98 +/- 5.00 0.342% * 0.3636% (0.22 0.02 0.02) = 0.008% HA GLU- 107 - HN LEU 90 23.19 +/- 7.17 0.035% * 1.5074% (0.92 0.02 0.02) = 0.003% HA GLU- 107 - HE22 GLN 16 16.19 +/- 1.91 0.015% * 0.6858% (0.42 0.02 0.02) = 0.001% HA MET 97 - HN LEU 90 18.89 +/- 2.30 0.005% * 0.9245% (0.56 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 90 15.57 +/- 1.89 0.018% * 0.2237% (0.14 0.02 0.02) = 0.000% HA GLU- 107 - HE21 GLN 16 16.10 +/- 2.24 0.016% * 0.1249% (0.08 0.02 0.02) = 0.000% HA LYS+ 113 - HE22 GLN 16 26.30 +/- 5.40 0.001% * 0.3331% (0.20 0.02 0.02) = 0.000% HA LYS+ 113 - HN LEU 90 33.75 +/- 6.43 0.000% * 0.7321% (0.45 0.02 0.02) = 0.000% HA LYS+ 113 - HE21 GLN 16 26.33 +/- 5.96 0.001% * 0.0607% (0.04 0.02 0.02) = 0.000% HA PRO 116 - HE22 GLN 16 32.07 +/- 6.88 0.000% * 0.1853% (0.11 0.02 0.02) = 0.000% HA ASP- 115 - HE22 GLN 16 31.02 +/- 5.87 0.000% * 0.1146% (0.07 0.02 0.02) = 0.000% HA PRO 116 - HN LEU 90 39.17 +/- 7.47 0.000% * 0.4072% (0.25 0.02 0.02) = 0.000% HA ASP- 115 - HN LEU 90 38.27 +/- 6.57 0.000% * 0.2520% (0.15 0.02 0.02) = 0.000% HA PRO 116 - HE21 GLN 16 32.16 +/- 7.31 0.000% * 0.0337% (0.02 0.02 0.02) = 0.000% HA ASP- 115 - HE21 GLN 16 31.13 +/- 6.30 0.000% * 0.0209% (0.01 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 500 (2.11, 9.30, 121.49 ppm): 14 chemical-shift based assignments, quality = 0.341, support = 3.82, residual support = 14.4: HB2 ASP- 28 - HN ILE 29 3.66 +/- 0.55 99.415% * 91.3554% (0.34 3.82 14.37) = 99.996% kept HB3 GLU- 75 - HN ILE 29 19.26 +/- 4.42 0.087% * 1.3287% (0.95 0.02 0.02) = 0.001% HG3 GLN 102 - HN ILE 29 19.11 +/- 6.07 0.241% * 0.2777% (0.20 0.02 0.02) = 0.001% HB3 LEU 43 - HN ILE 29 16.84 +/- 3.06 0.040% * 1.3542% (0.96 0.02 0.02) = 0.001% HB2 LEU 43 - HN ILE 29 16.15 +/- 3.30 0.062% * 0.3499% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ILE 29 24.66 +/- 8.83 0.062% * 0.3124% (0.22 0.02 0.02) = 0.000% HD3 PRO 52 - HN ILE 29 16.45 +/- 2.04 0.023% * 0.6009% (0.43 0.02 0.02) = 0.000% HB VAL 47 - HN ILE 29 17.81 +/- 3.51 0.022% * 0.4786% (0.34 0.02 0.02) = 0.000% HG3 GLU- 56 - HN ILE 29 23.57 +/- 4.48 0.004% * 1.3754% (0.98 0.02 0.02) = 0.000% HB VAL 87 - HN ILE 29 29.18 +/- 8.01 0.008% * 0.7944% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ILE 29 25.75 +/- 9.48 0.024% * 0.2457% (0.17 0.02 0.02) = 0.000% HB VAL 65 - HN ILE 29 23.22 +/- 4.30 0.003% * 0.8511% (0.61 0.02 0.02) = 0.000% HA1 GLY 58 - HN ILE 29 22.45 +/- 4.27 0.009% * 0.2853% (0.20 0.02 0.02) = 0.000% HB VAL 125 - HN ILE 29 54.49 +/-15.01 0.000% * 0.3901% (0.28 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 501 (1.92, 9.30, 121.49 ppm): 14 chemical-shift based assignments, quality = 0.763, support = 5.35, residual support = 71.8: O HB ILE 29 - HN ILE 29 2.98 +/- 0.56 99.177% * 96.1036% (0.76 5.35 71.79) = 99.996% kept HB2 LEU 23 - HN ILE 29 7.65 +/- 1.76 0.715% * 0.4538% (0.96 0.02 0.02) = 0.003% HB3 GLN 102 - HN ILE 29 18.76 +/- 6.30 0.047% * 0.4079% (0.87 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ILE 29 19.88 +/- 3.87 0.017% * 0.1173% (0.25 0.02 0.02) = 0.000% HB3 GLN 16 - HN ILE 29 14.58 +/- 2.14 0.021% * 0.0824% (0.17 0.02 0.02) = 0.000% HB3 PRO 35 - HN ILE 29 18.13 +/- 2.07 0.004% * 0.4217% (0.90 0.02 0.02) = 0.000% HD3 PRO 52 - HN ILE 29 16.45 +/- 2.04 0.009% * 0.1426% (0.30 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ILE 29 22.59 +/- 4.01 0.002% * 0.4609% (0.98 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ILE 29 20.23 +/- 3.20 0.003% * 0.3928% (0.83 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 29 28.11 +/-10.03 0.004% * 0.1933% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ILE 29 23.48 +/- 4.60 0.001% * 0.4609% (0.98 0.02 0.02) = 0.000% HB2 PRO 116 - HN ILE 29 34.47 +/-11.54 0.001% * 0.2289% (0.49 0.02 0.02) = 0.000% HB3 MET 118 - HN ILE 29 38.87 +/-12.41 0.000% * 0.3230% (0.69 0.02 0.02) = 0.000% HB3 CYS 123 - HN ILE 29 50.17 +/-14.13 0.000% * 0.2108% (0.45 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 502 (1.55, 9.30, 121.49 ppm): 13 chemical-shift based assignments, quality = 0.999, support = 5.35, residual support = 71.8: * HG13 ILE 29 - HN ILE 29 4.01 +/- 0.70 93.679% * 97.4991% (1.00 5.35 71.79) = 99.984% kept HB ILE 19 - HN ILE 29 8.61 +/- 1.62 2.934% * 0.1918% (0.53 0.02 0.02) = 0.006% HB3 LEU 23 - HN ILE 29 8.75 +/- 1.28 1.777% * 0.2647% (0.73 0.02 0.02) = 0.005% QG2 THR 24 - HN ILE 29 9.95 +/- 1.15 0.679% * 0.3574% (0.98 0.02 0.02) = 0.003% HB3 LEU 90 - HN ILE 29 24.19 +/- 6.54 0.210% * 0.3574% (0.98 0.02 0.02) = 0.001% HB2 PRO 31 - HN ILE 29 9.97 +/- 0.35 0.528% * 0.1014% (0.28 0.02 0.02) = 0.001% HG LEU 17 - HN ILE 29 14.92 +/- 1.80 0.068% * 0.2064% (0.57 0.02 0.02) = 0.000% HB3 LEU 9 - HN ILE 29 20.41 +/- 4.25 0.015% * 0.3574% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ILE 29 25.23 +/- 6.04 0.015% * 0.2359% (0.65 0.02 0.02) = 0.000% QG2 VAL 80 - HN ILE 29 19.54 +/- 3.98 0.022% * 0.1368% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN ILE 29 16.45 +/- 2.04 0.046% * 0.0504% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN ILE 29 25.37 +/- 5.90 0.011% * 0.1775% (0.49 0.02 0.02) = 0.000% HG LEU 9 - HN ILE 29 20.71 +/- 4.65 0.016% * 0.0638% (0.17 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 503 (0.95, 9.30, 121.49 ppm): 11 chemical-shift based assignments, quality = 0.992, support = 5.53, residual support = 71.8: * QG2 ILE 29 - HN ILE 29 2.77 +/- 0.72 69.500% * 46.3369% (1.00 5.25 71.79) = 66.884% kept HG12 ILE 29 - HN ILE 29 3.84 +/- 0.95 30.295% * 52.6309% (0.98 6.08 71.79) = 33.115% kept QG1 VAL 105 - HN ILE 29 16.19 +/- 5.79 0.069% * 0.1349% (0.76 0.02 0.02) = 0.000% QG2 VAL 62 - HN ILE 29 17.73 +/- 4.04 0.052% * 0.1749% (0.99 0.02 0.02) = 0.000% QG2 VAL 99 - HN ILE 29 15.19 +/- 3.33 0.066% * 0.0440% (0.25 0.02 0.02) = 0.000% QD1 LEU 17 - HN ILE 29 12.36 +/- 1.87 0.009% * 0.1282% (0.73 0.02 0.02) = 0.000% HG LEU 74 - HN ILE 29 16.76 +/- 2.69 0.002% * 0.1222% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN ILE 29 23.87 +/- 4.57 0.001% * 0.1730% (0.98 0.02 0.02) = 0.000% QG2 VAL 73 - HN ILE 29 14.94 +/- 2.93 0.005% * 0.0393% (0.22 0.02 0.02) = 0.000% HG12 ILE 68 - HN ILE 29 18.34 +/- 3.36 0.001% * 0.1765% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN ILE 29 44.40 +/-14.04 0.000% * 0.0393% (0.22 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 504 (8.93, 9.30, 121.49 ppm): 4 chemical-shift based assignments, quality = 0.713, support = 2.18, residual support = 16.4: T HN PHE 21 - HN ILE 29 4.33 +/- 1.34 54.498% * 92.8106% (0.73 10.00 2.19 17.23) = 94.034% kept HN ARG+ 22 - HN ILE 29 4.65 +/- 1.58 45.431% * 7.0639% (0.53 1.00 2.10 3.04) = 5.966% kept HN THR 96 - HN ILE 29 17.44 +/- 4.35 0.031% * 0.0775% (0.61 1.00 0.02 0.02) = 0.000% HN GLN 102 - HN ILE 29 17.94 +/- 4.88 0.039% * 0.0480% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 505 (2.97, 9.30, 121.49 ppm): 10 chemical-shift based assignments, quality = 0.866, support = 0.892, residual support = 17.2: HB2 PHE 21 - HN ILE 29 4.85 +/- 0.48 96.424% * 88.5561% (0.87 0.89 17.23) = 99.954% kept HG3 GLU- 18 - HN ILE 29 11.34 +/- 1.68 1.399% * 1.5709% (0.69 0.02 0.02) = 0.026% HE3 LYS+ 55 - HN ILE 29 22.50 +/- 5.26 1.515% * 0.6358% (0.28 0.02 0.02) = 0.011% HD3 PRO 52 - HN ILE 29 16.45 +/- 2.04 0.128% * 2.2126% (0.97 0.02 0.02) = 0.003% HE2 LYS+ 66 - HN ILE 29 19.90 +/- 4.42 0.122% * 1.7477% (0.76 0.02 0.02) = 0.003% HE3 LYS+ 110 - HN ILE 29 26.04 +/- 9.66 0.293% * 0.5702% (0.25 0.02 0.02) = 0.002% HE2 LYS+ 117 - HN ILE 29 38.54 +/-13.70 0.046% * 1.2032% (0.53 0.02 0.02) = 0.001% HB3 ASN 76 - HN ILE 29 21.99 +/- 3.65 0.036% * 0.9402% (0.41 0.02 0.02) = 0.000% HA1 GLY 58 - HN ILE 29 22.45 +/- 4.27 0.026% * 1.2685% (0.55 0.02 0.02) = 0.000% HE3 LYS+ 113 - HN ILE 29 30.69 +/- 9.57 0.010% * 1.2947% (0.57 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 2 structures by 0.22 A, kept. Peak 506 (1.37, 8.21, 121.57 ppm): 10 chemical-shift based assignments, quality = 0.46, support = 1.67, residual support = 5.36: HG LEU 74 - HN VAL 94 4.86 +/- 1.03 72.333% * 57.8221% (0.43 1.79 6.07) = 88.397% kept QB ALA 91 - HN VAL 94 6.75 +/- 0.90 15.331% * 35.2182% (0.66 0.71 0.02) = 11.412% kept HG13 ILE 19 - HN VAL 94 11.80 +/- 3.49 5.866% * 0.6782% (0.46 0.02 0.02) = 0.084% HB3 LYS+ 20 - HN VAL 94 13.38 +/- 3.61 2.048% * 1.2891% (0.87 0.02 0.02) = 0.056% HD3 LYS+ 20 - HN VAL 94 14.06 +/- 4.63 3.113% * 0.4397% (0.30 0.02 0.02) = 0.029% HB2 LYS+ 20 - HN VAL 94 13.52 +/- 3.94 0.742% * 1.1182% (0.75 0.02 0.02) = 0.018% HG3 LYS+ 20 - HN VAL 94 14.52 +/- 4.13 0.519% * 0.3584% (0.24 0.02 0.02) = 0.004% QG2 THR 39 - HN VAL 94 18.54 +/- 2.35 0.022% * 1.1900% (0.80 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN VAL 94 20.44 +/- 4.24 0.025% * 0.7298% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN VAL 94 43.75 +/- 8.69 0.000% * 1.1561% (0.78 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 6 structures by 0.44 A, kept. Peak 507 (4.32, 8.21, 121.57 ppm): 8 chemical-shift based assignments, quality = 0.602, support = 3.35, residual support = 16.1: HA VAL 73 - HN VAL 94 4.95 +/- 2.57 25.216% * 67.1094% (0.77 4.16 18.45) = 62.644% kept O HA VAL 94 - HN VAL 94 2.87 +/- 0.06 70.399% * 13.2076% (0.33 1.93 9.59) = 34.420% kept HD3 PRO 52 - HN VAL 94 5.54 +/- 1.30 4.267% * 18.5834% (0.33 2.69 43.15) = 2.935% kept HA PRO 104 - HN VAL 94 11.82 +/- 2.48 0.055% * 0.2216% (0.53 0.02 0.02) = 0.000% HA LEU 90 - HN VAL 94 10.43 +/- 1.02 0.048% * 0.0723% (0.17 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 94 18.27 +/- 4.45 0.010% * 0.3276% (0.78 0.02 0.02) = 0.000% HB THR 61 - HN VAL 94 16.69 +/- 3.39 0.004% * 0.1128% (0.27 0.02 0.02) = 0.000% HA PRO 112 - HN VAL 94 26.09 +/- 4.44 0.001% * 0.3653% (0.87 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 508 (0.80, 8.21, 121.57 ppm): 11 chemical-shift based assignments, quality = 0.632, support = 1.98, residual support = 6.25: * QB ALA 93 - HN VAL 94 2.99 +/- 0.38 43.372% * 48.8278% (0.87 1.54 3.83) = 56.800% kept QG1 VAL 94 - HN VAL 94 2.93 +/- 0.61 49.890% * 30.8521% (0.33 2.60 9.59) = 41.282% kept HG LEU 74 - HN VAL 94 4.86 +/- 1.03 4.064% * 17.3725% (0.27 1.79 6.07) = 1.893% kept QD2 LEU 67 - HN VAL 94 7.41 +/- 1.66 0.720% * 0.5987% (0.82 0.02 0.02) = 0.012% QD2 LEU 17 - HN VAL 94 6.62 +/- 1.31 0.905% * 0.3839% (0.53 0.02 0.02) = 0.009% QG1 VAL 13 - HN VAL 94 8.64 +/- 2.94 0.982% * 0.1108% (0.15 0.02 0.02) = 0.003% QD2 LEU 90 - HN VAL 94 10.14 +/- 1.83 0.062% * 0.4596% (0.63 0.02 0.02) = 0.001% QD1 ILE 100 - HN VAL 94 14.16 +/- 1.17 0.005% * 0.3624% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN VAL 94 25.11 +/- 4.49 0.000% * 0.5287% (0.72 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN VAL 94 28.97 +/- 5.88 0.000% * 0.3081% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN VAL 94 29.38 +/- 6.06 0.000% * 0.1954% (0.27 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 509 (8.21, 8.21, 121.57 ppm): 1 diagonal assignment: HN VAL 94 - HN VAL 94 (0.80) kept Peak 510 (1.80, 8.21, 121.57 ppm): 18 chemical-shift based assignments, quality = 0.274, support = 2.06, residual support = 23.4: HD3 PRO 52 - HN VAL 94 5.54 +/- 1.30 35.377% * 32.5284% (0.21 2.69 43.15) = 40.630% kept HD3 LYS+ 72 - HN VAL 94 7.65 +/- 3.07 27.184% * 34.0591% (0.42 1.39 2.98) = 32.690% kept HB VAL 73 - HN VAL 94 6.41 +/- 3.05 34.960% * 21.5856% (0.19 1.92 18.45) = 26.644% kept HB3 ARG+ 53 - HN VAL 94 9.60 +/- 2.44 2.040% * 0.3111% (0.27 0.02 0.02) = 0.022% HG2 PRO 31 - HN VAL 94 18.44 +/- 5.23 0.190% * 0.7703% (0.66 0.02 0.02) = 0.005% HB3 LYS+ 44 - HN VAL 94 15.49 +/- 3.62 0.124% * 0.9880% (0.85 0.02 0.02) = 0.004% HB3 LYS+ 63 - HN VAL 94 16.61 +/- 2.94 0.046% * 0.9040% (0.78 0.02 0.02) = 0.001% HB3 LYS+ 108 - HN VAL 94 20.07 +/- 3.53 0.019% * 1.0058% (0.87 0.02 0.02) = 0.001% HD2 LYS+ 110 - HN VAL 94 23.63 +/- 4.66 0.019% * 0.9305% (0.80 0.02 0.02) = 0.001% HB3 HIS+ 7 - HN VAL 94 22.32 +/- 4.25 0.014% * 0.9880% (0.85 0.02 0.02) = 0.000% HB2 GLU- 109 - HN VAL 94 21.11 +/- 3.49 0.008% * 0.6114% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN VAL 94 20.09 +/- 3.47 0.012% * 0.2803% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN VAL 94 25.75 +/- 3.86 0.002% * 0.9880% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN VAL 94 29.49 +/- 5.27 0.002% * 0.9991% (0.86 0.02 0.02) = 0.000% HB3 PRO 116 - HN VAL 94 33.67 +/- 6.69 0.001% * 0.7320% (0.63 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN VAL 94 37.37 +/- 6.61 0.000% * 0.9991% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN VAL 94 37.81 +/- 6.47 0.000% * 1.0080% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN VAL 94 39.20 +/- 6.18 0.000% * 0.3111% (0.27 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 4 structures by 0.31 A, kept. Peak 512 (1.69, 8.44, 121.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 513 (4.85, 8.49, 121.70 ppm): 3 chemical-shift based assignments, quality = 0.421, support = 0.02, residual support = 0.02: HA THR 95 - HN HIS+ 4 23.87 +/- 5.68 36.981% * 58.2801% (0.55 0.02 0.02) = 60.075% kept HA ILE 19 - HN HIS+ 4 23.67 +/- 4.72 40.633% * 27.3163% (0.26 0.02 0.02) = 30.938% kept HA SER 69 - HN HIS+ 4 26.84 +/- 6.25 22.385% * 14.4037% (0.14 0.02 0.02) = 8.987% kept Distance limit 5.24 A violated in 20 structures by 13.99 A, eliminated. Peak unassigned. Peak 514 (1.77, 8.49, 121.70 ppm): 13 chemical-shift based assignments, quality = 0.357, support = 1.29, residual support = 4.78: HB3 HIS+ 7 - HN HIS+ 4 5.00 +/- 0.93 58.258% * 36.0054% (0.12 2.00 4.78) = 50.033% kept HB2 HIS+ 7 - HN HIS+ 4 5.32 +/- 0.24 39.619% * 52.8401% (0.59 0.59 4.78) = 49.935% kept HD2 LYS+ 110 - HN HIS+ 4 26.94 +/-13.27 1.877% * 0.5135% (0.17 0.02 0.02) = 0.023% HG2 LYS+ 108 - HN HIS+ 4 26.68 +/-10.31 0.183% * 1.8469% (0.61 0.02 0.02) = 0.008% HG2 PRO 31 - HN HIS+ 4 26.79 +/- 7.92 0.022% * 0.8466% (0.28 0.02 0.02) = 0.000% HB VAL 94 - HN HIS+ 4 24.68 +/- 3.98 0.009% * 1.7201% (0.57 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN HIS+ 4 29.54 +/- 7.81 0.005% * 1.8469% (0.61 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN HIS+ 4 25.69 +/- 4.39 0.005% * 1.7864% (0.59 0.02 0.02) = 0.000% HB3 PRO 116 - HN HIS+ 4 36.20 +/-13.06 0.004% * 0.9233% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 4 24.31 +/- 3.32 0.006% * 0.4625% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN HIS+ 4 32.37 +/-12.07 0.008% * 0.3178% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN HIS+ 4 31.81 +/- 5.89 0.002% * 0.5726% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN HIS+ 4 39.73 +/-13.36 0.003% * 0.3178% (0.11 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 515 (4.25, 8.49, 121.70 ppm): 19 chemical-shift based assignments, quality = 0.685, support = 1.5, residual support = 2.45: * O HA HIS+ 4 - HN HIS+ 4 2.76 +/- 0.02 99.888% * 88.2230% (0.69 1.50 2.45) = 99.999% kept HA HIS+ 8 - HN HIS+ 4 9.09 +/- 0.82 0.094% * 0.7126% (0.42 0.02 0.02) = 0.001% HA LYS+ 108 - HN HIS+ 4 26.15 +/-10.76 0.013% * 1.1338% (0.66 0.02 0.02) = 0.000% HA GLU- 18 - HN HIS+ 4 23.67 +/- 4.53 0.001% * 1.0191% (0.59 0.02 0.02) = 0.000% HA GLU- 75 - HN HIS+ 4 24.84 +/- 5.99 0.001% * 0.8531% (0.50 0.02 0.02) = 0.000% HA ALA 91 - HN HIS+ 4 27.50 +/- 6.63 0.001% * 0.3267% (0.19 0.02 0.02) = 0.000% HA2 GLY 114 - HN HIS+ 4 33.91 +/-11.72 0.000% * 1.1516% (0.67 0.02 0.02) = 0.000% HA VAL 73 - HN HIS+ 4 24.61 +/- 4.65 0.000% * 0.5966% (0.35 0.02 0.02) = 0.000% HA SER 49 - HN HIS+ 4 26.88 +/- 5.09 0.000% * 0.5267% (0.31 0.02 0.02) = 0.000% HA ARG+ 84 - HN HIS+ 4 28.53 +/- 7.59 0.000% * 0.4830% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 4 24.31 +/- 3.32 0.000% * 0.4959% (0.29 0.02 0.02) = 0.000% HA GLU- 56 - HN HIS+ 4 29.27 +/- 4.20 0.000% * 1.0845% (0.63 0.02 0.02) = 0.000% HA GLU- 54 - HN HIS+ 4 27.97 +/- 4.37 0.000% * 0.5719% (0.33 0.02 0.02) = 0.000% HA PRO 59 - HN HIS+ 4 32.35 +/- 4.99 0.000% * 1.1114% (0.65 0.02 0.02) = 0.000% HA PRO 52 - HN HIS+ 4 25.80 +/- 2.94 0.000% * 0.3626% (0.21 0.02 0.02) = 0.000% HA SER 85 - HN HIS+ 4 30.25 +/- 7.51 0.000% * 0.3626% (0.21 0.02 0.02) = 0.000% HA VAL 65 - HN HIS+ 4 31.38 +/- 4.85 0.000% * 0.4409% (0.26 0.02 0.02) = 0.000% HD3 PRO 59 - HN HIS+ 4 30.79 +/- 4.32 0.000% * 0.3626% (0.21 0.02 0.02) = 0.000% HA ALA 42 - HN HIS+ 4 30.91 +/- 6.87 0.000% * 0.1813% (0.11 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.00 A, kept. Peak 516 (4.36, 8.49, 121.70 ppm): 15 chemical-shift based assignments, quality = 0.593, support = 2.28, residual support = 5.88: O HA HIS+ 3 - HN HIS+ 4 2.92 +/- 0.60 55.220% * 58.7845% (0.57 2.67 7.60) = 66.564% kept O HB3 HIS+ 4 - HN HIS+ 4 3.02 +/- 0.46 44.580% * 36.5746% (0.63 1.50 2.45) = 33.434% kept HA MET 1 - HN HIS+ 4 7.75 +/- 1.16 0.197% * 0.5172% (0.67 0.02 0.02) = 0.002% HA VAL 73 - HN HIS+ 4 24.61 +/- 4.65 0.000% * 0.5263% (0.68 0.02 0.02) = 0.000% HA2 GLY 26 - HN HIS+ 4 28.58 +/- 7.38 0.000% * 0.5172% (0.67 0.02 0.02) = 0.000% HA1 GLY 26 - HN HIS+ 4 28.56 +/- 7.28 0.000% * 0.4871% (0.63 0.02 0.02) = 0.000% HA ALA 37 - HN HIS+ 4 34.05 +/- 8.97 0.001% * 0.2987% (0.39 0.02 0.02) = 0.000% HA THR 38 - HN HIS+ 4 32.96 +/- 8.82 0.000% * 0.4032% (0.52 0.02 0.02) = 0.000% HA VAL 94 - HN HIS+ 4 24.58 +/- 4.69 0.000% * 0.1800% (0.23 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 4 24.31 +/- 3.32 0.000% * 0.1849% (0.24 0.02 0.02) = 0.000% HA TRP 51 - HN HIS+ 4 24.54 +/- 3.70 0.000% * 0.1629% (0.21 0.02 0.02) = 0.000% HA LYS+ 117 - HN HIS+ 4 39.47 +/-13.57 0.000% * 0.5276% (0.69 0.02 0.02) = 0.000% HA LYS+ 60 - HN HIS+ 4 32.98 +/- 5.64 0.000% * 0.3413% (0.44 0.02 0.02) = 0.000% HA ASN 57 - HN HIS+ 4 31.50 +/- 3.91 0.000% * 0.2776% (0.36 0.02 0.02) = 0.000% HB THR 61 - HN HIS+ 4 32.30 +/- 5.23 0.000% * 0.2169% (0.28 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 517 (1.37, 8.22, 121.46 ppm): 20 chemical-shift based assignments, quality = 0.525, support = 1.67, residual support = 5.41: HG LEU 74 - HN VAL 94 4.86 +/- 1.03 62.802% * 54.3132% (0.50 1.79 6.07) = 89.081% kept QB ALA 91 - HN VAL 94 6.75 +/- 0.90 11.451% * 34.4682% (0.79 0.71 0.02) = 10.308% kept HG LEU 74 - HN VAL 105 9.42 +/- 1.96 4.548% * 2.8714% (0.12 0.38 0.02) = 0.341% HG13 ILE 19 - HN VAL 94 11.80 +/- 3.49 5.521% * 0.6817% (0.56 0.02 0.02) = 0.098% HB3 LYS+ 20 - HN VAL 94 13.38 +/- 3.61 1.996% * 1.2015% (0.99 0.02 0.02) = 0.063% HB3 LYS+ 20 - HN VAL 105 14.65 +/- 5.40 4.714% * 0.2999% (0.25 0.02 0.02) = 0.037% HD3 LYS+ 20 - HN VAL 94 14.06 +/- 4.63 3.054% * 0.3717% (0.31 0.02 0.02) = 0.030% HB2 LYS+ 20 - HN VAL 94 13.52 +/- 3.94 0.685% * 1.0058% (0.83 0.02 0.02) = 0.018% HG13 ILE 19 - HN VAL 105 15.25 +/- 4.73 1.630% * 0.1702% (0.14 0.02 0.02) = 0.007% HB2 LYS+ 20 - HN VAL 105 14.90 +/- 5.23 0.742% * 0.2511% (0.21 0.02 0.02) = 0.005% HG3 LYS+ 20 - HN VAL 94 14.52 +/- 4.13 0.496% * 0.3717% (0.31 0.02 0.02) = 0.005% HG3 LYS+ 20 - HN VAL 105 15.42 +/- 5.38 1.260% * 0.0928% (0.08 0.02 0.02) = 0.003% QB ALA 91 - HN VAL 105 14.20 +/- 3.19 0.296% * 0.2407% (0.20 0.02 0.02) = 0.002% HD3 LYS+ 20 - HN VAL 105 14.97 +/- 5.08 0.585% * 0.0928% (0.08 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN VAL 105 21.05 +/- 6.68 0.148% * 0.1823% (0.15 0.02 0.02) = 0.001% QG2 THR 39 - HN VAL 94 18.54 +/- 2.35 0.018% * 1.0799% (0.89 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN VAL 94 20.44 +/- 4.24 0.019% * 0.7303% (0.60 0.02 0.02) = 0.000% QG2 THR 39 - HN VAL 105 21.82 +/- 4.15 0.035% * 0.2696% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN VAL 94 43.75 +/- 8.69 0.000% * 1.0445% (0.86 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN VAL 105 37.05 +/- 5.91 0.000% * 0.2608% (0.21 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 3 structures by 0.25 A, kept. Peak 518 (1.86, 8.22, 121.46 ppm): 22 chemical-shift based assignments, quality = 0.433, support = 2.09, residual support = 7.45: O HB2 PRO 104 - HN VAL 105 2.96 +/- 0.89 72.928% * 15.9030% (0.21 2.13 2.87) = 53.795% kept HB3 LYS+ 72 - HN VAL 94 6.63 +/- 2.61 14.322% * 52.4995% (0.83 1.82 2.98) = 34.875% kept HD3 PRO 52 - HN VAL 94 5.54 +/- 1.30 9.634% * 25.2558% (0.27 2.69 43.15) = 11.286% kept HD3 PRO 52 - HN VAL 105 10.38 +/- 1.80 0.136% * 3.3027% (0.07 1.41 0.02) = 0.021% HB3 GLN 16 - HN VAL 94 9.97 +/- 2.40 2.065% * 0.1207% (0.17 0.02 8.03) = 0.012% HB2 PRO 104 - HN VAL 94 10.81 +/- 2.78 0.240% * 0.5977% (0.86 0.02 0.02) = 0.007% HB2 LYS+ 66 - HN VAL 94 10.58 +/- 2.32 0.157% * 0.3089% (0.44 0.02 0.02) = 0.002% HB3 LYS+ 72 - HN VAL 105 10.35 +/- 2.66 0.252% * 0.1437% (0.21 0.02 0.02) = 0.002% HB2 LYS+ 66 - HN VAL 105 14.93 +/- 3.64 0.065% * 0.0771% (0.11 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN VAL 94 13.65 +/- 2.67 0.014% * 0.3625% (0.52 0.02 0.02) = 0.000% HB3 PRO 59 - HN VAL 94 16.80 +/- 3.22 0.022% * 0.2127% (0.31 0.02 0.02) = 0.000% HB3 PRO 59 - HN VAL 105 18.41 +/- 3.96 0.059% * 0.0531% (0.08 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 94 17.02 +/- 3.22 0.015% * 0.1207% (0.17 0.02 0.02) = 0.000% HB3 GLN 16 - HN VAL 105 12.35 +/- 2.90 0.053% * 0.0301% (0.04 0.02 0.02) = 0.000% HB2 GLU- 10 - HN VAL 94 17.56 +/- 3.27 0.007% * 0.1916% (0.27 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 105 19.07 +/- 3.54 0.020% * 0.0301% (0.04 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN VAL 105 16.84 +/- 3.98 0.003% * 0.0905% (0.13 0.02 0.02) = 0.000% HB2 GLU- 10 - HN VAL 105 19.17 +/- 4.57 0.004% * 0.0478% (0.07 0.02 0.02) = 0.000% HG3 PRO 112 - HN VAL 105 18.51 +/- 2.89 0.003% * 0.0531% (0.08 0.02 0.02) = 0.000% HG3 PRO 112 - HN VAL 94 26.15 +/- 4.43 0.000% * 0.2127% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN VAL 94 44.49 +/- 8.86 0.000% * 0.3089% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN VAL 105 37.78 +/- 6.37 0.000% * 0.0771% (0.11 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 519 (0.83, 8.22, 121.46 ppm): 32 chemical-shift based assignments, quality = 0.789, support = 2.49, residual support = 9.04: QG1 VAL 94 - HN VAL 94 2.93 +/- 0.61 48.877% * 65.8677% (0.86 2.60 9.59) = 89.595% kept QB ALA 93 - HN VAL 94 2.99 +/- 0.38 42.241% * 6.9593% (0.15 1.54 3.83) = 8.181% kept HG LEU 74 - HN VAL 94 4.86 +/- 1.03 3.991% * 19.6568% (0.37 1.79 6.07) = 2.183% kept QG1 VAL 13 - HN VAL 94 8.64 +/- 2.94 0.922% * 0.5834% (0.99 0.02 0.02) = 0.015% QD2 LEU 17 - HN VAL 94 6.62 +/- 1.31 0.875% * 0.3782% (0.64 0.02 0.02) = 0.009% HG LEU 74 - HN VAL 105 9.42 +/- 1.96 0.201% * 1.0392% (0.09 0.38 0.02) = 0.006% QD2 LEU 67 - HN VAL 94 7.41 +/- 1.66 0.694% * 0.1626% (0.27 0.02 0.02) = 0.003% QD1 ILE 29 - HN VAL 105 17.24 +/- 5.60 0.546% * 0.1447% (0.24 0.02 0.02) = 0.002% QD2 LEU 17 - HN VAL 105 8.11 +/- 2.51 0.627% * 0.0944% (0.16 0.02 0.02) = 0.002% QG2 VAL 13 - HN VAL 94 10.02 +/- 2.66 0.112% * 0.4246% (0.72 0.02 0.02) = 0.001% QD2 LEU 90 - HN VAL 105 15.58 +/- 4.77 0.275% * 0.0768% (0.13 0.02 0.02) = 0.001% QD2 LEU 90 - HN VAL 94 10.14 +/- 1.83 0.060% * 0.3076% (0.52 0.02 0.02) = 0.001% QG1 VAL 94 - HN VAL 105 10.49 +/- 2.25 0.098% * 0.1266% (0.21 0.02 0.02) = 0.000% QD1 ILE 29 - HN VAL 94 16.47 +/- 3.76 0.019% * 0.5795% (0.98 0.02 0.02) = 0.000% QD1 ILE 100 - HN VAL 105 9.69 +/- 1.81 0.079% * 0.1345% (0.23 0.02 0.02) = 0.000% QG1 VAL 13 - HN VAL 105 11.41 +/- 2.29 0.045% * 0.1456% (0.25 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 105 9.05 +/- 1.91 0.131% * 0.0498% (0.08 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 94 10.54 +/- 1.37 0.027% * 0.1994% (0.34 0.02 0.02) = 0.000% QD1 ILE 100 - HN VAL 94 14.16 +/- 1.17 0.005% * 0.5387% (0.91 0.02 0.02) = 0.000% QG2 VAL 13 - HN VAL 105 12.70 +/- 2.47 0.025% * 0.1060% (0.18 0.02 0.02) = 0.000% QB ALA 93 - HN VAL 105 11.17 +/- 2.40 0.113% * 0.0225% (0.04 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 105 12.42 +/- 2.22 0.029% * 0.0406% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN VAL 105 17.08 +/- 3.41 0.004% * 0.0600% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN VAL 94 29.38 +/- 6.06 0.000% * 0.5397% (0.91 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN VAL 105 21.75 +/- 3.57 0.001% * 0.1347% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN VAL 94 28.97 +/- 5.88 0.000% * 0.4468% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN VAL 105 21.16 +/- 3.30 0.001% * 0.1115% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN VAL 94 25.11 +/- 4.49 0.000% * 0.2404% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN VAL 94 38.53 +/- 6.23 0.000% * 0.3782% (0.64 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN VAL 105 31.63 +/- 3.90 0.000% * 0.0944% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 94 38.24 +/- 6.55 0.000% * 0.2846% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 105 31.42 +/- 4.25 0.000% * 0.0710% (0.12 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 520 (8.21, 8.22, 121.46 ppm): 2 diagonal assignments: * HN VAL 94 - HN VAL 94 (0.93) kept HN VAL 105 - HN VAL 105 (0.24) kept Peak 521 (4.34, 8.22, 121.46 ppm): 24 chemical-shift based assignments, quality = 0.959, support = 2.89, residual support = 13.9: * O HA VAL 94 - HN VAL 94 2.87 +/- 0.06 68.255% * 26.4282% (0.99 1.93 9.59) = 55.608% kept HA VAL 73 - HN VAL 94 4.95 +/- 2.57 25.193% * 54.7125% (0.95 4.16 18.45) = 42.491% kept HD3 PRO 52 - HN VAL 94 5.54 +/- 1.30 4.213% * 13.4599% (0.36 2.69 43.15) = 1.748% kept HA VAL 73 - HN VAL 105 9.00 +/- 3.44 2.147% * 2.1964% (0.24 0.67 0.15) = 0.145% HD3 PRO 52 - HN VAL 105 10.38 +/- 1.80 0.123% * 1.7601% (0.09 1.41 0.02) = 0.007% HA1 GLY 26 - HN VAL 94 22.49 +/- 5.52 0.010% * 0.1553% (0.56 0.02 0.02) = 0.000% HA VAL 94 - HN VAL 105 13.38 +/- 2.46 0.016% * 0.0685% (0.25 0.02 0.02) = 0.000% HB THR 61 - HN VAL 94 16.69 +/- 3.39 0.004% * 0.2719% (0.98 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 94 18.27 +/- 4.45 0.010% * 0.0480% (0.17 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 22.51 +/- 4.90 0.004% * 0.0684% (0.25 0.02 0.02) = 0.000% HA MET 1 - HN VAL 94 27.68 +/- 7.15 0.002% * 0.1230% (0.44 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 105 19.03 +/- 6.16 0.013% * 0.0120% (0.04 0.02 0.02) = 0.000% HA HIS+ 3 - HN VAL 94 25.13 +/- 4.50 0.001% * 0.1885% (0.68 0.02 0.02) = 0.000% HA PRO 112 - HN VAL 94 26.09 +/- 4.44 0.001% * 0.1030% (0.37 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 105 22.75 +/- 6.86 0.002% * 0.0388% (0.14 0.02 0.02) = 0.000% HB THR 61 - HN VAL 105 19.95 +/- 4.20 0.001% * 0.0679% (0.24 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 105 22.71 +/- 6.72 0.002% * 0.0171% (0.06 0.02 0.02) = 0.000% HA PRO 112 - HN VAL 105 18.38 +/- 2.16 0.001% * 0.0257% (0.09 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN VAL 94 24.11 +/- 4.85 0.000% * 0.0480% (0.17 0.02 0.02) = 0.000% HA HIS+ 3 - HN VAL 105 25.70 +/- 5.73 0.000% * 0.0470% (0.17 0.02 0.02) = 0.000% HA MET 1 - HN VAL 105 27.96 +/- 7.31 0.000% * 0.0307% (0.11 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN VAL 105 24.63 +/- 6.35 0.001% * 0.0120% (0.04 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 94 37.35 +/- 6.43 0.000% * 0.0936% (0.34 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 105 30.44 +/- 4.24 0.000% * 0.0234% (0.08 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.55, 8.22, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.272, support = 3.36, residual support = 19.2: HA VAL 73 - HN VAL 94 4.95 +/- 2.57 46.263% * 28.0887% (0.18 4.16 18.45) = 61.374% kept HA LYS+ 72 - HN VAL 94 7.10 +/- 2.64 10.954% * 40.0406% (0.60 1.73 2.98) = 20.716% kept HD3 PRO 52 - HN VAL 94 5.54 +/- 1.30 14.300% * 24.8238% (0.24 2.69 43.15) = 16.766% kept HA VAL 73 - HN VAL 105 9.00 +/- 3.44 12.989% * 1.1276% (0.04 0.67 0.15) = 0.692% HA LEU 17 - HN VAL 94 7.24 +/- 2.08 9.632% * 0.6618% (0.86 0.02 0.02) = 0.301% HD3 PRO 52 - HN VAL 105 10.38 +/- 1.80 0.790% * 3.2462% (0.06 1.41 0.02) = 0.121% HA LYS+ 72 - HN VAL 105 10.14 +/- 3.39 4.086% * 0.1155% (0.15 0.02 0.02) = 0.022% HA LEU 17 - HN VAL 105 10.66 +/- 2.38 0.358% * 0.1652% (0.21 0.02 0.02) = 0.003% HA THR 79 - HN VAL 94 13.59 +/- 2.20 0.052% * 0.6842% (0.89 0.02 0.02) = 0.002% HA THR 79 - HN VAL 105 13.12 +/- 3.58 0.141% * 0.1708% (0.22 0.02 0.02) = 0.001% HA LYS+ 78 - HN VAL 94 13.82 +/- 2.73 0.093% * 0.1510% (0.20 0.02 0.02) = 0.001% HA LYS+ 78 - HN VAL 105 11.54 +/- 4.04 0.276% * 0.0377% (0.05 0.02 0.02) = 0.000% HA GLU- 10 - HN VAL 94 17.17 +/- 3.26 0.013% * 0.4319% (0.56 0.02 0.02) = 0.000% HA GLU- 10 - HN VAL 105 18.72 +/- 3.94 0.026% * 0.1078% (0.14 0.02 0.02) = 0.000% HA LEU 9 - HN VAL 105 20.76 +/- 4.90 0.022% * 0.0294% (0.04 0.02 0.02) = 0.000% HA LEU 9 - HN VAL 94 19.79 +/- 3.42 0.005% * 0.1177% (0.15 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 1 structures by 0.06 A, kept. Peak 523 (2.88, 8.22, 121.46 ppm): 6 chemical-shift based assignments, quality = 0.919, support = 2.68, residual support = 42.7: HD3 PRO 52 - HN VAL 94 5.54 +/- 1.30 90.069% * 87.3542% (0.93 2.69 43.15) = 98.943% kept HD3 PRO 52 - HN VAL 105 10.38 +/- 1.80 7.283% * 11.4232% (0.23 1.41 0.02) = 1.046% kept HA1 GLY 58 - HN VAL 94 13.76 +/- 2.34 0.804% * 0.5028% (0.72 0.02 0.02) = 0.005% HB2 HIS+ 98 - HN VAL 94 13.32 +/- 1.90 0.760% * 0.4756% (0.68 0.02 0.02) = 0.005% HA1 GLY 58 - HN VAL 105 15.72 +/- 3.92 0.811% * 0.1255% (0.18 0.02 0.02) = 0.001% HB2 HIS+ 98 - HN VAL 105 15.65 +/- 2.65 0.273% * 0.1187% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.21 A, kept. Peak 524 (1.76, 8.22, 121.46 ppm): 18 chemical-shift based assignments, quality = 0.981, support = 1.91, residual support = 9.51: * O HB VAL 94 - HN VAL 94 2.55 +/- 0.56 86.904% * 71.4724% (0.99 1.93 9.59) = 99.236% kept HD3 PRO 52 - HN VAL 94 5.54 +/- 1.30 2.049% * 22.0150% (0.22 2.69 43.15) = 0.721% HB3 GLU- 50 - HN VAL 94 8.79 +/- 3.34 9.493% * 0.2290% (0.31 0.02 0.02) = 0.035% HD3 PRO 52 - HN VAL 105 10.38 +/- 1.80 0.129% * 2.8789% (0.05 1.41 0.02) = 0.006% HB3 GLU- 50 - HN VAL 105 13.31 +/- 3.48 0.940% * 0.0572% (0.08 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN VAL 94 9.60 +/- 2.44 0.127% * 0.3904% (0.52 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN VAL 105 10.72 +/- 3.55 0.255% * 0.0975% (0.13 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN VAL 94 13.71 +/- 2.38 0.013% * 0.7354% (0.98 0.02 0.02) = 0.000% HB VAL 94 - HN VAL 105 12.03 +/- 2.60 0.040% * 0.1852% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN VAL 105 11.03 +/- 1.59 0.027% * 0.1049% (0.14 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN VAL 94 21.77 +/- 4.08 0.002% * 0.7403% (0.99 0.02 0.02) = 0.000% HG2 PRO 31 - HN VAL 94 18.44 +/- 5.23 0.009% * 0.1145% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN VAL 105 16.65 +/- 3.89 0.005% * 0.1836% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN VAL 94 20.09 +/- 3.47 0.001% * 0.4201% (0.56 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN VAL 105 22.54 +/- 5.78 0.001% * 0.1848% (0.25 0.02 0.02) = 0.000% HG2 PRO 31 - HN VAL 105 20.04 +/- 5.93 0.005% * 0.0286% (0.04 0.02 0.02) = 0.000% HB3 PRO 116 - HN VAL 105 26.25 +/- 4.52 0.001% * 0.0324% (0.04 0.02 0.02) = 0.000% HB3 PRO 116 - HN VAL 94 33.67 +/- 6.69 0.000% * 0.1299% (0.17 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 525 (8.81, 8.82, 121.40 ppm): 1 diagonal assignment: * HN LYS+ 32 - HN LYS+ 32 (0.89) kept Peak 526 (4.96, 8.82, 121.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 527 (1.98, 8.82, 121.40 ppm): 10 chemical-shift based assignments, quality = 0.528, support = 0.0198, residual support = 0.0198: HD3 PRO 52 - HN LYS+ 32 15.67 +/- 1.71 26.844% * 8.0689% (0.34 0.02 0.02) = 24.612% kept HG3 PRO 104 - HN LYS+ 32 18.43 +/- 3.35 9.477% * 21.8651% (0.92 0.02 0.02) = 23.546% kept HB VAL 13 - HN LYS+ 32 16.80 +/- 3.19 18.935% * 8.0796% (0.34 0.02 0.02) = 17.384% kept HB2 LYS+ 108 - HN LYS+ 32 24.90 +/- 7.24 5.893% * 21.2425% (0.89 0.02 0.02) = 14.224% kept HB2 HIS+ 14 - HN LYS+ 32 16.95 +/- 3.06 20.163% * 4.1482% (0.17 0.02 0.02) = 9.504% kept HB VAL 105 - HN LYS+ 32 20.04 +/- 5.92 13.425% * 3.6547% (0.15 0.02 0.02) = 5.575% kept HB3 GLU- 109 - HN LYS+ 32 26.00 +/- 7.68 2.620% * 10.6193% (0.45 0.02 0.02) = 3.161% kept HG3 PRO 116 - HN LYS+ 32 34.50 +/-11.89 1.382% * 7.3107% (0.31 0.02 0.02) = 1.148% kept HG2 PRO 86 - HN LYS+ 32 29.38 +/- 5.17 1.085% * 5.2734% (0.22 0.02 0.02) = 0.650% HB VAL 122 - HN LYS+ 32 49.30 +/-14.99 0.176% * 9.7377% (0.41 0.02 0.02) = 0.194% Distance limit 4.35 A violated in 20 structures by 7.34 A, eliminated. Peak unassigned. Peak 528 (1.58, 8.82, 121.40 ppm): 13 chemical-shift based assignments, quality = 0.809, support = 2.67, residual support = 13.9: O HB3 LYS+ 32 - HN LYS+ 32 3.46 +/- 0.48 57.157% * 38.0655% (0.76 2.73 17.46) = 61.706% kept * O HB2 PRO 31 - HN LYS+ 32 3.93 +/- 0.13 24.579% * 46.7640% (1.00 2.56 6.53) = 32.599% kept HD3 LYS+ 32 - HN LYS+ 32 4.95 +/- 0.95 15.009% * 13.3237% (0.28 2.63 17.46) = 5.671% kept HB ILE 19 - HN LYS+ 32 7.85 +/- 2.18 2.225% * 0.3274% (0.89 0.02 0.02) = 0.021% HG13 ILE 29 - HN LYS+ 32 7.78 +/- 1.45 0.941% * 0.1015% (0.28 0.02 0.02) = 0.003% HD3 LYS+ 60 - HN LYS+ 32 22.01 +/- 5.61 0.024% * 0.2923% (0.80 0.02 0.02) = 0.000% HG LEU 17 - HN LYS+ 32 15.15 +/- 1.14 0.010% * 0.3166% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LYS+ 32 22.21 +/- 5.08 0.009% * 0.3370% (0.92 0.02 0.02) = 0.000% QG2 THR 24 - HN LYS+ 32 14.51 +/- 1.56 0.017% * 0.0722% (0.20 0.02 0.02) = 0.000% HB3 LEU 17 - HN LYS+ 32 14.05 +/- 1.31 0.016% * 0.0722% (0.20 0.02 0.02) = 0.000% HB3 LEU 90 - HN LYS+ 32 23.94 +/- 5.61 0.003% * 0.1370% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 32 15.67 +/- 1.71 0.008% * 0.0535% (0.15 0.02 0.02) = 0.000% HB3 LEU 9 - HN LYS+ 32 22.74 +/- 4.74 0.003% * 0.1370% (0.37 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.46, 8.82, 121.40 ppm): 12 chemical-shift based assignments, quality = 0.96, support = 2.96, residual support = 17.5: * O HA LYS+ 32 - HN LYS+ 32 2.88 +/- 0.03 99.940% * 95.2632% (0.96 2.96 17.46) = 100.000% kept HA GLU- 50 - HN LYS+ 32 13.73 +/- 2.96 0.019% * 0.6158% (0.92 0.02 0.02) = 0.000% HA ALA 103 - HN LYS+ 32 18.97 +/- 5.02 0.007% * 0.6310% (0.94 0.02 0.02) = 0.000% HA ILE 100 - HN LYS+ 32 19.29 +/- 3.64 0.006% * 0.6671% (1.00 0.02 0.02) = 0.000% HA ILE 101 - HN LYS+ 32 18.14 +/- 3.45 0.005% * 0.6656% (0.99 0.02 0.02) = 0.000% HA VAL 99 - HN LYS+ 32 18.82 +/- 3.90 0.005% * 0.5341% (0.80 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 32 18.21 +/- 2.76 0.003% * 0.4267% (0.64 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 32 15.67 +/- 1.71 0.005% * 0.1936% (0.29 0.02 0.02) = 0.000% HA LYS+ 111 - HN LYS+ 32 28.64 +/- 9.67 0.004% * 0.0903% (0.13 0.02 0.02) = 0.000% HB THR 24 - HN LYS+ 32 17.23 +/- 1.95 0.003% * 0.1029% (0.15 0.02 0.02) = 0.000% HA PRO 86 - HN LYS+ 32 29.01 +/- 5.62 0.000% * 0.6612% (0.99 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 32 22.88 +/- 2.59 0.001% * 0.1485% (0.22 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 530 (4.73, 8.82, 121.40 ppm): 7 chemical-shift based assignments, quality = 0.683, support = 2.56, residual support = 6.53: * O HA PRO 31 - HN LYS+ 32 2.15 +/- 0.00 99.715% * 96.4353% (0.68 2.56 6.53) = 99.999% kept HA2 GLY 30 - HN LYS+ 32 5.75 +/- 0.11 0.275% * 0.4505% (0.41 0.02 1.09) = 0.001% HA VAL 40 - HN LYS+ 32 12.47 +/- 2.61 0.007% * 0.5766% (0.52 0.02 0.02) = 0.000% HA HIS+ 7 - HN LYS+ 32 23.78 +/- 6.35 0.002% * 1.0742% (0.98 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 32 15.67 +/- 1.71 0.001% * 0.1783% (0.16 0.02 0.02) = 0.000% HA HIS+ 5 - HN LYS+ 32 26.35 +/- 6.32 0.000% * 0.6204% (0.56 0.02 0.02) = 0.000% HA MET 118 - HN LYS+ 32 39.70 +/-12.44 0.000% * 0.6647% (0.60 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 531 (8.99, 8.82, 121.40 ppm): 2 chemical-shift based assignments, quality = 0.335, support = 0.02, residual support = 0.02: HN LEU 17 - HN LYS+ 32 14.16 +/- 1.40 63.347% * 62.7667% (0.37 0.02 0.02) = 74.447% kept HN MET 97 - HN LYS+ 32 16.80 +/- 4.70 36.653% * 37.2333% (0.22 0.02 0.02) = 25.553% kept Distance limit 4.42 A violated in 20 structures by 8.22 A, eliminated. Peak unassigned. Peak 532 (7.31, 8.82, 121.40 ppm): 8 chemical-shift based assignments, quality = 0.683, support = 2.08, residual support = 16.3: QD PHE 34 - HN LYS+ 32 5.05 +/- 0.65 31.515% * 55.8495% (0.86 2.33 16.30) = 60.338% kept QE PHE 34 - HN LYS+ 32 4.58 +/- 1.31 50.155% * 13.9061% (0.41 1.22 16.30) = 23.910% kept HZ PHE 34 - HN LYS+ 32 6.00 +/- 1.83 16.280% * 28.1648% (0.41 2.47 16.30) = 15.718% kept HN VAL 47 - HN LYS+ 32 12.52 +/- 4.05 1.680% * 0.5111% (0.92 0.02 0.02) = 0.029% HN ILE 48 - HN LYS+ 32 13.46 +/- 3.33 0.236% * 0.2913% (0.52 0.02 0.02) = 0.002% HE21 GLN 16 - HN LYS+ 32 15.23 +/- 1.49 0.079% * 0.5153% (0.93 0.02 0.02) = 0.001% HZ2 TRP 51 - HN LYS+ 32 17.05 +/- 3.12 0.052% * 0.2276% (0.41 0.02 0.02) = 0.000% HN ARG+ 84 - HN LYS+ 32 25.70 +/- 3.46 0.003% * 0.5343% (0.96 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.01 A, kept. Peak 535 (0.94, 8.31, 121.53 ppm): 12 chemical-shift based assignments, quality = 0.44, support = 2.82, residual support = 8.54: * QG2 VAL 99 - HN VAL 99 3.22 +/- 0.49 92.681% * 89.4360% (0.44 2.83 8.55) = 99.950% kept QG2 VAL 73 - HN VAL 99 8.98 +/- 2.26 3.182% * 0.5832% (0.41 0.02 0.02) = 0.022% QD1 LEU 17 - HN VAL 99 7.90 +/- 1.24 1.017% * 1.2305% (0.85 0.02 1.86) = 0.015% QD1 ILE 100 - HN VAL 99 6.75 +/- 0.75 2.584% * 0.1760% (0.12 0.02 10.55) = 0.005% HG LEU 74 - HN VAL 99 9.15 +/- 0.93 0.321% * 0.8750% (0.61 0.02 0.02) = 0.003% QG1 VAL 105 - HN VAL 99 11.65 +/- 2.59 0.114% * 1.2554% (0.87 0.02 0.02) = 0.002% HG12 ILE 68 - HN VAL 99 12.44 +/- 2.21 0.059% * 1.1666% (0.81 0.02 0.02) = 0.001% QG2 VAL 62 - HN VAL 99 15.09 +/- 2.86 0.019% * 1.2305% (0.85 0.02 0.02) = 0.000% QG2 ILE 29 - HN VAL 99 15.52 +/- 2.97 0.017% * 1.1666% (0.81 0.02 0.02) = 0.000% HG12 ILE 29 - HN VAL 99 18.80 +/- 3.55 0.006% * 1.2554% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN VAL 99 22.69 +/- 2.93 0.001% * 1.0416% (0.72 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN VAL 99 41.24 +/- 9.13 0.000% * 0.5832% (0.41 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 536 (2.18, 8.31, 121.53 ppm): 12 chemical-shift based assignments, quality = 0.828, support = 0.978, residual support = 2.83: HG3 GLN 16 - HN VAL 99 6.62 +/- 3.36 37.132% * 38.2040% (0.78 0.86 2.84) = 51.711% kept HG2 GLN 16 - HN VAL 99 6.87 +/- 3.21 23.413% * 55.9501% (0.89 1.12 2.84) = 47.752% kept HB3 GLU- 75 - HN VAL 99 8.75 +/- 4.29 34.100% * 0.3611% (0.32 0.02 0.02) = 0.449% HD3 PRO 52 - HN VAL 99 8.88 +/- 1.18 1.847% * 0.4839% (0.43 0.02 0.02) = 0.033% HG3 GLU- 54 - HN VAL 99 12.55 +/- 3.39 2.257% * 0.2026% (0.18 0.02 0.02) = 0.017% HB2 ASP- 82 - HN VAL 99 15.41 +/- 4.26 0.324% * 1.0213% (0.90 0.02 0.02) = 0.012% HG2 GLN 102 - HN VAL 99 11.23 +/- 0.93 0.298% * 1.0145% (0.90 0.02 0.02) = 0.011% HG2 PRO 104 - HN VAL 99 11.65 +/- 2.20 0.438% * 0.6621% (0.58 0.02 0.02) = 0.011% HB3 PRO 104 - HN VAL 99 13.36 +/- 2.03 0.144% * 0.9878% (0.87 0.02 0.02) = 0.005% HA1 GLY 58 - HN VAL 99 17.72 +/- 2.35 0.030% * 0.2986% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN VAL 99 24.60 +/- 6.70 0.017% * 0.3159% (0.28 0.02 0.02) = 0.000% HG2 MET 126 - HN VAL 99 56.08 +/-10.50 0.000% * 0.4982% (0.44 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 10 structures by 2.04 A, eliminated. Peak unassigned. Peak 537 (4.90, 8.31, 121.53 ppm): 5 chemical-shift based assignments, quality = 0.251, support = 2.93, residual support = 8.77: * O HA HIS+ 98 - HN VAL 99 2.32 +/- 0.16 99.901% * 95.5856% (0.25 2.93 8.77) = 99.999% kept HA ILE 19 - HN VAL 99 12.42 +/- 3.18 0.075% * 0.9652% (0.37 0.02 0.02) = 0.001% HA GLN 102 - HN VAL 99 9.67 +/- 0.49 0.020% * 0.9652% (0.37 0.02 0.02) = 0.000% HA SER 69 - HN VAL 99 14.94 +/- 2.05 0.002% * 1.5188% (0.58 0.02 0.02) = 0.000% HA ALA 33 - HN VAL 99 19.40 +/- 4.30 0.002% * 0.9652% (0.37 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 538 (3.15, 8.31, 121.53 ppm): 11 chemical-shift based assignments, quality = 0.69, support = 2.93, residual support = 8.77: * HB3 HIS+ 98 - HN VAL 99 4.11 +/- 0.69 90.951% * 95.5580% (0.69 2.93 8.77) = 99.923% kept HD2 ARG+ 53 - HN VAL 99 10.01 +/- 3.06 5.642% * 0.8237% (0.87 0.02 0.02) = 0.053% HD3 PRO 52 - HN VAL 99 8.88 +/- 1.18 1.601% * 0.8531% (0.90 0.02 0.02) = 0.016% HB3 PHE 34 - HN VAL 99 19.01 +/- 5.39 0.672% * 0.5177% (0.55 0.02 0.02) = 0.004% HE3 LYS+ 72 - HN VAL 99 14.11 +/- 4.32 0.883% * 0.2373% (0.25 0.02 0.02) = 0.002% HD3 PRO 35 - HN VAL 99 20.22 +/- 4.83 0.068% * 0.8535% (0.90 0.02 0.02) = 0.001% HE3 LYS+ 108 - HN VAL 99 18.72 +/- 4.45 0.060% * 0.2634% (0.28 0.02 0.02) = 0.000% HD3 ARG+ 84 - HN VAL 99 17.18 +/- 3.42 0.049% * 0.2634% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN VAL 99 19.83 +/- 4.72 0.044% * 0.1689% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 99 17.72 +/- 2.35 0.028% * 0.1975% (0.21 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN VAL 99 35.67 +/- 7.72 0.001% * 0.2634% (0.28 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 539 (2.89, 8.31, 121.53 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 2.93, residual support = 8.77: * HB2 HIS+ 98 - HN VAL 99 4.27 +/- 0.39 97.993% * 98.6055% (0.72 2.93 8.77) = 99.984% kept HD3 PRO 52 - HN VAL 99 8.88 +/- 1.18 1.978% * 0.7888% (0.85 0.02 0.02) = 0.016% HA1 GLY 58 - HN VAL 99 17.72 +/- 2.35 0.029% * 0.6056% (0.65 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 0 structures by 0.00 A, kept. Peak 540 (1.68, 8.31, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.903, support = 2.91, residual support = 8.54: * O HB VAL 99 - HN VAL 99 3.56 +/- 0.41 97.434% * 96.6015% (0.90 2.91 8.55) = 99.989% kept HB3 GLU- 18 - HN VAL 99 11.65 +/- 2.78 0.992% * 0.5762% (0.78 0.02 0.02) = 0.006% HB2 GLU- 18 - HN VAL 99 11.51 +/- 2.53 0.466% * 0.5549% (0.75 0.02 0.02) = 0.003% HD3 PRO 52 - HN VAL 99 8.88 +/- 1.18 0.790% * 0.1245% (0.17 0.02 0.02) = 0.001% HD3 LYS+ 55 - HN VAL 99 14.33 +/- 2.04 0.099% * 0.6643% (0.90 0.02 0.02) = 0.001% HG2 LYS+ 66 - HN VAL 99 14.77 +/- 2.17 0.061% * 0.4297% (0.58 0.02 0.02) = 0.000% HD3 LYS+ 66 - HN VAL 99 15.04 +/- 2.30 0.054% * 0.3233% (0.44 0.02 0.02) = 0.000% HB2 HIS+ 8 - HN VAL 99 16.77 +/- 6.23 0.086% * 0.1479% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN VAL 99 16.70 +/- 2.89 0.018% * 0.1479% (0.20 0.02 0.02) = 0.000% HB3 MET 126 - HN VAL 99 55.28 +/-10.85 0.000% * 0.4297% (0.58 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 541 (0.58, 8.31, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.405, support = 0.798, residual support = 5.86: QD1 ILE 101 - HN VAL 99 4.15 +/- 0.84 99.976% * 95.9023% (0.41 0.80 5.86) = 99.999% kept QD1 LEU 23 - HN VAL 99 18.98 +/- 3.55 0.024% * 4.0977% (0.69 0.02 0.02) = 0.001% Distance limit 5.13 A violated in 0 structures by 0.05 A, kept. Peak 542 (4.98, 8.31, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.454, support = 0.02, residual support = 0.02: HA ILE 68 - HN VAL 99 12.93 +/- 1.36 82.133% * 75.0260% (0.48 0.02 0.02) = 93.248% kept HA PHE 34 - HN VAL 99 19.34 +/- 4.78 17.867% * 24.9740% (0.16 0.02 0.02) = 6.752% kept Distance limit 4.12 A violated in 20 structures by 8.24 A, eliminated. Peak unassigned. Peak 543 (4.76, 8.46, 121.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 544 (4.35, 8.46, 121.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (8.08, 8.09, 121.23 ppm): 3 diagonal assignments: * HN LYS+ 110 - HN LYS+ 110 (0.86) kept HN HIS+ 5 - HN HIS+ 5 (0.59) kept HE22 GLN 16 - HE22 GLN 16 (0.12) kept Peak 546 (1.61, 8.09, 121.23 ppm): 36 chemical-shift based assignments, quality = 0.464, support = 4.86, residual support = 71.1: HB3 LEU 17 - HE22 GLN 16 3.59 +/- 1.17 41.298% * 29.0519% (0.25 6.75 71.67) = 56.682% kept HG2 LYS+ 110 - HN LYS+ 110 4.35 +/- 0.46 13.793% * 28.9893% (0.87 1.93 2.91) = 18.891% kept * HG3 LYS+ 110 - HN LYS+ 110 4.47 +/- 0.52 12.835% * 28.9591% (0.87 1.93 2.91) = 17.560% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 18.189% * 4.7792% (0.04 6.79 708.91) = 4.107% kept HG12 ILE 101 - HE22 GLN 16 5.64 +/- 1.85 13.364% * 4.3696% (0.13 2.01 9.27) = 2.759% kept HG3 LYS+ 110 - HN HIS+ 5 26.68 +/-12.81 0.057% * 0.2215% (0.64 0.02 0.02) = 0.001% HD3 LYS+ 32 - HE22 GLN 16 14.52 +/- 3.10 0.114% * 0.0800% (0.23 0.02 0.02) = 0.000% HB ILE 100 - HN LYS+ 110 16.56 +/- 5.51 0.032% * 0.1582% (0.46 0.02 0.02) = 0.000% HB ILE 100 - HE22 GLN 16 11.00 +/- 2.12 0.091% * 0.0469% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE22 GLN 16 14.64 +/- 3.02 0.097% * 0.0367% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN HIS+ 5 27.06 +/-12.46 0.015% * 0.2210% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LYS+ 110 18.17 +/- 7.41 0.012% * 0.2408% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LYS+ 110 27.05 +/- 8.21 0.015% * 0.1236% (0.36 0.02 0.02) = 0.000% HB3 LEU 17 - HN LYS+ 110 20.37 +/- 3.95 0.006% * 0.2902% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HE22 GLN 16 12.05 +/- 1.90 0.032% * 0.0434% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LYS+ 110 27.33 +/- 8.11 0.004% * 0.2697% (0.78 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE22 GLN 16 15.88 +/- 3.18 0.012% * 0.0714% (0.21 0.02 0.02) = 0.000% HG12 ILE 101 - HN LYS+ 110 18.23 +/- 3.78 0.005% * 0.1464% (0.42 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 110 28.81 +/- 8.99 0.004% * 0.1236% (0.36 0.02 0.02) = 0.000% HB ILE 100 - HN HIS+ 5 22.32 +/- 7.61 0.005% * 0.1166% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE22 GLN 16 21.05 +/- 4.58 0.004% * 0.0892% (0.26 0.02 0.02) = 0.000% HB3 LEU 17 - HN HIS+ 5 23.04 +/- 3.45 0.001% * 0.2138% (0.62 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN HIS+ 5 27.60 +/- 8.92 0.001% * 0.1774% (0.51 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE22 GLN 16 21.25 +/- 4.25 0.003% * 0.0890% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN HIS+ 5 26.88 +/- 6.21 0.001% * 0.1987% (0.58 0.02 0.02) = 0.000% HG12 ILE 101 - HN HIS+ 5 22.89 +/- 4.96 0.001% * 0.1078% (0.31 0.02 0.02) = 0.000% HB2 LEU 67 - HN HIS+ 5 28.97 +/- 6.14 0.001% * 0.1078% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN HIS+ 5 26.84 +/- 6.13 0.001% * 0.0911% (0.26 0.02 0.02) = 0.000% HG LEU 23 - HE22 GLN 16 19.69 +/- 1.31 0.002% * 0.0367% (0.11 0.02 0.02) = 0.000% HG LEU 23 - HN HIS+ 5 28.86 +/- 8.09 0.001% * 0.0911% (0.26 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 110 20.90 +/- 2.58 0.001% * 0.0475% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN HIS+ 5 47.33 +/-16.89 0.001% * 0.0831% (0.24 0.02 0.02) = 0.000% HB2 LEU 67 - HN LYS+ 110 27.22 +/- 4.61 0.000% * 0.1464% (0.42 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 5 24.34 +/- 2.99 0.001% * 0.0350% (0.10 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN LYS+ 110 30.80 +/- 3.57 0.000% * 0.1129% (0.33 0.02 0.02) = 0.000% HD2 LYS+ 120 - HE22 GLN 16 42.98 +/- 9.93 0.000% * 0.0335% (0.10 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.07, 8.08, 121.15 ppm): 3 diagonal assignments: * HN HIS+ 5 - HN HIS+ 5 (0.83) kept HN LYS+ 110 - HN LYS+ 110 (0.68) kept HE22 GLN 16 - HE22 GLN 16 (0.15) kept Peak 548 (2.21, 8.08, 121.15 ppm): 42 chemical-shift based assignments, quality = 0.468, support = 4.73, residual support = 204.2: * HG3 GLU- 109 - HN LYS+ 110 4.44 +/- 0.67 9.144% * 59.5342% (0.93 2.91 8.76) = 45.029% kept O HG2 GLN 16 - HE22 GLN 16 2.93 +/- 0.45 68.351% * 5.2597% (0.04 6.15 74.32) = 29.737% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 13.033% * 21.2823% (0.14 6.79 708.91) = 22.943% kept HB3 PRO 52 - HE22 GLN 16 6.52 +/- 1.87 6.799% * 3.9040% (0.15 1.17 708.91) = 2.195% kept HG3 GLU- 75 - HE22 GLN 16 9.79 +/- 2.27 0.267% * 2.5157% (0.09 1.29 0.19) = 0.055% HG3 GLU- 107 - HN LYS+ 110 8.75 +/- 1.44 0.862% * 0.3607% (0.82 0.02 0.02) = 0.026% HG3 GLU- 54 - HE22 GLN 16 10.54 +/- 2.47 0.583% * 0.1166% (0.27 0.02 0.02) = 0.006% HB2 GLU- 50 - HE22 GLN 16 8.20 +/- 1.90 0.493% * 0.1096% (0.25 0.02 0.02) = 0.004% HB2 LYS+ 113 - HN LYS+ 110 10.71 +/- 1.47 0.063% * 0.3458% (0.79 0.02 0.02) = 0.002% HG3 GLU- 107 - HN HIS+ 5 25.59 +/-10.89 0.057% * 0.3229% (0.74 0.02 0.02) = 0.002% HB3 PRO 104 - HE22 GLN 16 9.76 +/- 2.17 0.300% * 0.0195% (0.04 0.02 0.02) = 0.000% HG3 GLU- 109 - HN HIS+ 5 25.60 +/-11.93 0.009% * 0.3656% (0.83 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 110 25.07 +/- 5.76 0.009% * 0.1490% (0.34 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 110 23.93 +/- 5.17 0.002% * 0.3746% (0.86 0.02 0.02) = 0.000% HG3 GLU- 75 - HN LYS+ 110 19.21 +/- 5.03 0.004% * 0.1333% (0.30 0.02 0.02) = 0.000% HG3 GLU- 54 - HN LYS+ 110 22.45 +/- 4.13 0.001% * 0.3987% (0.91 0.02 0.02) = 0.000% HG3 GLU- 107 - HE22 GLN 16 16.47 +/- 2.29 0.004% * 0.1055% (0.24 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.006% * 0.0436% (0.10 0.02 0.02) = 0.000% HB3 PRO 104 - HN LYS+ 110 16.34 +/- 1.89 0.004% * 0.0666% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 110 21.22 +/- 3.18 0.001% * 0.2272% (0.52 0.02 0.02) = 0.000% HG3 GLU- 109 - HE22 GLN 16 19.47 +/- 3.20 0.002% * 0.1195% (0.27 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 110 20.90 +/- 2.58 0.001% * 0.2144% (0.49 0.02 0.02) = 0.000% HB2 GLU- 50 - HN HIS+ 5 24.89 +/- 4.48 0.001% * 0.3353% (0.77 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN HIS+ 5 31.70 +/-12.20 0.000% * 0.3095% (0.71 0.02 0.02) = 0.000% HG3 MET 118 - HN LYS+ 110 23.97 +/- 2.76 0.000% * 0.2794% (0.64 0.02 0.02) = 0.000% HG2 GLN 16 - HN LYS+ 110 20.48 +/- 3.71 0.002% * 0.0584% (0.13 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 5 24.34 +/- 2.99 0.000% * 0.1919% (0.44 0.02 0.02) = 0.000% HG3 GLU- 54 - HN HIS+ 5 28.07 +/- 4.93 0.000% * 0.3568% (0.81 0.02 0.02) = 0.000% HB3 PRO 52 - HN HIS+ 5 25.56 +/- 3.11 0.000% * 0.2034% (0.46 0.02 0.02) = 0.000% HG2 GLN 16 - HN HIS+ 5 21.01 +/- 2.83 0.001% * 0.0523% (0.12 0.02 0.02) = 0.000% HG3 GLU- 75 - HN HIS+ 5 25.79 +/- 5.98 0.000% * 0.1193% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 113 - HE22 GLN 16 26.42 +/- 5.56 0.000% * 0.1011% (0.23 0.02 0.02) = 0.000% HB3 PRO 104 - HN HIS+ 5 25.54 +/- 4.77 0.000% * 0.0596% (0.14 0.02 0.02) = 0.000% HA1 GLY 58 - HN HIS+ 5 30.29 +/- 3.87 0.000% * 0.1334% (0.30 0.02 0.02) = 0.000% HG3 MET 118 - HN HIS+ 5 41.86 +/-15.08 0.000% * 0.2500% (0.57 0.02 0.02) = 0.000% HG3 MET 126 - HN HIS+ 5 60.05 +/-20.91 0.000% * 0.3789% (0.87 0.02 0.02) = 0.000% HG3 MET 118 - HE22 GLN 16 37.09 +/- 8.33 0.000% * 0.0817% (0.19 0.02 0.02) = 0.000% HG2 MET 126 - HN HIS+ 5 60.15 +/-20.82 0.000% * 0.2344% (0.54 0.02 0.02) = 0.000% HG3 MET 126 - HN LYS+ 110 46.75 +/- 6.49 0.000% * 0.4233% (0.97 0.02 0.02) = 0.000% HG2 MET 126 - HN LYS+ 110 46.87 +/- 6.15 0.000% * 0.2619% (0.60 0.02 0.02) = 0.000% HG3 MET 126 - HE22 GLN 16 57.73 +/-11.35 0.000% * 0.1238% (0.28 0.02 0.02) = 0.000% HG2 MET 126 - HE22 GLN 16 57.85 +/-11.20 0.000% * 0.0766% (0.17 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.22, 8.08, 121.15 ppm): 51 chemical-shift based assignments, quality = 0.833, support = 2.28, residual support = 31.1: * O HA LYS+ 110 - HN LYS+ 110 2.68 +/- 0.28 52.114% * 30.6779% (0.99 1.61 2.91) = 51.379% kept O HA GLU- 109 - HN LYS+ 110 2.96 +/- 0.58 37.819% * 36.9260% (0.72 2.68 8.76) = 44.880% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 6.753% * 16.7094% (0.13 6.79 708.91) = 3.626% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 0.434% * 7.5952% (0.10 3.98 3.84) = 0.106% HA LYS+ 108 - HN LYS+ 110 5.33 +/- 0.91 1.885% * 0.0846% (0.22 0.02 0.02) = 0.005% HA GLU- 54 - HE22 GLN 16 10.27 +/- 1.90 0.485% * 0.0807% (0.21 0.02 0.02) = 0.001% HB3 HIS+ 14 - HE22 GLN 16 8.13 +/- 1.16 0.217% * 0.0890% (0.23 0.02 3.28) = 0.001% HA HIS+ 8 - HN HIS+ 5 8.50 +/- 0.93 0.065% * 0.2064% (0.54 0.02 0.02) = 0.000% HA ALA 11 - HN HIS+ 5 13.88 +/- 2.47 0.016% * 0.3052% (0.79 0.02 0.02) = 0.000% HA HIS+ 8 - HN LYS+ 110 23.87 +/-11.67 0.019% * 0.2306% (0.60 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 110 26.94 +/- 6.74 0.036% * 0.0948% (0.25 0.02 0.02) = 0.000% HA GLU- 12 - HE22 GLN 16 9.92 +/- 1.46 0.030% * 0.1102% (0.29 0.02 0.02) = 0.000% HA SER 49 - HE22 GLN 16 10.58 +/- 1.96 0.026% * 0.0850% (0.22 0.02 0.02) = 0.000% HB3 SER 49 - HE22 GLN 16 10.47 +/- 1.54 0.018% * 0.1109% (0.29 0.02 0.02) = 0.000% HA LYS+ 110 - HN HIS+ 5 26.57 +/-12.25 0.005% * 0.3403% (0.88 0.02 0.02) = 0.000% HA LYS+ 108 - HN HIS+ 5 26.14 +/-11.26 0.020% * 0.0758% (0.20 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 110 21.30 +/- 7.87 0.004% * 0.3409% (0.88 0.02 0.02) = 0.000% HA ALA 11 - HE22 GLN 16 11.49 +/- 1.38 0.011% * 0.0997% (0.26 0.02 0.02) = 0.000% HA GLU- 12 - HN HIS+ 5 16.49 +/- 3.01 0.003% * 0.3373% (0.87 0.02 0.02) = 0.000% HA GLU- 109 - HN HIS+ 5 25.75 +/-11.50 0.003% * 0.2471% (0.64 0.02 0.02) = 0.000% HA ASP- 82 - HN LYS+ 110 20.21 +/- 5.80 0.003% * 0.1704% (0.44 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN LYS+ 110 21.71 +/- 5.56 0.002% * 0.3044% (0.79 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 110 21.71 +/- 6.08 0.001% * 0.3768% (0.98 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.015% * 0.0209% (0.05 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN HIS+ 5 18.86 +/- 3.57 0.001% * 0.2725% (0.71 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 31.09 +/- 7.83 0.001% * 0.3793% (0.98 0.02 0.02) = 0.000% HA ASP- 82 - HE22 GLN 16 15.06 +/- 2.79 0.004% * 0.0498% (0.13 0.02 0.02) = 0.000% HA ALA 42 - HE22 GLN 16 17.17 +/- 2.73 0.002% * 0.1109% (0.29 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 110 21.80 +/- 4.01 0.000% * 0.2761% (0.72 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 110 29.03 +/- 6.85 0.001% * 0.0714% (0.19 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 110 25.25 +/- 5.02 0.000% * 0.3793% (0.98 0.02 0.02) = 0.000% HB3 SER 49 - HN HIS+ 5 26.04 +/- 4.73 0.000% * 0.3395% (0.88 0.02 0.02) = 0.000% HA HIS+ 8 - HE22 GLN 16 17.04 +/- 2.68 0.001% * 0.0674% (0.17 0.02 0.02) = 0.000% HA LYS+ 110 - HE22 GLN 16 20.97 +/- 3.81 0.001% * 0.1112% (0.29 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 110 25.64 +/- 5.51 0.000% * 0.2905% (0.75 0.02 0.02) = 0.000% HA GLU- 109 - HE22 GLN 16 19.11 +/- 3.37 0.001% * 0.0807% (0.21 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 110 19.68 +/- 3.51 0.001% * 0.1304% (0.34 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 110 20.90 +/- 2.58 0.000% * 0.1683% (0.44 0.02 0.02) = 0.000% HA SER 49 - HN HIS+ 5 26.72 +/- 4.89 0.000% * 0.2600% (0.67 0.02 0.02) = 0.000% HA PRO 59 - HE22 GLN 16 16.97 +/- 2.42 0.001% * 0.0277% (0.07 0.02 0.02) = 0.000% HA ALA 42 - HN HIS+ 5 30.61 +/- 6.58 0.000% * 0.3395% (0.88 0.02 0.02) = 0.000% HA ASP- 82 - HN HIS+ 5 28.57 +/- 7.62 0.000% * 0.1526% (0.40 0.02 0.02) = 0.000% HA VAL 73 - HN HIS+ 5 24.57 +/- 4.53 0.000% * 0.1167% (0.30 0.02 0.02) = 0.000% HA LYS+ 108 - HE22 GLN 16 17.96 +/- 2.98 0.001% * 0.0248% (0.06 0.02 0.02) = 0.000% HA LYS+ 44 - HN HIS+ 5 28.99 +/- 6.89 0.000% * 0.0639% (0.17 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 5 24.34 +/- 2.99 0.000% * 0.1506% (0.39 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 110 30.49 +/- 6.20 0.000% * 0.0846% (0.22 0.02 0.02) = 0.000% HA GLU- 64 - HE22 GLN 16 18.04 +/- 1.69 0.001% * 0.0248% (0.06 0.02 0.02) = 0.000% HA GLU- 54 - HN HIS+ 5 28.02 +/- 4.37 0.000% * 0.2471% (0.64 0.02 0.02) = 0.000% HA PRO 59 - HN HIS+ 5 32.29 +/- 5.39 0.000% * 0.0848% (0.22 0.02 0.02) = 0.000% HA GLU- 64 - HN HIS+ 5 33.13 +/- 4.89 0.000% * 0.0758% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 550 (1.61, 8.08, 121.15 ppm): 36 chemical-shift based assignments, quality = 0.524, support = 4.82, residual support = 70.6: HB3 LEU 17 - HE22 GLN 16 3.59 +/- 1.17 41.298% * 28.1590% (0.27 6.75 71.67) = 55.761% kept * HG2 LYS+ 110 - HN LYS+ 110 4.35 +/- 0.46 13.793% * 29.1434% (0.99 1.93 2.91) = 19.275% kept HG3 LYS+ 110 - HN LYS+ 110 4.47 +/- 0.52 12.835% * 28.9839% (0.98 1.93 2.91) = 17.838% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 18.189% * 4.7370% (0.05 6.79 708.91) = 4.131% kept HG12 ILE 101 - HE22 GLN 16 5.64 +/- 1.85 13.364% * 4.6703% (0.15 2.01 9.27) = 2.993% kept HG3 LYS+ 110 - HN HIS+ 5 26.68 +/-12.81 0.057% * 0.2694% (0.88 0.02 0.02) = 0.001% HD3 LYS+ 32 - HE22 GLN 16 14.52 +/- 3.10 0.114% * 0.0765% (0.25 0.02 0.02) = 0.000% HB ILE 100 - HN LYS+ 110 16.56 +/- 5.51 0.032% * 0.1708% (0.56 0.02 0.02) = 0.000% HB ILE 100 - HE22 GLN 16 11.00 +/- 2.12 0.091% * 0.0499% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN HIS+ 5 27.06 +/-12.46 0.015% * 0.2700% (0.88 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE22 GLN 16 14.64 +/- 3.02 0.097% * 0.0331% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LYS+ 110 18.17 +/- 7.41 0.012% * 0.2519% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LYS+ 110 27.05 +/- 8.21 0.015% * 0.1132% (0.37 0.02 0.02) = 0.000% HB3 LEU 17 - HN LYS+ 110 20.37 +/- 3.95 0.006% * 0.2853% (0.93 0.02 0.02) = 0.000% HB2 LEU 67 - HE22 GLN 16 12.05 +/- 1.90 0.032% * 0.0464% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LYS+ 110 27.33 +/- 8.11 0.004% * 0.2616% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE22 GLN 16 15.88 +/- 3.18 0.012% * 0.0737% (0.24 0.02 0.02) = 0.000% HG12 ILE 101 - HN LYS+ 110 18.23 +/- 3.78 0.005% * 0.1587% (0.52 0.02 0.02) = 0.000% HB ILE 100 - HN HIS+ 5 22.32 +/- 7.61 0.005% * 0.1528% (0.50 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 110 28.81 +/- 8.99 0.004% * 0.1352% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE22 GLN 16 21.05 +/- 4.58 0.004% * 0.0880% (0.29 0.02 0.02) = 0.000% HB3 LEU 17 - HN HIS+ 5 23.04 +/- 3.45 0.001% * 0.2554% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN HIS+ 5 27.60 +/- 8.92 0.001% * 0.2255% (0.74 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE22 GLN 16 21.25 +/- 4.25 0.003% * 0.0882% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN HIS+ 5 26.88 +/- 6.21 0.001% * 0.2342% (0.77 0.02 0.02) = 0.000% HG12 ILE 101 - HN HIS+ 5 22.89 +/- 4.96 0.001% * 0.1420% (0.46 0.02 0.02) = 0.000% HB2 LEU 67 - HN HIS+ 5 28.97 +/- 6.14 0.001% * 0.1420% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN HIS+ 5 26.84 +/- 6.13 0.001% * 0.1013% (0.33 0.02 0.02) = 0.000% HG LEU 23 - HN HIS+ 5 28.86 +/- 8.09 0.001% * 0.1210% (0.40 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN HIS+ 5 47.33 +/-16.89 0.001% * 0.1110% (0.36 0.02 0.02) = 0.000% HG LEU 23 - HE22 GLN 16 19.69 +/- 1.31 0.002% * 0.0396% (0.13 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 110 20.90 +/- 2.58 0.001% * 0.0477% (0.16 0.02 0.02) = 0.000% HB2 LEU 67 - HN LYS+ 110 27.22 +/- 4.61 0.000% * 0.1587% (0.52 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 5 24.34 +/- 2.99 0.001% * 0.0427% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN LYS+ 110 30.80 +/- 3.57 0.000% * 0.1240% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 120 - HE22 GLN 16 42.98 +/- 9.93 0.000% * 0.0363% (0.12 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 551 (4.75, 8.08, 121.15 ppm): 24 chemical-shift based assignments, quality = 0.846, support = 1.68, residual support = 25.3: * O HA HIS+ 5 - HN HIS+ 5 2.78 +/- 0.03 85.833% * 63.9653% (0.87 1.51 2.20) = 96.516% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 12.637% * 14.7491% (0.04 6.79 708.91) = 3.276% kept HA ASN 15 - HE22 GLN 16 6.63 +/- 0.84 0.861% * 13.2414% (0.05 5.43 9.40) = 0.200% HA HIS+ 7 - HN HIS+ 5 6.67 +/- 0.40 0.498% * 0.5171% (0.54 0.02 0.13) = 0.005% HA VAL 40 - HN LYS+ 110 32.88 +/- 8.87 0.098% * 0.9504% (0.98 0.02 0.02) = 0.002% HA HIS+ 7 - HN LYS+ 110 24.33 +/-12.01 0.047% * 0.5777% (0.60 0.02 0.02) = 0.000% HA HIS+ 5 - HN LYS+ 110 26.14 +/-11.83 0.009% * 0.9441% (0.98 0.02 0.02) = 0.000% HA ASN 15 - HN LYS+ 110 21.98 +/- 5.55 0.005% * 0.1668% (0.17 0.02 0.02) = 0.000% HA ASP- 115 - HN LYS+ 110 16.13 +/- 1.05 0.003% * 0.2375% (0.25 0.02 0.02) = 0.000% HA HIS+ 7 - HE22 GLN 16 18.25 +/- 2.75 0.002% * 0.1690% (0.17 0.02 0.02) = 0.000% HA VAL 40 - HN HIS+ 5 31.61 +/- 8.54 0.000% * 0.8507% (0.88 0.02 0.02) = 0.000% HA VAL 40 - HE22 GLN 16 19.60 +/- 3.26 0.001% * 0.2780% (0.29 0.02 0.02) = 0.000% HA MET 118 - HN LYS+ 110 23.56 +/- 2.69 0.000% * 0.9337% (0.97 0.02 0.02) = 0.000% HA PRO 116 - HN LYS+ 110 18.12 +/- 1.77 0.001% * 0.1470% (0.15 0.02 0.02) = 0.000% HA ASN 15 - HN HIS+ 5 20.72 +/- 3.59 0.001% * 0.1493% (0.15 0.02 0.02) = 0.000% HA HIS+ 5 - HE22 GLN 16 21.31 +/- 2.92 0.001% * 0.2761% (0.29 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 110 20.90 +/- 2.58 0.001% * 0.1486% (0.15 0.02 0.02) = 0.000% HA MET 118 - HN HIS+ 5 41.61 +/-14.58 0.000% * 0.8357% (0.87 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 5 24.34 +/- 2.99 0.000% * 0.1330% (0.14 0.02 0.02) = 0.000% HA ASP- 115 - HN HIS+ 5 36.01 +/-12.24 0.000% * 0.2126% (0.22 0.02 0.02) = 0.000% HA PRO 116 - HN HIS+ 5 37.12 +/-13.19 0.000% * 0.1315% (0.14 0.02 0.02) = 0.000% HA MET 118 - HE22 GLN 16 36.85 +/- 7.90 0.000% * 0.2731% (0.28 0.02 0.02) = 0.000% HA ASP- 115 - HE22 GLN 16 31.02 +/- 5.87 0.000% * 0.0695% (0.07 0.02 0.02) = 0.000% HA PRO 116 - HE22 GLN 16 32.07 +/- 6.88 0.000% * 0.0430% (0.04 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.00 A, kept. Peak 552 (4.45, 8.33, 121.27 ppm): 11 chemical-shift based assignments, quality = 0.485, support = 2.9, residual support = 8.61: * O HA VAL 99 - HN VAL 99 2.90 +/- 0.03 94.057% * 61.0278% (0.49 2.93 8.55) = 96.941% kept HA ILE 100 - HN VAL 99 4.80 +/- 0.32 4.938% * 36.6230% (0.39 2.19 10.55) = 3.054% kept HA ILE 101 - HN VAL 99 6.80 +/- 0.34 0.593% * 0.3482% (0.41 0.02 5.86) = 0.003% HA VAL 73 - HN VAL 99 10.67 +/- 2.12 0.183% * 0.2916% (0.34 0.02 0.02) = 0.001% HD3 PRO 52 - HN VAL 99 8.88 +/- 1.18 0.171% * 0.1234% (0.14 0.02 0.02) = 0.000% HA GLU- 50 - HN VAL 99 12.26 +/- 2.04 0.033% * 0.4024% (0.47 0.02 0.02) = 0.000% HA ALA 103 - HN VAL 99 12.35 +/- 0.82 0.018% * 0.2529% (0.30 0.02 0.02) = 0.000% HA LYS+ 32 - HN VAL 99 18.34 +/- 3.59 0.003% * 0.2697% (0.32 0.02 0.02) = 0.000% HA LYS+ 111 - HN VAL 99 21.43 +/- 5.57 0.003% * 0.1714% (0.20 0.02 0.02) = 0.000% HA PRO 86 - HN VAL 99 22.17 +/- 2.88 0.001% * 0.3028% (0.35 0.02 0.02) = 0.000% HB THR 24 - HN VAL 99 25.63 +/- 5.27 0.001% * 0.1869% (0.22 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 553 (8.31, 8.33, 121.27 ppm): 1 diagonal assignment: * HN VAL 99 - HN VAL 99 (0.46) kept Peak 554 (2.02, 8.22, 121.12 ppm): 32 chemical-shift based assignments, quality = 0.799, support = 3.68, residual support = 14.5: * O HB VAL 105 - HN VAL 105 2.52 +/- 0.34 96.169% * 76.0437% (0.80 3.69 14.54) = 99.773% kept HD3 PRO 52 - HN VAL 94 5.54 +/- 1.30 2.678% * 4.8632% (0.07 2.69 43.15) = 0.178% HD3 PRO 52 - HN VAL 105 10.38 +/- 1.80 0.263% * 13.2424% (0.36 1.41 0.02) = 0.048% HB3 GLU- 107 - HN VAL 105 7.61 +/- 0.96 0.205% * 0.3328% (0.65 0.02 0.82) = 0.001% HB3 GLU- 75 - HN VAL 105 9.59 +/- 3.07 0.148% * 0.2099% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN VAL 105 20.42 +/- 4.06 0.033% * 0.4964% (0.97 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 94 8.98 +/- 2.08 0.369% * 0.0404% (0.08 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN VAL 105 15.28 +/- 2.80 0.009% * 0.3931% (0.76 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN VAL 94 12.81 +/- 3.01 0.024% * 0.0756% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN VAL 105 15.09 +/- 2.02 0.005% * 0.2504% (0.49 0.02 0.02) = 0.000% HB3 GLU- 45 - HN VAL 105 19.01 +/- 4.41 0.003% * 0.4119% (0.80 0.02 0.02) = 0.000% HB VAL 105 - HN VAL 94 13.20 +/- 2.66 0.013% * 0.0792% (0.15 0.02 0.02) = 0.000% HB VAL 62 - HN VAL 94 13.11 +/- 3.63 0.028% * 0.0305% (0.06 0.02 0.02) = 0.000% HB VAL 62 - HN VAL 105 17.56 +/- 4.12 0.005% * 0.1588% (0.31 0.02 0.02) = 0.000% HB3 GLU- 45 - HN VAL 94 14.68 +/- 3.26 0.010% * 0.0792% (0.15 0.02 0.02) = 0.000% HB3 PRO 112 - HN VAL 105 18.58 +/- 2.46 0.001% * 0.5133% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN VAL 94 16.13 +/- 4.01 0.006% * 0.0955% (0.19 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 105 19.61 +/- 2.59 0.001% * 0.5133% (1.00 0.02 0.02) = 0.000% HB3 GLU- 10 - HN VAL 105 18.85 +/- 4.38 0.006% * 0.0794% (0.15 0.02 0.02) = 0.000% HG2 PRO 86 - HN VAL 105 20.37 +/- 3.58 0.001% * 0.3534% (0.69 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 105 21.46 +/- 3.81 0.001% * 0.4749% (0.92 0.02 0.02) = 0.000% HG2 PRO 86 - HN VAL 94 16.03 +/- 2.18 0.004% * 0.0680% (0.13 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 94 16.97 +/- 3.43 0.003% * 0.0913% (0.18 0.02 0.02) = 0.000% HB3 PRO 112 - HN VAL 94 26.10 +/- 4.68 0.002% * 0.0987% (0.19 0.02 0.02) = 0.000% HG3 PRO 86 - HN VAL 105 21.06 +/- 3.94 0.001% * 0.1430% (0.28 0.02 0.02) = 0.000% HB3 GLU- 107 - HN VAL 94 17.35 +/- 2.87 0.002% * 0.0640% (0.12 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 94 27.17 +/- 4.78 0.001% * 0.0987% (0.19 0.02 0.02) = 0.000% HG3 PRO 86 - HN VAL 94 16.08 +/- 1.99 0.003% * 0.0275% (0.05 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 105 26.38 +/- 3.79 0.000% * 0.5099% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN VAL 94 22.95 +/- 3.87 0.002% * 0.0482% (0.09 0.02 0.02) = 0.000% HB3 GLU- 10 - HN VAL 94 17.06 +/- 3.31 0.004% * 0.0153% (0.03 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 94 33.83 +/- 6.27 0.000% * 0.0981% (0.19 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 555 (4.38, 8.22, 121.12 ppm): 26 chemical-shift based assignments, quality = 0.319, support = 3.37, residual support = 16.0: HA VAL 73 - HN VAL 94 4.95 +/- 2.57 54.795% * 32.8058% (0.19 4.16 18.45) = 74.207% kept HA VAL 73 - HN VAL 105 9.00 +/- 3.44 14.754% * 27.4234% (0.99 0.67 0.15) = 16.703% kept HD3 PRO 52 - HN VAL 94 5.54 +/- 1.30 17.339% * 7.2410% (0.06 2.69 43.15) = 5.183% kept HA TRP 51 - HN VAL 94 6.59 +/- 1.68 11.094% * 5.9704% (0.19 0.75 0.02) = 2.734% kept HD3 PRO 52 - HN VAL 105 10.38 +/- 1.80 1.424% * 19.7169% (0.34 1.41 0.02) = 1.159% kept HA TRP 51 - HN VAL 105 11.08 +/- 2.12 0.291% * 0.8276% (1.00 0.02 0.02) = 0.010% HA ASN 57 - HN VAL 105 16.41 +/- 4.27 0.034% * 0.7847% (0.95 0.02 0.02) = 0.001% HA SER 88 - HN VAL 105 22.18 +/- 4.72 0.036% * 0.6642% (0.80 0.02 0.02) = 0.001% HA LYS+ 60 - HN VAL 94 17.75 +/- 3.44 0.088% * 0.1384% (0.17 0.02 0.02) = 0.001% HA ASN 57 - HN VAL 94 15.20 +/- 2.99 0.032% * 0.1509% (0.18 0.02 0.02) = 0.000% HA LYS+ 60 - HN VAL 105 20.28 +/- 3.84 0.006% * 0.7195% (0.87 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 105 22.71 +/- 6.72 0.010% * 0.3719% (0.45 0.02 0.02) = 0.000% HA SER 88 - HN VAL 94 15.28 +/- 1.80 0.023% * 0.1278% (0.15 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN VAL 105 24.63 +/- 6.35 0.005% * 0.4696% (0.57 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 105 22.75 +/- 6.86 0.009% * 0.1453% (0.18 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 22.51 +/- 4.90 0.010% * 0.0715% (0.09 0.02 0.02) = 0.000% HA THR 38 - HN VAL 105 25.57 +/- 4.80 0.001% * 0.6339% (0.76 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 94 22.49 +/- 5.52 0.025% * 0.0279% (0.03 0.02 0.02) = 0.000% HA ALA 37 - HN VAL 105 27.18 +/- 4.99 0.001% * 0.7657% (0.92 0.02 0.02) = 0.000% HA THR 38 - HN VAL 94 21.92 +/- 3.02 0.005% * 0.1219% (0.15 0.02 0.02) = 0.000% HA MET 1 - HN VAL 105 27.96 +/- 7.31 0.003% * 0.2068% (0.25 0.02 0.02) = 0.000% HA ALA 37 - HN VAL 94 23.29 +/- 3.67 0.003% * 0.1473% (0.18 0.02 0.02) = 0.000% HA MET 1 - HN VAL 94 27.68 +/- 7.15 0.008% * 0.0398% (0.05 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN VAL 94 24.11 +/- 4.85 0.003% * 0.0903% (0.11 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 105 30.44 +/- 4.24 0.001% * 0.2829% (0.34 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 94 37.35 +/- 6.43 0.000% * 0.0544% (0.07 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 6 structures by 0.40 A, kept. Peak 556 (0.89, 8.22, 121.12 ppm): 36 chemical-shift based assignments, quality = 0.893, support = 3.09, residual support = 14.1: * QG2 VAL 105 - HN VAL 105 3.51 +/- 0.49 44.923% * 78.4013% (0.92 3.17 14.54) = 96.566% kept HG LEU 74 - HN VAL 94 4.86 +/- 1.03 11.472% * 5.0156% (0.10 1.79 6.07) = 1.578% kept QG2 VAL 73 - HN VAL 105 6.99 +/- 3.03 13.181% * 2.4911% (0.22 0.42 0.15) = 0.900% QG2 VAL 73 - HN VAL 94 5.94 +/- 2.20 12.995% * 2.4200% (0.04 2.11 18.45) = 0.862% HG LEU 74 - HN VAL 105 9.42 +/- 1.96 0.228% * 5.5215% (0.54 0.38 0.02) = 0.035% HG13 ILE 68 - HN VAL 94 5.62 +/- 1.77 13.591% * 0.0788% (0.15 0.02 0.02) = 0.029% HG13 ILE 68 - HN VAL 105 11.26 +/- 2.89 1.622% * 0.4095% (0.76 0.02 0.02) = 0.018% QG1 VAL 80 - HN VAL 105 12.50 +/- 3.12 0.409% * 0.5171% (0.97 0.02 0.02) = 0.006% QD1 ILE 100 - HN VAL 105 9.69 +/- 1.81 0.169% * 0.3286% (0.61 0.02 0.02) = 0.002% QD1 LEU 67 - HN VAL 94 8.83 +/- 1.70 0.638% * 0.0861% (0.16 0.02 0.02) = 0.002% HG2 LYS+ 78 - HN VAL 105 12.10 +/- 4.18 0.115% * 0.4095% (0.76 0.02 0.02) = 0.001% QG1 VAL 80 - HN VAL 94 11.43 +/- 2.96 0.129% * 0.0995% (0.19 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 105 10.73 +/- 1.71 0.118% * 0.0827% (0.15 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 105 14.04 +/- 2.39 0.020% * 0.4475% (0.84 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 105 19.84 +/- 3.92 0.019% * 0.4290% (0.80 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 94 11.80 +/- 2.61 0.068% * 0.0924% (0.17 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 94 12.33 +/- 2.16 0.048% * 0.0951% (0.18 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 105 14.76 +/- 2.51 0.009% * 0.4805% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN VAL 94 13.53 +/- 3.03 0.050% * 0.0788% (0.15 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 94 12.14 +/- 2.35 0.051% * 0.0708% (0.13 0.02 0.02) = 0.000% QG2 VAL 99 - HN VAL 105 12.59 +/- 1.49 0.030% * 0.1060% (0.20 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 105 15.03 +/- 2.36 0.007% * 0.3681% (0.69 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 105 21.18 +/- 3.96 0.007% * 0.3466% (0.65 0.02 0.02) = 0.000% QG2 VAL 99 - HN VAL 94 11.32 +/- 1.34 0.056% * 0.0204% (0.04 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 94 14.94 +/- 1.73 0.011% * 0.0825% (0.15 0.02 0.02) = 0.000% QD1 ILE 100 - HN VAL 94 14.16 +/- 1.17 0.013% * 0.0632% (0.12 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 94 13.64 +/- 1.05 0.017% * 0.0159% (0.03 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 94 18.13 +/- 2.66 0.003% * 0.0667% (0.12 0.02 0.02) = 0.000% QG1 VAL 122 - HN VAL 105 35.56 +/- 6.64 0.000% * 0.4648% (0.87 0.02 0.02) = 0.000% QG2 VAL 122 - HN VAL 105 35.44 +/- 6.52 0.000% * 0.2011% (0.38 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 105 40.61 +/- 8.36 0.000% * 0.3681% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN VAL 105 38.67 +/- 6.98 0.000% * 0.1193% (0.22 0.02 0.02) = 0.000% QG1 VAL 122 - HN VAL 94 41.33 +/- 8.44 0.000% * 0.0894% (0.17 0.02 0.02) = 0.000% QG2 VAL 122 - HN VAL 94 41.15 +/- 8.60 0.000% * 0.0387% (0.07 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 94 46.20 +/-10.36 0.000% * 0.0708% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN VAL 94 45.29 +/- 9.54 0.000% * 0.0229% (0.04 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 557 (8.21, 8.22, 121.12 ppm): 2 diagonal assignments: HN VAL 105 - HN VAL 105 (0.92) kept HN VAL 94 - HN VAL 94 (0.17) kept Reference assignment not found: HN THR 106 - HN VAL 105 Peak 558 (2.16, 8.22, 121.12 ppm): 26 chemical-shift based assignments, quality = 0.771, support = 1.82, residual support = 3.76: * HG2 PRO 104 - HN VAL 105 3.92 +/- 1.16 36.739% * 43.3217% (1.00 1.57 2.87) = 57.156% kept O HB3 PRO 104 - HN VAL 105 3.65 +/- 0.68 39.313% * 28.6759% (0.49 2.13 2.87) = 40.485% kept HD3 PRO 52 - HN VAL 94 5.54 +/- 1.30 9.287% * 6.6285% (0.09 2.69 43.15) = 2.211% kept HD3 PRO 52 - HN VAL 105 10.38 +/- 1.80 0.123% * 18.0490% (0.46 1.41 0.02) = 0.080% HG3 GLN 16 - HN VAL 94 9.27 +/- 2.54 5.012% * 0.0982% (0.18 0.02 8.03) = 0.018% HG3 GLN 102 - HN VAL 105 7.97 +/- 1.86 2.729% * 0.1706% (0.31 0.02 0.02) = 0.017% HG2 GLN 102 - HN VAL 105 7.93 +/- 1.73 0.727% * 0.4014% (0.73 0.02 0.02) = 0.010% HB3 GLU- 75 - HN VAL 105 9.59 +/- 3.07 0.522% * 0.2691% (0.49 0.02 0.02) = 0.005% HG2 PRO 104 - HN VAL 94 9.29 +/- 2.56 1.297% * 0.1063% (0.19 0.02 0.02) = 0.005% HB3 LYS+ 78 - HN VAL 105 10.77 +/- 4.23 0.290% * 0.2908% (0.53 0.02 0.02) = 0.003% HB3 GLU- 75 - HN VAL 94 8.98 +/- 2.08 1.344% * 0.0518% (0.09 0.02 0.02) = 0.002% HG2 GLN 16 - HN VAL 94 8.81 +/- 2.31 1.241% * 0.0559% (0.10 0.02 8.03) = 0.002% HG3 GLN 16 - HN VAL 105 11.89 +/- 2.58 0.070% * 0.5103% (0.92 0.02 0.02) = 0.001% HB3 PRO 104 - HN VAL 94 10.22 +/- 2.75 0.679% * 0.0518% (0.09 0.02 0.02) = 0.001% HB2 ASP- 82 - HN VAL 105 12.36 +/- 3.67 0.068% * 0.3797% (0.69 0.02 0.02) = 0.001% HB2 ASP- 28 - HN VAL 105 18.11 +/- 6.41 0.208% * 0.0968% (0.18 0.02 0.02) = 0.001% HG2 GLN 16 - HN VAL 105 12.06 +/- 2.62 0.054% * 0.2908% (0.53 0.02 0.02) = 0.001% HB2 ASP- 82 - HN VAL 94 12.58 +/- 2.87 0.076% * 0.0730% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 105 15.72 +/- 3.92 0.036% * 0.1496% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 94 12.58 +/- 2.75 0.084% * 0.0559% (0.10 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 94 13.76 +/- 2.34 0.037% * 0.0288% (0.05 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 105 17.58 +/- 2.63 0.009% * 0.0968% (0.18 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 94 13.92 +/- 2.81 0.032% * 0.0186% (0.03 0.02 0.02) = 0.000% HG2 GLN 102 - HN VAL 94 15.37 +/- 1.58 0.007% * 0.0772% (0.14 0.02 0.02) = 0.000% HG3 GLN 102 - HN VAL 94 15.22 +/- 1.49 0.009% * 0.0328% (0.06 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 94 17.64 +/- 4.09 0.006% * 0.0186% (0.03 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 559 (1.37, 8.22, 121.12 ppm): 22 chemical-shift based assignments, quality = 0.127, support = 1.57, residual support = 5.02: HG LEU 74 - HN VAL 94 4.86 +/- 1.03 55.747% * 27.4024% (0.10 1.79 6.07) = 82.653% kept QB ALA 91 - HN VAL 94 6.75 +/- 0.90 8.945% * 18.0393% (0.16 0.71 0.02) = 8.731% kept HG LEU 74 - HN VAL 105 9.42 +/- 1.96 3.973% * 30.1663% (0.51 0.38 0.02) = 6.484% kept HB3 LYS+ 20 - HN VAL 105 14.65 +/- 5.40 4.647% * 3.1128% (0.99 0.02 0.02) = 0.783% HB2 LEU 17 - HN VAL 94 7.27 +/- 2.06 11.109% * 1.1855% (0.03 0.25 0.02) = 0.713% HG13 ILE 19 - HN VAL 105 15.25 +/- 4.73 1.533% * 1.9049% (0.61 0.02 0.02) = 0.158% HB2 LYS+ 20 - HN VAL 105 14.90 +/- 5.23 0.714% * 2.5148% (0.80 0.02 0.02) = 0.097% HB2 LEU 17 - HN VAL 105 10.14 +/- 2.75 3.231% * 0.4846% (0.15 0.02 0.02) = 0.085% HG3 LYS+ 20 - HN VAL 105 15.42 +/- 5.38 1.229% * 1.0713% (0.34 0.02 0.02) = 0.071% HB3 LYS+ 20 - HN VAL 94 13.38 +/- 3.61 1.887% * 0.5988% (0.19 0.02 0.02) = 0.061% HG13 ILE 19 - HN VAL 94 11.80 +/- 3.49 2.162% * 0.3664% (0.12 0.02 0.02) = 0.043% QB ALA 91 - HN VAL 105 14.20 +/- 3.19 0.205% * 2.6233% (0.84 0.02 0.02) = 0.029% HD3 LYS+ 20 - HN VAL 105 14.97 +/- 5.08 0.563% * 0.8732% (0.28 0.02 0.02) = 0.027% HD3 LYS+ 20 - HN VAL 94 14.06 +/- 4.63 2.873% * 0.1680% (0.05 0.02 0.02) = 0.026% HG3 ARG+ 22 - HN VAL 105 21.05 +/- 6.68 0.140% * 2.0317% (0.65 0.02 0.02) = 0.015% HB2 LYS+ 20 - HN VAL 94 13.52 +/- 3.94 0.536% * 0.4838% (0.15 0.02 0.02) = 0.014% HG3 LYS+ 20 - HN VAL 94 14.52 +/- 4.13 0.444% * 0.2061% (0.07 0.02 0.02) = 0.005% QG2 THR 39 - HN VAL 105 21.82 +/- 4.15 0.033% * 2.7243% (0.87 0.02 0.02) = 0.005% QG2 THR 39 - HN VAL 94 18.54 +/- 2.35 0.015% * 0.5241% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN VAL 94 20.44 +/- 4.24 0.015% * 0.3908% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN VAL 105 37.05 +/- 5.91 0.000% * 2.6233% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN VAL 94 43.75 +/- 8.69 0.000% * 0.5046% (0.16 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.02 A, kept. Peak 560 (4.10, 8.22, 121.12 ppm): 18 chemical-shift based assignments, quality = 0.995, support = 2.97, residual support = 14.5: * O HA VAL 105 - HN VAL 105 2.88 +/- 0.05 92.124% * 72.9005% (1.00 2.99 14.54) = 99.516% kept HD3 PRO 52 - HN VAL 94 5.54 +/- 1.30 4.490% * 6.6395% (0.10 2.69 43.15) = 0.442% HD3 PRO 52 - HN VAL 105 10.38 +/- 1.80 0.124% * 18.0791% (0.53 1.41 0.02) = 0.033% HB THR 106 - HN VAL 105 6.23 +/- 0.43 1.058% * 0.3351% (0.69 0.02 27.25) = 0.005% HA ARG+ 53 - HN VAL 105 10.52 +/- 3.76 0.307% * 0.2762% (0.57 0.02 0.02) = 0.001% HA ALA 70 - HN VAL 94 8.78 +/- 2.41 0.884% * 0.0752% (0.15 0.02 0.02) = 0.001% HA ARG+ 53 - HN VAL 94 8.98 +/- 2.11 0.753% * 0.0531% (0.11 0.02 0.02) = 0.001% HA ALA 70 - HN VAL 105 13.17 +/- 3.82 0.088% * 0.3907% (0.80 0.02 0.02) = 0.001% HA THR 46 - HN VAL 94 13.60 +/- 3.34 0.077% * 0.0842% (0.17 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 105 19.29 +/- 3.44 0.014% * 0.3178% (0.65 0.02 0.02) = 0.000% HA THR 46 - HN VAL 105 17.72 +/- 3.94 0.006% * 0.4376% (0.90 0.02 0.02) = 0.000% HA VAL 105 - HN VAL 94 13.51 +/- 2.54 0.020% * 0.0939% (0.19 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 94 15.21 +/- 3.14 0.011% * 0.0611% (0.13 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 105 16.90 +/- 3.50 0.007% * 0.0854% (0.18 0.02 0.02) = 0.000% HB THR 106 - HN VAL 94 15.40 +/- 2.71 0.008% * 0.0645% (0.13 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 94 14.55 +/- 2.76 0.017% * 0.0164% (0.03 0.02 0.02) = 0.000% HA LYS+ 63 - HN VAL 94 16.72 +/- 3.56 0.009% * 0.0145% (0.03 0.02 0.02) = 0.000% HA LYS+ 63 - HN VAL 105 21.14 +/- 4.19 0.002% * 0.0753% (0.15 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 561 (4.20, 8.06, 121.15 ppm): 45 chemical-shift based assignments, quality = 0.425, support = 2.72, residual support = 69.8: * O HA GLU- 109 - HN LYS+ 110 2.96 +/- 0.58 38.261% * 37.6512% (0.52 2.68 8.76) = 60.746% kept O HA LYS+ 110 - HN LYS+ 110 2.68 +/- 0.28 53.535% * 13.3252% (0.31 1.61 2.91) = 30.081% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 6.877% * 30.9278% (0.17 6.79 708.91) = 8.968% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 0.446% * 10.7279% (0.10 3.98 3.84) = 0.202% HB3 HIS+ 14 - HE22 GLN 16 8.13 +/- 1.16 0.227% * 0.1853% (0.34 0.02 3.28) = 0.002% HA GLU- 54 - HE22 GLN 16 10.27 +/- 1.90 0.501% * 0.0352% (0.07 0.02 0.02) = 0.001% HA ALA 11 - HN HIS+ 5 13.88 +/- 2.47 0.016% * 0.3524% (0.65 0.02 0.02) = 0.000% HA GLU- 12 - HE22 GLN 16 9.92 +/- 1.46 0.030% * 0.1299% (0.24 0.02 0.02) = 0.000% HB3 SER 49 - HE22 GLN 16 10.47 +/- 1.54 0.018% * 0.1218% (0.23 0.02 0.02) = 0.000% HA ALA 11 - HE22 GLN 16 11.49 +/- 1.38 0.012% * 0.1677% (0.31 0.02 0.02) = 0.000% HA GLU- 109 - HN HIS+ 5 25.75 +/-11.50 0.003% * 0.4071% (0.76 0.02 0.02) = 0.000% HA LYS+ 110 - HN HIS+ 5 26.57 +/-12.25 0.005% * 0.2389% (0.44 0.02 0.02) = 0.000% HA SER 49 - HE22 GLN 16 10.58 +/- 1.96 0.027% * 0.0397% (0.07 0.02 0.02) = 0.000% HA ALA 11 - HN LYS+ 110 21.30 +/- 7.87 0.004% * 0.2436% (0.45 0.02 0.02) = 0.000% HA ASP- 82 - HN LYS+ 110 20.21 +/- 5.80 0.003% * 0.2859% (0.53 0.02 0.02) = 0.000% HA ASP- 82 - HE22 GLN 16 15.06 +/- 2.79 0.004% * 0.1968% (0.37 0.02 0.02) = 0.000% HA GLU- 12 - HN HIS+ 5 16.49 +/- 3.01 0.003% * 0.2729% (0.51 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.015% * 0.0470% (0.09 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN LYS+ 110 21.71 +/- 5.56 0.002% * 0.2692% (0.50 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN HIS+ 5 18.86 +/- 3.57 0.001% * 0.3895% (0.72 0.02 0.02) = 0.000% HA GLU- 109 - HE22 GLN 16 19.11 +/- 3.37 0.001% * 0.1937% (0.36 0.02 0.02) = 0.000% HA GLU- 12 - HN LYS+ 110 21.71 +/- 6.08 0.001% * 0.1887% (0.35 0.02 0.02) = 0.000% HA ALA 42 - HE22 GLN 16 17.17 +/- 2.73 0.002% * 0.1056% (0.20 0.02 0.02) = 0.000% HA GLU- 64 - HE22 GLN 16 18.04 +/- 1.69 0.001% * 0.1608% (0.30 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 110 29.03 +/- 6.85 0.002% * 0.0683% (0.13 0.02 0.02) = 0.000% HA LYS+ 110 - HE22 GLN 16 20.97 +/- 3.81 0.001% * 0.1137% (0.21 0.02 0.02) = 0.000% HA ASP- 82 - HN HIS+ 5 28.57 +/- 7.62 0.000% * 0.4135% (0.77 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 31.09 +/- 7.83 0.001% * 0.1535% (0.28 0.02 0.02) = 0.000% HB3 SER 49 - HN HIS+ 5 26.04 +/- 4.73 0.000% * 0.2559% (0.47 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 110 30.49 +/- 6.20 0.000% * 0.2336% (0.43 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 110 19.68 +/- 3.51 0.001% * 0.0783% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 110 20.90 +/- 2.58 0.000% * 0.1324% (0.25 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 110 25.25 +/- 5.02 0.000% * 0.1769% (0.33 0.02 0.02) = 0.000% HA LYS+ 44 - HN HIS+ 5 28.99 +/- 6.89 0.000% * 0.0987% (0.18 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 5 24.34 +/- 2.99 0.000% * 0.1915% (0.36 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 110 21.80 +/- 4.01 0.001% * 0.0511% (0.09 0.02 0.02) = 0.000% HA VAL 73 - HN HIS+ 5 24.57 +/- 4.53 0.000% * 0.1132% (0.21 0.02 0.02) = 0.000% HA ALA 42 - HN HIS+ 5 30.61 +/- 6.58 0.000% * 0.2220% (0.41 0.02 0.02) = 0.000% HA SER 49 - HN HIS+ 5 26.72 +/- 4.89 0.000% * 0.0835% (0.15 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 110 25.64 +/- 5.51 0.000% * 0.0577% (0.11 0.02 0.02) = 0.000% HA GLU- 64 - HN HIS+ 5 33.13 +/- 4.89 0.000% * 0.3378% (0.63 0.02 0.02) = 0.000% HA MET 126 - HN HIS+ 5 58.54 +/-20.45 0.000% * 0.2220% (0.41 0.02 0.02) = 0.000% HA GLU- 54 - HN HIS+ 5 28.02 +/- 4.37 0.000% * 0.0739% (0.14 0.02 0.02) = 0.000% HA MET 126 - HN LYS+ 110 45.10 +/- 5.84 0.000% * 0.1535% (0.28 0.02 0.02) = 0.000% HA MET 126 - HE22 GLN 16 56.11 +/-11.18 0.000% * 0.1056% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 562 (1.95, 8.06, 121.15 ppm): 45 chemical-shift based assignments, quality = 0.314, support = 3.55, residual support = 163.1: HB3 GLU- 109 - HN LYS+ 110 3.18 +/- 0.83 69.241% * 36.2629% (0.37 2.66 8.76) = 77.314% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 23.990% * 29.8470% (0.12 6.79 708.91) = 22.048% kept HB VAL 13 - HE22 GLN 16 6.69 +/- 1.02 2.049% * 6.9366% (0.30 0.63 1.90) = 0.438% HB2 GLU- 75 - HE22 GLN 16 9.13 +/- 2.00 0.301% * 16.2972% (0.34 1.29 0.19) = 0.151% HG3 PRO 31 - HN LYS+ 110 26.73 +/- 9.72 2.979% * 0.3966% (0.54 0.02 0.02) = 0.036% HG3 PRO 104 - HE22 GLN 16 8.54 +/- 1.53 0.601% * 0.3049% (0.08 0.10 0.02) = 0.006% HG2 PRO 112 - HN LYS+ 110 8.04 +/- 1.07 0.463% * 0.3038% (0.41 0.02 0.02) = 0.004% HB3 GLU- 109 - HN HIS+ 5 25.51 +/-12.04 0.114% * 0.3949% (0.54 0.02 0.02) = 0.001% HB3 LYS+ 55 - HE22 GLN 16 11.62 +/- 1.85 0.092% * 0.2730% (0.37 0.02 0.02) = 0.001% HB ILE 29 - HN LYS+ 110 25.67 +/- 8.58 0.018% * 0.1634% (0.22 0.02 0.02) = 0.000% HB3 GLU- 56 - HE22 GLN 16 12.69 +/- 2.64 0.060% * 0.0479% (0.07 0.02 0.02) = 0.000% HG2 PRO 112 - HN HIS+ 5 29.83 +/-11.50 0.006% * 0.4394% (0.60 0.02 0.02) = 0.000% HG3 PRO 31 - HE22 GLN 16 16.15 +/- 2.91 0.010% * 0.2730% (0.37 0.02 0.02) = 0.000% HG3 PRO 116 - HN LYS+ 110 16.51 +/- 2.16 0.008% * 0.3320% (0.45 0.02 0.02) = 0.000% HB VAL 13 - HN LYS+ 110 20.97 +/- 5.48 0.008% * 0.3183% (0.43 0.02 0.02) = 0.000% HB VAL 13 - HN HIS+ 5 18.59 +/- 3.14 0.004% * 0.4604% (0.63 0.02 0.02) = 0.000% HB VAL 122 - HN HIS+ 5 50.38 +/-18.66 0.004% * 0.4175% (0.57 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LYS+ 110 19.18 +/- 4.94 0.004% * 0.3669% (0.50 0.02 0.02) = 0.000% HG3 PRO 31 - HN HIS+ 5 27.03 +/- 7.90 0.002% * 0.5736% (0.78 0.02 0.02) = 0.000% HB2 GLU- 75 - HN HIS+ 5 25.00 +/- 6.25 0.002% * 0.5307% (0.72 0.02 0.02) = 0.000% HB2 PRO 116 - HN LYS+ 110 18.56 +/- 2.11 0.003% * 0.2730% (0.37 0.02 0.02) = 0.000% HB ILE 29 - HE22 GLN 16 15.77 +/- 1.50 0.007% * 0.1125% (0.15 0.02 0.02) = 0.000% HB3 GLU- 109 - HE22 GLN 16 19.45 +/- 2.70 0.003% * 0.1879% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN LYS+ 110 21.94 +/- 4.15 0.001% * 0.3966% (0.54 0.02 0.02) = 0.000% HG3 PRO 104 - HN LYS+ 110 16.39 +/- 1.97 0.006% * 0.0885% (0.12 0.02 0.02) = 0.000% HG3 PRO 116 - HN HIS+ 5 35.77 +/-13.23 0.001% * 0.4802% (0.65 0.02 0.02) = 0.000% HB2 LEU 23 - HN LYS+ 110 29.01 +/- 8.89 0.005% * 0.0787% (0.11 0.02 0.02) = 0.000% HB2 PRO 116 - HN HIS+ 5 37.23 +/-13.74 0.001% * 0.3949% (0.54 0.02 0.02) = 0.000% HG2 PRO 112 - HE22 GLN 16 24.31 +/- 5.05 0.002% * 0.2091% (0.28 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 110 32.54 +/- 9.50 0.002% * 0.1105% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 110 20.90 +/- 2.58 0.002% * 0.1277% (0.17 0.02 0.02) = 0.000% HG3 PRO 116 - HE22 GLN 16 30.79 +/- 6.99 0.001% * 0.2285% (0.31 0.02 0.02) = 0.000% HB ILE 29 - HN HIS+ 5 26.33 +/- 6.64 0.001% * 0.2364% (0.32 0.02 0.02) = 0.000% HB3 PRO 35 - HN HIS+ 5 31.30 +/- 8.07 0.001% * 0.1598% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN HIS+ 5 28.99 +/- 3.75 0.000% * 0.5736% (0.78 0.02 0.02) = 0.000% HB3 PRO 35 - HE22 GLN 16 20.47 +/- 2.27 0.002% * 0.0761% (0.10 0.02 0.02) = 0.000% HB2 LEU 23 - HE22 GLN 16 19.83 +/- 1.98 0.002% * 0.0541% (0.07 0.02 0.02) = 0.000% HG3 PRO 104 - HN HIS+ 5 24.82 +/- 5.09 0.001% * 0.1280% (0.17 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 5 24.34 +/- 2.99 0.001% * 0.1848% (0.25 0.02 0.02) = 0.000% HB2 PRO 116 - HE22 GLN 16 32.40 +/- 7.17 0.000% * 0.1879% (0.26 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LYS+ 110 23.10 +/- 4.60 0.001% * 0.0696% (0.09 0.02 0.02) = 0.000% HB2 LEU 23 - HN HIS+ 5 29.01 +/- 7.87 0.000% * 0.1138% (0.15 0.02 0.02) = 0.000% HB3 GLU- 56 - HN HIS+ 5 29.37 +/- 4.81 0.000% * 0.1007% (0.14 0.02 0.02) = 0.000% HB VAL 122 - HN LYS+ 110 35.07 +/- 4.66 0.000% * 0.2886% (0.39 0.02 0.02) = 0.000% HB VAL 122 - HE22 GLN 16 46.88 +/-10.99 0.000% * 0.1987% (0.27 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 563 (8.06, 8.06, 121.15 ppm): 3 diagonal assignments: HN HIS+ 5 - HN HIS+ 5 (0.41) kept HE22 GLN 16 - HE22 GLN 16 (0.22) kept HN LYS+ 110 - HN LYS+ 110 (0.13) kept Peak 564 (0.82, 8.06, 121.15 ppm): 45 chemical-shift based assignments, quality = 0.338, support = 6.14, residual support = 60.5: QD2 LEU 17 - HE22 GLN 16 3.69 +/- 0.92 38.962% * 41.9426% (0.36 7.11 71.67) = 70.152% kept QG1 VAL 94 - HE22 GLN 16 5.20 +/- 1.96 21.258% * 12.4580% (0.37 2.06 8.03) = 11.369% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 13.291% * 15.8238% (0.13 7.39 101.50) = 9.028% kept QG1 VAL 13 - HE22 GLN 16 4.83 +/- 0.83 10.055% * 16.2081% (0.31 3.18 1.90) = 6.996% kept HG3 LYS+ 111 - HN LYS+ 110 5.90 +/- 1.06 7.490% * 7.1883% (0.43 1.01 0.02) = 2.311% kept QG2 VAL 13 - HE22 GLN 16 6.40 +/- 0.91 2.096% * 1.2492% (0.13 0.60 1.90) = 0.112% QD1 ILE 100 - HN LYS+ 110 12.60 +/- 4.88 2.865% * 0.1456% (0.44 0.02 0.02) = 0.018% QD2 LEU 67 - HE22 GLN 16 8.49 +/- 1.97 2.110% * 0.0790% (0.24 0.02 0.02) = 0.007% QB ALA 93 - HE22 GLN 16 8.24 +/- 1.71 1.361% * 0.0548% (0.17 0.02 0.02) = 0.003% HG2 LYS+ 113 - HN LYS+ 110 11.69 +/- 1.85 0.090% * 0.1713% (0.52 0.02 0.02) = 0.001% HG3 LYS+ 113 - HN LYS+ 110 11.26 +/- 1.64 0.080% * 0.1771% (0.54 0.02 0.02) = 0.001% QD1 ILE 100 - HE22 GLN 16 10.10 +/- 1.88 0.121% * 0.1002% (0.31 0.02 0.02) = 0.001% HG3 LYS+ 111 - HN HIS+ 5 28.36 +/-11.70 0.034% * 0.2056% (0.63 0.02 0.02) = 0.000% QD1 ILE 100 - HN HIS+ 5 18.92 +/- 6.99 0.026% * 0.2107% (0.64 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 110 22.47 +/- 7.55 0.030% * 0.1289% (0.39 0.02 0.02) = 0.000% QG1 VAL 13 - HN LYS+ 110 17.34 +/- 4.78 0.025% * 0.1483% (0.45 0.02 0.02) = 0.000% QD2 LEU 90 - HE22 GLN 16 14.34 +/- 2.54 0.021% * 0.1096% (0.33 0.02 0.02) = 0.000% QD2 LEU 17 - HN LYS+ 110 16.62 +/- 3.31 0.009% * 0.1713% (0.52 0.02 0.02) = 0.000% QD1 ILE 29 - HE22 GLN 16 14.39 +/- 1.71 0.015% * 0.0887% (0.27 0.02 0.02) = 0.000% QD2 LEU 90 - HN LYS+ 110 22.92 +/- 5.45 0.008% * 0.1592% (0.49 0.02 0.02) = 0.000% QG1 VAL 13 - HN HIS+ 5 16.18 +/- 2.55 0.005% * 0.2145% (0.65 0.02 0.02) = 0.000% QG2 VAL 13 - HN HIS+ 5 15.55 +/- 2.74 0.008% * 0.0876% (0.27 0.02 0.02) = 0.000% QG2 VAL 13 - HN LYS+ 110 18.01 +/- 4.89 0.011% * 0.0606% (0.18 0.02 0.02) = 0.000% QG1 VAL 94 - HN LYS+ 110 18.89 +/- 2.57 0.003% * 0.1760% (0.54 0.02 0.02) = 0.000% QD2 LEU 17 - HN HIS+ 5 19.06 +/- 3.21 0.002% * 0.2478% (0.76 0.02 0.02) = 0.000% QD1 ILE 29 - HN HIS+ 5 22.82 +/- 6.18 0.002% * 0.1865% (0.57 0.02 0.02) = 0.000% QD2 LEU 67 - HN LYS+ 110 21.31 +/- 3.21 0.003% * 0.1148% (0.35 0.02 0.02) = 0.000% QB ALA 93 - HN LYS+ 110 19.46 +/- 2.75 0.004% * 0.0796% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN HIS+ 5 32.10 +/-11.98 0.001% * 0.2562% (0.78 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN HIS+ 5 32.42 +/-12.12 0.001% * 0.2478% (0.76 0.02 0.02) = 0.000% QG1 VAL 94 - HN HIS+ 5 20.47 +/- 3.33 0.001% * 0.2545% (0.78 0.02 0.02) = 0.000% QB ALA 93 - HN HIS+ 5 21.18 +/- 4.53 0.002% * 0.1151% (0.35 0.02 0.02) = 0.000% QD2 LEU 67 - HN HIS+ 5 23.21 +/- 5.26 0.001% * 0.1661% (0.51 0.02 0.02) = 0.000% QD2 LEU 90 - HN HIS+ 5 24.45 +/- 6.22 0.001% * 0.2303% (0.70 0.02 0.02) = 0.000% HG3 LYS+ 113 - HE22 GLN 16 26.71 +/- 5.88 0.001% * 0.1219% (0.37 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 110 20.05 +/- 2.40 0.002% * 0.0623% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 111 - HE22 GLN 16 23.03 +/- 4.29 0.001% * 0.0978% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 113 - HE22 GLN 16 27.17 +/- 6.05 0.001% * 0.1179% (0.36 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN LYS+ 110 22.31 +/- 2.30 0.001% * 0.0494% (0.15 0.02 0.02) = 0.000% HG LEU 74 - HN HIS+ 5 24.35 +/- 3.46 0.000% * 0.0901% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LYS+ 110 22.00 +/- 2.36 0.001% * 0.0311% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN HIS+ 5 41.06 +/-14.18 0.000% * 0.0714% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN HIS+ 5 40.71 +/-14.00 0.000% * 0.0450% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 117 - HE22 GLN 16 36.31 +/- 7.07 0.000% * 0.0340% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 117 - HE22 GLN 16 36.03 +/- 7.25 0.000% * 0.0214% (0.07 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 565 (4.00, 8.06, 121.15 ppm): 24 chemical-shift based assignments, quality = 0.634, support = 2.55, residual support = 190.9: * O HB3 HIS+ 5 - HN HIS+ 5 2.90 +/- 0.51 83.597% * 31.2209% (0.78 1.00 2.20) = 73.288% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 15.603% * 60.9547% (0.23 6.79 708.91) = 26.706% kept HB3 SER 77 - HE22 GLN 16 10.96 +/- 2.75 0.333% * 0.2797% (0.35 0.02 0.02) = 0.003% HB THR 95 - HE22 GLN 16 8.73 +/- 1.63 0.303% * 0.2271% (0.28 0.02 0.02) = 0.002% HA1 GLY 92 - HE22 GLN 16 11.28 +/- 2.21 0.101% * 0.2271% (0.28 0.02 0.02) = 0.001% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.023% * 0.2958% (0.37 0.02 0.02) = 0.000% HB3 SER 77 - HN LYS+ 110 18.10 +/- 5.54 0.009% * 0.4064% (0.51 0.02 0.02) = 0.000% HB3 HIS+ 5 - HN LYS+ 110 27.22 +/-12.12 0.006% * 0.4317% (0.54 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 110 29.03 +/- 6.85 0.006% * 0.4298% (0.54 0.02 0.02) = 0.000% HB THR 39 - HN LYS+ 110 33.88 +/- 8.99 0.005% * 0.4307% (0.54 0.02 0.02) = 0.000% HB THR 95 - HN HIS+ 5 24.26 +/- 5.79 0.002% * 0.4772% (0.60 0.02 0.02) = 0.000% HA LYS+ 44 - HN HIS+ 5 28.99 +/- 6.89 0.001% * 0.6217% (0.78 0.02 0.02) = 0.000% HA1 GLY 92 - HN HIS+ 5 27.13 +/- 5.73 0.001% * 0.4772% (0.60 0.02 0.02) = 0.000% HB3 SER 77 - HN HIS+ 5 26.09 +/- 7.10 0.001% * 0.5878% (0.74 0.02 0.02) = 0.000% HB THR 38 - HN LYS+ 110 34.02 +/- 9.49 0.003% * 0.1332% (0.17 0.02 0.02) = 0.000% HB THR 39 - HE22 GLN 16 21.05 +/- 2.74 0.001% * 0.2965% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 110 20.90 +/- 2.58 0.001% * 0.2609% (0.33 0.02 0.02) = 0.000% HB3 HIS+ 5 - HE22 GLN 16 22.80 +/- 2.77 0.001% * 0.2971% (0.37 0.02 0.02) = 0.000% HA1 GLY 92 - HN LYS+ 110 25.26 +/- 4.74 0.001% * 0.3299% (0.41 0.02 0.02) = 0.000% HB THR 39 - HN HIS+ 5 32.59 +/- 7.71 0.000% * 0.6230% (0.78 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 5 24.34 +/- 2.99 0.001% * 0.3773% (0.47 0.02 0.02) = 0.000% HB THR 38 - HN HIS+ 5 33.23 +/- 8.96 0.001% * 0.1927% (0.24 0.02 0.02) = 0.000% HB THR 95 - HN LYS+ 110 24.86 +/- 3.64 0.000% * 0.3299% (0.41 0.02 0.02) = 0.000% HB THR 38 - HE22 GLN 16 21.62 +/- 3.46 0.001% * 0.0917% (0.11 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 566 (1.70, 7.96, 121.20 ppm): 9 chemical-shift based assignments, quality = 0.25, support = 6.98, residual support = 127.4: HB2 GLN 16 - HE22 GLN 16 2.72 +/- 0.95 80.740% * 50.5191% (0.26 7.04 74.32) = 90.991% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 16.507% * 22.9151% (0.12 6.79 708.91) = 8.438% kept HB2 GLU- 18 - HE22 GLN 16 6.65 +/- 0.67 1.487% * 11.5958% (0.20 2.15 7.50) = 0.385% HB3 GLU- 18 - HE22 GLN 16 7.04 +/- 0.80 0.577% * 14.3091% (0.22 2.40 7.50) = 0.184% HB VAL 99 - HE22 GLN 16 8.51 +/- 2.18 0.177% * 0.2258% (0.41 0.02 2.84) = 0.001% HG2 LYS+ 66 - HE22 GLN 16 9.74 +/- 1.83 0.330% * 0.0611% (0.11 0.02 0.02) = 0.000% HB ILE 48 - HE22 GLN 16 10.92 +/- 2.14 0.143% * 0.0870% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 55 - HE22 GLN 16 11.37 +/- 1.88 0.039% * 0.2258% (0.41 0.02 0.02) = 0.000% HB3 MET 126 - HE22 GLN 16 57.07 +/-11.60 0.000% * 0.0611% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 567 (7.75, 7.96, 121.20 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.15) kept Peak 568 (4.75, 8.40, 121.12 ppm): 7 chemical-shift based assignments, quality = 0.121, support = 1.54, residual support = 4.77: O HA HIS+ 5 - HN HIS+ 6 3.57 +/- 0.03 84.933% * 73.0422% (0.12 1.59 5.06) = 94.355% kept HA HIS+ 7 - HN HIS+ 6 4.84 +/- 0.37 15.052% * 24.6581% (0.09 0.74 0.02) = 5.645% kept HA VAL 40 - HN HIS+ 6 30.70 +/- 8.23 0.003% * 0.9123% (0.12 0.02 0.02) = 0.000% HA PRO 31 - HN HIS+ 6 26.21 +/- 6.93 0.010% * 0.1612% (0.02 0.02 0.02) = 0.000% HA MET 118 - HN HIS+ 6 41.59 +/-14.58 0.000% * 0.9204% (0.12 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 6 23.48 +/- 3.01 0.002% * 0.1446% (0.02 0.02 0.02) = 0.000% HA ASP- 115 - HN HIS+ 6 36.00 +/-12.22 0.000% * 0.1612% (0.02 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 569 (0.90, 8.40, 121.12 ppm): 17 chemical-shift based assignments, quality = 0.0915, support = 0.0196, residual support = 0.0196: QD1 LEU 67 - HN HIS+ 6 23.34 +/- 5.88 11.430% * 8.3035% (0.11 0.02 0.02) = 16.156% kept QD1 ILE 100 - HN HIS+ 6 18.54 +/- 6.99 18.403% * 5.1496% (0.07 0.02 0.02) = 16.133% kept QG2 VAL 105 - HN HIS+ 6 20.94 +/- 6.74 10.556% * 8.8169% (0.12 0.02 0.02) = 15.844% kept QG1 VAL 80 - HN HIS+ 6 22.61 +/- 6.74 7.690% * 8.0670% (0.11 0.02 0.02) = 10.560% kept QG1 VAL 47 - HN HIS+ 6 22.84 +/- 5.24 5.799% * 8.6808% (0.12 0.02 0.02) = 8.570% kept QG2 VAL 99 - HN HIS+ 6 17.94 +/- 5.04 13.295% * 2.5010% (0.03 0.02 0.02) = 5.660% kept QG1 VAL 40 - HN HIS+ 6 26.49 +/- 7.26 6.181% * 4.7325% (0.06 0.02 0.02) = 4.980% kept QG2 VAL 47 - HN HIS+ 6 23.31 +/- 5.59 5.348% * 5.0926% (0.07 0.02 0.02) = 4.636% kept QG2 VAL 73 - HN HIS+ 6 19.65 +/- 4.01 7.380% * 2.7763% (0.04 0.02 0.02) = 3.488% kept QG2 VAL 87 - HN HIS+ 6 27.38 +/- 6.42 2.141% * 8.0670% (0.11 0.02 0.02) = 2.941% kept HG13 ILE 68 - HN HIS+ 6 24.24 +/- 4.03 2.104% * 7.8026% (0.11 0.02 0.02) = 2.795% kept QG2 VAL 125 - HN HIS+ 6 47.03 +/-18.16 2.759% * 5.0926% (0.07 0.02 0.02) = 2.392% kept HG2 LYS+ 78 - HN HIS+ 6 27.07 +/- 8.31 1.743% * 7.8026% (0.11 0.02 0.02) = 2.315% kept HG LEU 74 - HN HIS+ 6 23.52 +/- 3.32 1.761% * 4.9635% (0.07 0.02 0.02) = 1.488% kept QG1 VAL 122 - HN HIS+ 6 42.42 +/-15.04 0.746% * 6.8743% (0.09 0.02 0.02) = 0.873% QG2 VAL 122 - HN HIS+ 6 42.46 +/-15.22 1.932% * 2.5010% (0.03 0.02 0.02) = 0.822% HD3 LYS+ 120 - HN HIS+ 6 47.27 +/-17.16 0.732% * 2.7763% (0.04 0.02 0.02) = 0.346% Distance limit 5.50 A violated in 20 structures by 5.71 A, eliminated. Peak unassigned. Peak 570 (7.31, 7.32, 121.07 ppm): 2 diagonal assignments: * HN ARG+ 84 - HN ARG+ 84 (0.96) kept HE21 GLN 16 - HE21 GLN 16 (0.59) kept Peak 571 (7.66, 7.32, 121.07 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.38) kept Reference assignment not found: HN TYR 83 - HN ARG+ 84 Peak 572 (1.77, 7.32, 121.07 ppm): 28 chemical-shift based assignments, quality = 0.749, support = 3.94, residual support = 119.2: * O HB2 ARG+ 84 - HN ARG+ 84 2.80 +/- 0.52 65.770% * 48.8469% (0.86 3.20 16.94) = 82.933% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 27.020% * 21.2544% (0.14 8.48 708.91) = 14.825% kept HB VAL 94 - HE21 GLN 16 5.82 +/- 1.62 2.554% * 17.5437% (0.50 1.97 8.03) = 1.157% kept HB3 ARG+ 53 - HE21 GLN 16 6.65 +/- 1.69 4.570% * 9.1960% (0.56 0.92 0.02) = 1.085% kept HB VAL 94 - HN ARG+ 84 12.81 +/- 2.31 0.043% * 0.2818% (0.80 0.02 0.02) = 0.000% HG2 PRO 31 - HE21 GLN 16 16.25 +/- 3.29 0.008% * 0.0999% (0.28 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN ARG+ 84 16.75 +/- 2.61 0.002% * 0.3156% (0.89 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN ARG+ 84 20.36 +/- 5.66 0.002% * 0.3249% (0.92 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN ARG+ 84 26.12 +/- 6.56 0.002% * 0.2940% (0.83 0.02 0.02) = 0.000% HB2 ARG+ 84 - HE21 GLN 16 16.64 +/- 1.82 0.002% * 0.1933% (0.55 0.02 0.02) = 0.000% HG2 LYS+ 108 - HE21 GLN 16 18.04 +/- 2.65 0.002% * 0.2057% (0.58 0.02 0.02) = 0.000% HD3 PRO 52 - HN ARG+ 84 14.76 +/- 1.32 0.004% * 0.0792% (0.22 0.02 0.02) = 0.000% HD2 LYS+ 110 - HE21 GLN 16 21.68 +/- 5.57 0.004% * 0.0619% (0.18 0.02 0.02) = 0.000% HB2 HIS+ 7 - HE21 GLN 16 18.98 +/- 2.83 0.001% * 0.1861% (0.53 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN ARG+ 84 26.70 +/- 6.80 0.004% * 0.0696% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE21 GLN 16 17.19 +/- 2.35 0.002% * 0.0688% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE21 GLN 16 17.99 +/- 3.30 0.003% * 0.0344% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 84 20.35 +/- 5.42 0.002% * 0.0543% (0.15 0.02 0.02) = 0.000% HB3 HIS+ 7 - HE21 GLN 16 19.61 +/- 3.01 0.002% * 0.0441% (0.12 0.02 0.02) = 0.000% HD2 LYS+ 110 - HN ARG+ 84 23.46 +/- 5.89 0.001% * 0.0979% (0.28 0.02 0.02) = 0.000% HG2 PRO 31 - HN ARG+ 84 26.30 +/- 4.91 0.000% * 0.1578% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ARG+ 84 24.89 +/- 4.29 0.000% * 0.1086% (0.31 0.02 0.02) = 0.000% HB3 PRO 116 - HE21 GLN 16 31.36 +/- 7.53 0.000% * 0.1085% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE21 GLN 16 27.22 +/- 6.35 0.000% * 0.0390% (0.11 0.02 0.02) = 0.000% HB3 PRO 116 - HN ARG+ 84 32.66 +/- 7.76 0.000% * 0.1713% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN ARG+ 84 28.94 +/- 6.40 0.000% * 0.0616% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE21 GLN 16 35.24 +/- 7.65 0.000% * 0.0390% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ARG+ 84 36.35 +/- 7.50 0.000% * 0.0616% (0.17 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.27, 7.32, 121.07 ppm): 34 chemical-shift based assignments, quality = 0.835, support = 4.42, residual support = 160.9: * O HA ARG+ 84 - HN ARG+ 84 2.81 +/- 0.08 66.283% * 33.8982% (1.00 3.54 16.94) = 77.952% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 26.350% * 21.0211% (0.26 8.48 708.91) = 19.217% kept HA PRO 52 - HE21 GLN 16 6.44 +/- 1.51 3.538% * 13.1859% (0.62 2.22 708.91) = 1.619% kept HA SER 85 - HN ARG+ 84 5.19 +/- 0.29 1.935% * 14.5166% (0.98 1.55 12.27) = 0.975% HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.375% * 11.5625% (0.40 3.04 3.84) = 0.150% HA GLU- 18 - HE21 GLN 16 6.91 +/- 1.16 0.852% * 2.8770% (0.46 0.65 7.50) = 0.085% HA GLU- 75 - HE21 GLN 16 8.28 +/- 1.75 0.253% * 0.1053% (0.55 0.02 0.19) = 0.001% HA LEU 90 - HN ARG+ 84 11.25 +/- 3.01 0.185% * 0.0788% (0.41 0.02 0.02) = 0.001% HA GLU- 75 - HN ARG+ 84 10.02 +/- 2.24 0.065% * 0.1663% (0.86 0.02 0.02) = 0.000% HA ALA 91 - HN ARG+ 84 11.91 +/- 3.53 0.053% * 0.1850% (0.96 0.02 0.02) = 0.000% HA VAL 73 - HN ARG+ 84 11.59 +/- 2.13 0.022% * 0.1203% (0.62 0.02 0.02) = 0.000% HA ALA 91 - HE21 GLN 16 13.40 +/- 2.18 0.013% * 0.1171% (0.61 0.02 0.02) = 0.000% HA GLU- 56 - HE21 GLN 16 12.57 +/- 2.45 0.015% * 0.0785% (0.41 0.02 0.02) = 0.000% HA THR 106 - HE21 GLN 16 13.29 +/- 2.27 0.013% * 0.0736% (0.38 0.02 0.02) = 0.000% HD3 PRO 59 - HE21 GLN 16 14.36 +/- 2.06 0.005% * 0.1190% (0.62 0.02 0.02) = 0.000% HA THR 106 - HN ARG+ 84 16.55 +/- 4.43 0.005% * 0.1163% (0.60 0.02 0.02) = 0.000% HA VAL 65 - HE21 GLN 16 14.84 +/- 1.89 0.005% * 0.1211% (0.63 0.02 0.02) = 0.000% HA ARG+ 84 - HE21 GLN 16 15.23 +/- 2.10 0.004% * 0.1214% (0.63 0.02 0.02) = 0.000% HA PRO 52 - HN ARG+ 84 16.47 +/- 2.07 0.002% * 0.1879% (0.98 0.02 0.02) = 0.000% HD3 PRO 52 - HN ARG+ 84 14.76 +/- 1.32 0.004% * 0.0783% (0.41 0.02 0.02) = 0.000% HA LYS+ 108 - HN ARG+ 84 20.03 +/- 5.58 0.005% * 0.0533% (0.28 0.02 0.02) = 0.000% HA LEU 90 - HE21 GLN 16 15.75 +/- 2.02 0.005% * 0.0499% (0.26 0.02 0.02) = 0.000% HA SER 85 - HE21 GLN 16 17.34 +/- 1.87 0.002% * 0.1190% (0.62 0.02 0.02) = 0.000% HA GLU- 18 - HN ARG+ 84 18.16 +/- 2.60 0.002% * 0.1392% (0.72 0.02 0.02) = 0.000% HA GLU- 56 - HN ARG+ 84 20.21 +/- 3.93 0.001% * 0.1240% (0.64 0.02 0.02) = 0.000% HA VAL 65 - HN ARG+ 84 21.22 +/- 3.83 0.001% * 0.1913% (0.99 0.02 0.02) = 0.000% HA LYS+ 108 - HE21 GLN 16 17.88 +/- 3.30 0.003% * 0.0337% (0.18 0.02 0.02) = 0.000% HD3 PRO 59 - HN ARG+ 84 21.83 +/- 3.92 0.000% * 0.1879% (0.98 0.02 0.02) = 0.000% HA PRO 59 - HE21 GLN 16 16.52 +/- 2.09 0.003% * 0.0303% (0.16 0.02 0.02) = 0.000% HA HIS+ 4 - HE21 GLN 16 20.63 +/- 2.98 0.001% * 0.0499% (0.26 0.02 0.02) = 0.000% HA HIS+ 4 - HN ARG+ 84 27.39 +/- 7.12 0.000% * 0.0788% (0.41 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 84 23.47 +/- 4.09 0.000% * 0.0478% (0.25 0.02 0.02) = 0.000% HA2 GLY 114 - HN ARG+ 84 30.44 +/- 6.80 0.000% * 0.1009% (0.52 0.02 0.02) = 0.000% HA2 GLY 114 - HE21 GLN 16 28.75 +/- 6.25 0.000% * 0.0639% (0.33 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.87, 7.32, 121.07 ppm): 20 chemical-shift based assignments, quality = 0.557, support = 4.85, residual support = 222.0: * O HB3 ARG+ 84 - HN ARG+ 84 3.33 +/- 0.40 50.185% * 47.7021% (0.76 3.20 16.94) = 64.889% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 37.278% * 28.8309% (0.17 8.48 708.91) = 29.132% kept HB3 GLN 16 - HE21 GLN 16 4.64 +/- 0.42 10.419% * 21.1360% (0.21 5.02 74.32) = 5.969% kept HB3 LYS+ 72 - HE21 GLN 16 9.41 +/- 2.13 1.167% * 0.1498% (0.38 0.02 0.02) = 0.005% HB2 PRO 104 - HE21 GLN 16 10.21 +/- 2.17 0.655% * 0.1598% (0.41 0.02 0.02) = 0.003% HB3 LYS+ 72 - HN ARG+ 84 12.11 +/- 3.66 0.111% * 0.2366% (0.60 0.02 0.02) = 0.001% HB2 PRO 104 - HN ARG+ 84 13.54 +/- 3.57 0.034% * 0.2524% (0.64 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE21 GLN 16 11.29 +/- 1.74 0.077% * 0.0616% (0.16 0.02 0.02) = 0.000% HB2 GLU- 10 - HE21 GLN 16 14.15 +/- 2.56 0.028% * 0.1202% (0.31 0.02 0.02) = 0.000% HB3 GLN 16 - HN ARG+ 84 16.65 +/- 3.05 0.014% * 0.1331% (0.34 0.02 0.02) = 0.000% HD3 PRO 52 - HN ARG+ 84 14.76 +/- 1.32 0.009% * 0.1074% (0.27 0.02 0.02) = 0.000% HB3 ARG+ 84 - HE21 GLN 16 16.59 +/- 2.03 0.004% * 0.1887% (0.48 0.02 0.02) = 0.000% HB2 GLU- 10 - HN ARG+ 84 21.87 +/- 5.41 0.002% * 0.1899% (0.48 0.02 0.02) = 0.000% HG3 PRO 112 - HN ARG+ 84 25.66 +/- 6.00 0.005% * 0.0602% (0.15 0.02 0.02) = 0.000% HB3 PRO 59 - HE21 GLN 16 16.61 +/- 2.42 0.006% * 0.0381% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ARG+ 84 18.88 +/- 3.02 0.002% * 0.0973% (0.25 0.02 0.02) = 0.000% HG3 PRO 112 - HE21 GLN 16 23.79 +/- 5.54 0.002% * 0.0381% (0.10 0.02 0.02) = 0.000% HB3 PRO 59 - HN ARG+ 84 23.40 +/- 4.54 0.001% * 0.0602% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ARG+ 84 43.04 +/- 9.82 0.000% * 0.2680% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 120 - HE21 GLN 16 42.40 +/- 9.87 0.000% * 0.1696% (0.43 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.66, 7.32, 121.07 ppm): 28 chemical-shift based assignments, quality = 0.922, support = 4.23, residual support = 73.8: * HG3 ARG+ 84 - HN ARG+ 84 2.62 +/- 0.59 70.880% * 76.4068% (1.00 3.85 16.94) = 91.774% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 25.788% * 18.8058% (0.11 8.48 708.91) = 8.218% kept HB3 GLU- 18 - HE21 GLN 16 7.34 +/- 1.06 1.423% * 0.1222% (0.31 0.02 7.50) = 0.003% HB2 GLU- 18 - HE21 GLN 16 6.92 +/- 1.09 0.659% * 0.1321% (0.33 0.02 7.50) = 0.001% HB3 MET 97 - HE21 GLN 16 8.64 +/- 2.25 0.326% * 0.2317% (0.58 0.02 0.02) = 0.001% HD3 LYS+ 66 - HE21 GLN 16 9.59 +/- 1.99 0.344% * 0.2177% (0.55 0.02 0.02) = 0.001% HG2 LYS+ 66 - HE21 GLN 16 9.29 +/- 1.95 0.362% * 0.1823% (0.46 0.02 0.02) = 0.001% HB VAL 99 - HE21 GLN 16 8.50 +/- 2.16 0.151% * 0.0559% (0.14 0.02 2.84) = 0.000% HD3 LYS+ 55 - HE21 GLN 16 11.00 +/- 1.44 0.040% * 0.0559% (0.14 0.02 0.02) = 0.000% HB3 MET 97 - HN ARG+ 84 17.78 +/- 4.14 0.003% * 0.3660% (0.92 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE21 GLN 16 15.48 +/- 1.37 0.004% * 0.2510% (0.63 0.02 0.02) = 0.000% HD3 LYS+ 66 - HN ARG+ 84 17.07 +/- 3.38 0.002% * 0.3439% (0.86 0.02 0.02) = 0.000% HB2 GLU- 18 - HN ARG+ 84 17.54 +/- 3.05 0.003% * 0.2086% (0.52 0.02 0.02) = 0.000% HB2 HIS+ 8 - HE21 GLN 16 17.49 +/- 3.24 0.002% * 0.2510% (0.63 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN ARG+ 84 17.33 +/- 2.95 0.002% * 0.2879% (0.72 0.02 0.02) = 0.000% HB3 GLU- 18 - HN ARG+ 84 18.45 +/- 3.17 0.002% * 0.1930% (0.48 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN ARG+ 84 17.74 +/- 3.78 0.004% * 0.0883% (0.22 0.02 0.02) = 0.000% HB2 HIS+ 8 - HN ARG+ 84 25.05 +/- 6.31 0.001% * 0.3965% (1.00 0.02 0.02) = 0.000% HB3 ARG+ 22 - HE21 GLN 16 17.44 +/- 1.64 0.001% * 0.2177% (0.55 0.02 0.02) = 0.000% HD3 PRO 52 - HN ARG+ 84 14.76 +/- 1.32 0.003% * 0.0701% (0.18 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN ARG+ 84 25.72 +/- 5.44 0.000% * 0.3439% (0.86 0.02 0.02) = 0.000% HB VAL 99 - HN ARG+ 84 18.89 +/- 2.76 0.001% * 0.0883% (0.22 0.02 0.02) = 0.000% HG LEU 23 - HE21 GLN 16 20.09 +/- 1.51 0.000% * 0.0387% (0.10 0.02 0.02) = 0.000% HG LEU 23 - HN ARG+ 84 28.19 +/- 6.28 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN ARG+ 84 43.70 +/- 9.74 0.000% * 0.0694% (0.17 0.02 0.02) = 0.000% HB3 MET 126 - HN ARG+ 84 57.04 +/-12.23 0.000% * 0.2879% (0.72 0.02 0.02) = 0.000% HD2 LYS+ 120 - HE21 GLN 16 43.04 +/-10.28 0.000% * 0.0440% (0.11 0.02 0.02) = 0.000% HB3 MET 126 - HE21 GLN 16 57.11 +/-11.84 0.000% * 0.1823% (0.46 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 576 (4.65, 7.32, 121.07 ppm): 10 chemical-shift based assignments, quality = 0.256, support = 4.65, residual support = 275.8: O HA TYR 83 - HN ARG+ 84 2.94 +/- 0.46 68.691% * 39.9523% (0.34 2.25 4.33) = 61.471% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 31.261% * 55.0237% (0.12 8.48 708.91) = 38.529% kept HA LYS+ 20 - HE21 GLN 16 11.72 +/- 1.53 0.032% * 0.6580% (0.63 0.02 0.02) = 0.000% HA LYS+ 20 - HN ARG+ 84 21.58 +/- 4.01 0.002% * 1.0394% (0.99 0.02 0.02) = 0.000% HA TYR 83 - HE21 GLN 16 14.29 +/- 2.12 0.007% * 0.2250% (0.21 0.02 0.02) = 0.000% HD3 PRO 52 - HN ARG+ 84 14.76 +/- 1.32 0.005% * 0.2051% (0.20 0.02 0.02) = 0.000% HA ASP- 36 - HE21 GLN 16 21.20 +/- 2.91 0.001% * 0.5508% (0.53 0.02 0.02) = 0.000% HA ASP- 36 - HN ARG+ 84 30.73 +/- 3.93 0.000% * 0.8701% (0.83 0.02 0.02) = 0.000% HA LYS+ 120 - HN ARG+ 84 42.45 +/- 9.89 0.000% * 0.9036% (0.86 0.02 0.02) = 0.000% HA LYS+ 120 - HE21 GLN 16 41.86 +/- 9.44 0.000% * 0.5721% (0.55 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 577 (3.68, 7.32, 121.07 ppm): 12 chemical-shift based assignments, quality = 0.559, support = 7.13, residual support = 662.3: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 48.304% * 64.6764% (0.52 8.48 708.91) = 78.651% kept HD2 PRO 52 - HE21 GLN 16 4.23 +/- 1.15 25.193% * 23.2289% (0.56 2.81 708.91) = 14.733% kept HA LYS+ 81 - HN ARG+ 84 4.66 +/- 1.39 25.380% * 10.3458% (0.99 0.72 4.22) = 6.610% kept HA ILE 48 - HE21 GLN 16 10.22 +/- 2.31 1.050% * 0.1839% (0.63 0.02 0.02) = 0.005% HD2 PRO 52 - HN ARG+ 84 15.19 +/- 1.62 0.017% * 0.2611% (0.89 0.02 0.02) = 0.000% HD3 PRO 52 - HN ARG+ 84 14.76 +/- 1.32 0.017% * 0.2410% (0.82 0.02 0.02) = 0.000% HA LYS+ 81 - HE21 GLN 16 15.64 +/- 2.11 0.021% * 0.1827% (0.62 0.02 0.02) = 0.000% HA ILE 48 - HN ARG+ 84 19.92 +/- 4.01 0.005% * 0.2905% (0.99 0.02 0.02) = 0.000% HA SER 27 - HN ARG+ 84 27.02 +/- 7.29 0.004% * 0.2885% (0.99 0.02 0.02) = 0.000% HA SER 27 - HE21 GLN 16 19.56 +/- 3.00 0.003% * 0.1827% (0.62 0.02 0.02) = 0.000% HB2 HIS+ 4 - HE21 GLN 16 21.77 +/- 3.23 0.003% * 0.0460% (0.16 0.02 0.02) = 0.000% HB2 HIS+ 4 - HN ARG+ 84 28.29 +/- 7.37 0.001% * 0.0726% (0.25 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 578 (8.41, 8.42, 120.82 ppm): 1 diagonal assignment: * HN HIS+ 6 - HN HIS+ 6 (0.79) kept Peak 579 (4.75, 8.42, 120.82 ppm): 7 chemical-shift based assignments, quality = 0.919, support = 1.54, residual support = 4.75: * O HA HIS+ 5 - HN HIS+ 6 3.57 +/- 0.03 84.933% * 71.9826% (0.93 1.59 5.06) = 94.039% kept HA HIS+ 7 - HN HIS+ 6 4.84 +/- 0.37 15.052% * 25.7458% (0.72 0.74 0.02) = 5.961% kept HA VAL 40 - HN HIS+ 6 30.70 +/- 8.23 0.003% * 0.8951% (0.92 0.02 0.02) = 0.000% HA PRO 31 - HN HIS+ 6 26.21 +/- 6.93 0.010% * 0.1807% (0.19 0.02 0.02) = 0.000% HA MET 118 - HN HIS+ 6 41.59 +/-14.58 0.000% * 0.9111% (0.94 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 6 23.48 +/- 3.01 0.002% * 0.1438% (0.15 0.02 0.02) = 0.000% HA ASP- 115 - HN HIS+ 6 36.00 +/-12.22 0.000% * 0.1409% (0.15 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 580 (2.75, 8.45, 120.81 ppm): 8 chemical-shift based assignments, quality = 0.356, support = 0.817, residual support = 3.77: * HB2 HIS+ 5 - HN HIS+ 6 3.58 +/- 0.51 38.958% * 74.0163% (0.46 0.75 5.06) = 73.215% kept O HB3 HIS+ 6 - HN HIS+ 6 3.23 +/- 0.42 61.036% * 17.2834% (0.08 1.00 0.27) = 26.785% kept HE3 LYS+ 20 - HN HIS+ 6 24.22 +/- 5.88 0.001% * 1.7701% (0.41 0.02 0.02) = 0.000% HB3 ASN 15 - HN HIS+ 6 19.83 +/- 3.60 0.002% * 1.0384% (0.24 0.02 0.02) = 0.000% HB3 PHE 21 - HN HIS+ 6 25.25 +/- 6.59 0.001% * 1.3558% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 6 23.48 +/- 3.01 0.001% * 1.7207% (0.40 0.02 0.02) = 0.000% HA1 GLY 58 - HN HIS+ 6 29.17 +/- 4.25 0.000% * 1.8546% (0.43 0.02 0.02) = 0.000% HB3 ASP- 115 - HN HIS+ 6 36.87 +/-11.86 0.000% * 0.9607% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 581 (4.75, 8.45, 120.81 ppm): 7 chemical-shift based assignments, quality = 0.449, support = 1.54, residual support = 4.77: O HA HIS+ 5 - HN HIS+ 6 3.57 +/- 0.03 84.933% * 73.0422% (0.46 1.59 5.06) = 94.355% kept HA HIS+ 7 - HN HIS+ 6 4.84 +/- 0.37 15.052% * 24.6581% (0.33 0.74 0.02) = 5.645% kept HA VAL 40 - HN HIS+ 6 30.70 +/- 8.23 0.003% * 0.9123% (0.45 0.02 0.02) = 0.000% HA PRO 31 - HN HIS+ 6 26.21 +/- 6.93 0.010% * 0.1612% (0.08 0.02 0.02) = 0.000% HA MET 118 - HN HIS+ 6 41.59 +/-14.58 0.000% * 0.9204% (0.46 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 6 23.48 +/- 3.01 0.002% * 0.1446% (0.07 0.02 0.02) = 0.000% HA ASP- 115 - HN HIS+ 6 36.00 +/-12.22 0.000% * 0.1612% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 582 (8.62, 8.63, 120.72 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (0.92) kept Peak 583 (4.27, 8.63, 120.72 ppm): 18 chemical-shift based assignments, quality = 0.983, support = 3.72, residual support = 11.2: O HA ARG+ 84 - HN SER 85 2.29 +/- 0.11 79.655% * 45.8816% (0.98 3.64 12.27) = 77.973% kept * O HA SER 85 - HN SER 85 2.89 +/- 0.02 19.973% * 51.6891% (1.00 4.02 7.55) = 22.026% kept HA LEU 90 - HN SER 85 9.11 +/- 2.87 0.313% * 0.1354% (0.53 0.02 0.02) = 0.001% HA ALA 91 - HN SER 85 10.52 +/- 2.93 0.039% * 0.2568% (1.00 0.02 0.02) = 0.000% HA GLU- 75 - HN SER 85 12.16 +/- 1.74 0.005% * 0.1967% (0.76 0.02 0.02) = 0.000% HA VAL 73 - HN SER 85 12.85 +/- 2.26 0.006% * 0.1662% (0.64 0.02 0.02) = 0.000% HA THR 106 - HN SER 85 19.02 +/- 5.34 0.002% * 0.1869% (0.73 0.02 0.02) = 0.000% HA PRO 52 - HN SER 85 17.55 +/- 2.97 0.001% * 0.2574% (1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 85 15.83 +/- 2.14 0.001% * 0.1047% (0.41 0.02 0.02) = 0.000% HA GLU- 18 - HN SER 85 18.93 +/- 3.69 0.001% * 0.1561% (0.61 0.02 0.02) = 0.000% HA VAL 65 - HN SER 85 21.53 +/- 4.11 0.000% * 0.2551% (0.99 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 85 22.57 +/- 6.41 0.001% * 0.0509% (0.20 0.02 0.02) = 0.000% HA PRO 104 - HN SER 85 17.42 +/- 3.92 0.001% * 0.0397% (0.15 0.02 0.02) = 0.000% HD3 PRO 59 - HN SER 85 23.03 +/- 4.09 0.000% * 0.2574% (1.00 0.02 0.02) = 0.000% HA GLU- 56 - HN SER 85 21.47 +/- 4.65 0.000% * 0.1354% (0.53 0.02 0.02) = 0.000% HA PRO 59 - HN SER 85 24.61 +/- 4.60 0.000% * 0.0451% (0.17 0.02 0.02) = 0.000% HA HIS+ 4 - HN SER 85 27.75 +/- 7.04 0.000% * 0.0795% (0.31 0.02 0.02) = 0.000% HA2 GLY 114 - HN SER 85 32.81 +/- 7.44 0.000% * 0.1058% (0.41 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 584 (3.85, 8.63, 120.72 ppm): 11 chemical-shift based assignments, quality = 0.551, support = 2.75, residual support = 6.45: O HB2 SER 85 - HN SER 85 3.19 +/- 0.61 83.405% * 26.7978% (0.34 2.84 7.55) = 67.944% kept * HD3 PRO 86 - HN SER 85 4.57 +/- 0.21 14.873% * 70.8566% (1.00 2.56 4.12) = 32.037% kept HA VAL 87 - HN SER 85 7.00 +/- 0.48 1.075% * 0.3805% (0.69 0.02 0.23) = 0.012% HB3 SER 88 - HN SER 85 8.34 +/- 1.51 0.443% * 0.4234% (0.76 0.02 0.88) = 0.006% HA2 GLY 92 - HN SER 85 11.16 +/- 2.83 0.156% * 0.1540% (0.28 0.02 0.02) = 0.001% HA VAL 13 - HN SER 85 17.82 +/- 4.46 0.033% * 0.2277% (0.41 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 85 15.83 +/- 2.14 0.011% * 0.3946% (0.71 0.02 0.02) = 0.000% HA ILE 48 - HN SER 85 20.79 +/- 4.24 0.003% * 0.2753% (0.50 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 85 24.67 +/- 4.49 0.001% * 0.3190% (0.58 0.02 0.02) = 0.000% HD3 PRO 116 - HN SER 85 35.14 +/- 7.53 0.000% * 0.0855% (0.15 0.02 0.02) = 0.000% HA VAL 125 - HN SER 85 55.13 +/-12.87 0.000% * 0.0855% (0.15 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 585 (4.84, 8.63, 120.72 ppm): 3 chemical-shift based assignments, quality = 0.389, support = 0.02, residual support = 0.02: HA THR 95 - HN SER 85 13.69 +/- 3.92 62.735% * 13.4187% (0.15 0.02 0.02) = 36.547% kept HA MET 97 - HN SER 85 17.54 +/- 4.64 14.022% * 59.7389% (0.69 0.02 0.02) = 36.365% kept HA GLU- 107 - HN SER 85 20.51 +/- 6.27 23.244% * 26.8424% (0.31 0.02 0.02) = 27.087% kept Distance limit 4.49 A violated in 20 structures by 7.58 A, eliminated. Peak unassigned. Peak 586 (4.04, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 2.99, residual support = 7.55: O HB3 SER 85 - HN SER 85 3.03 +/- 0.38 99.948% * 98.2240% (1.00 2.99 7.55) = 100.000% kept HB3 SER 77 - HN SER 85 12.58 +/- 1.69 0.035% * 0.3333% (0.51 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 85 15.83 +/- 2.14 0.009% * 0.3742% (0.57 0.02 0.02) = 0.000% HB2 SER 49 - HN SER 85 20.65 +/- 4.88 0.006% * 0.2946% (0.45 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 85 24.67 +/- 4.49 0.001% * 0.5913% (0.90 0.02 0.02) = 0.000% HB THR 38 - HN SER 85 31.65 +/- 3.36 0.000% * 0.1827% (0.28 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 587 (1.75, 8.63, 120.72 ppm): 8 chemical-shift based assignments, quality = 0.896, support = 3.28, residual support = 12.3: * HB2 ARG+ 84 - HN SER 85 3.93 +/- 0.61 99.600% * 97.7257% (0.90 3.28 12.27) = 99.998% kept HB VAL 94 - HN SER 85 13.32 +/- 2.41 0.168% * 0.6280% (0.94 0.02 0.02) = 0.001% HB3 GLU- 50 - HN SER 85 18.59 +/- 4.98 0.091% * 0.3232% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN SER 85 18.26 +/- 3.44 0.050% * 0.2265% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN SER 85 22.94 +/- 6.51 0.028% * 0.2492% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 85 15.83 +/- 2.14 0.045% * 0.1447% (0.22 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN SER 85 26.49 +/- 6.50 0.007% * 0.6129% (0.92 0.02 0.02) = 0.000% HB ILE 48 - HN SER 85 21.18 +/- 3.77 0.011% * 0.0899% (0.14 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 588 (1.89, 8.63, 120.72 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 3.19, residual support = 12.3: * HB3 ARG+ 84 - HN SER 85 3.59 +/- 0.42 99.826% * 95.2651% (0.73 3.19 12.27) = 99.999% kept HB3 GLN 16 - HN SER 85 17.68 +/- 3.76 0.105% * 0.8202% (1.00 0.02 0.02) = 0.001% HB3 GLU- 54 - HN SER 85 20.02 +/- 3.96 0.018% * 0.4001% (0.49 0.02 0.02) = 0.000% HB2 GLU- 10 - HN SER 85 22.35 +/- 5.46 0.009% * 0.7776% (0.94 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 85 15.83 +/- 2.14 0.026% * 0.2368% (0.29 0.02 0.02) = 0.000% HB3 GLN 102 - HN SER 85 20.16 +/- 4.05 0.013% * 0.3685% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN SER 85 25.01 +/- 5.39 0.003% * 0.2286% (0.28 0.02 0.02) = 0.000% HB3 MET 118 - HN SER 85 40.26 +/- 9.78 0.000% * 0.5318% (0.65 0.02 0.02) = 0.000% HB3 CYS 123 - HN SER 85 51.02 +/-12.51 0.000% * 0.7131% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN SER 85 45.00 +/-10.54 0.000% * 0.6582% (0.80 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 589 (4.70, 8.63, 120.72 ppm): 7 chemical-shift based assignments, quality = 0.154, support = 1.3, residual support = 1.25: HA TYR 83 - HN SER 85 5.88 +/- 0.38 98.850% * 77.0840% (0.15 1.30 1.25) = 99.945% kept HA GLN 16 - HN SER 85 17.49 +/- 3.88 0.497% * 4.9857% (0.65 0.02 0.02) = 0.033% HA THR 61 - HN SER 85 24.46 +/- 4.29 0.120% * 4.3634% (0.57 0.02 0.02) = 0.007% HD3 PRO 52 - HN SER 85 15.83 +/- 2.14 0.384% * 1.3530% (0.18 0.02 0.02) = 0.007% HA2 GLY 30 - HN SER 85 23.99 +/- 5.37 0.091% * 5.2940% (0.69 0.02 0.02) = 0.006% HA PRO 31 - HN SER 85 25.78 +/- 5.52 0.052% * 3.1685% (0.41 0.02 0.02) = 0.002% HA ASN 119 - HN SER 85 42.31 +/- 9.61 0.004% * 3.7514% (0.49 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 8 structures by 0.73 A, eliminated. Peak unassigned. Peak 590 (1.58, 7.98, 120.59 ppm): 26 chemical-shift based assignments, quality = 0.381, support = 6.93, residual support = 100.5: HG LEU 17 - HE22 GLN 16 3.43 +/- 0.97 42.154% * 54.3693% (0.46 7.04 71.67) = 61.252% kept HB3 LEU 17 - HE22 GLN 16 3.59 +/- 1.17 42.348% * 30.2276% (0.27 6.75 71.67) = 34.211% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 14.065% * 12.0506% (0.11 6.79 708.91) = 4.530% kept HB3 LYS+ 32 - HN LEU 43 11.20 +/- 2.54 0.421% * 0.3133% (0.94 0.02 0.02) = 0.004% HB ILE 19 - HE22 GLN 16 9.26 +/- 1.90 0.411% * 0.1640% (0.49 0.02 0.02) = 0.002% HB2 PRO 31 - HN LEU 43 13.90 +/- 4.01 0.064% * 0.3057% (0.92 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN LEU 43 10.23 +/- 2.03 0.103% * 0.1612% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE22 GLN 16 14.64 +/- 3.02 0.056% * 0.2258% (0.68 0.02 0.02) = 0.000% HD3 LYS+ 32 - HE22 GLN 16 14.52 +/- 3.10 0.066% * 0.1162% (0.35 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 43 13.60 +/- 2.58 0.031% * 0.2275% (0.68 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LEU 43 31.62 +/- 9.09 0.086% * 0.0737% (0.22 0.02 0.02) = 0.000% HB3 LEU 90 - HE22 GLN 16 16.09 +/- 3.20 0.087% * 0.0472% (0.14 0.02 0.02) = 0.000% HB2 PRO 31 - HE22 GLN 16 15.56 +/- 2.75 0.012% * 0.2203% (0.66 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LEU 43 16.45 +/- 4.40 0.010% * 0.2405% (0.72 0.02 0.02) = 0.000% HB3 LEU 9 - HN LEU 43 26.28 +/- 7.69 0.027% * 0.0655% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LEU 43 31.57 +/- 8.74 0.020% * 0.0826% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LEU 43 16.57 +/- 4.83 0.008% * 0.1875% (0.56 0.02 0.02) = 0.000% HG LEU 17 - HN LEU 43 17.49 +/- 2.82 0.004% * 0.2142% (0.64 0.02 0.02) = 0.000% HB3 LEU 17 - HN LEU 43 16.83 +/- 2.63 0.006% * 0.1243% (0.37 0.02 0.02) = 0.000% HB3 LEU 90 - HN LEU 43 23.74 +/- 5.18 0.006% * 0.0655% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 60 - HE22 GLN 16 18.65 +/- 2.03 0.002% * 0.1733% (0.52 0.02 0.02) = 0.000% HB3 LEU 9 - HE22 GLN 16 16.29 +/- 2.51 0.005% * 0.0472% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE22 GLN 16 18.34 +/- 1.58 0.002% * 0.1351% (0.41 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 43 16.58 +/- 1.49 0.003% * 0.0493% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE22 GLN 16 21.05 +/- 4.58 0.002% * 0.0595% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE22 GLN 16 21.25 +/- 4.25 0.001% * 0.0531% (0.16 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 591 (-0.12, 7.98, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.683, support = 4.63, residual support = 35.7: QD1 LEU 43 - HN LEU 43 3.78 +/- 0.84 99.730% * 99.6896% (0.68 4.63 35.73) = 99.999% kept QD1 LEU 43 - HE22 GLN 16 12.62 +/- 2.57 0.270% * 0.3104% (0.49 0.02 0.02) = 0.001% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 592 (2.09, 7.98, 120.59 ppm): 26 chemical-shift based assignments, quality = 0.65, support = 3.65, residual support = 59.4: O HB3 LEU 43 - HN LEU 43 2.18 +/- 0.23 81.526% * 20.2804% (0.56 3.30 35.73) = 70.635% kept * O HB2 LEU 43 - HN LEU 43 3.06 +/- 0.34 13.852% * 43.3383% (0.94 4.22 35.73) = 25.647% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 3.751% * 22.0369% (0.30 6.79 708.91) = 3.531% kept HB3 GLU- 75 - HE22 GLN 16 8.39 +/- 2.41 0.365% * 10.1002% (0.72 1.29 0.19) = 0.158% HG3 ARG+ 53 - HE22 GLN 16 6.11 +/- 1.20 0.466% * 1.4676% (0.14 0.95 0.02) = 0.029% HB2 LYS+ 110 - HN LEU 43 30.98 +/- 8.33 0.009% * 0.2005% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN LEU 43 31.73 +/- 9.24 0.010% * 0.1884% (0.86 0.02 0.02) = 0.000% HB VAL 65 - HN LEU 43 15.45 +/- 4.44 0.006% * 0.2054% (0.94 0.02 0.02) = 0.000% HG3 GLU- 56 - HE22 GLN 16 13.84 +/- 2.52 0.004% * 0.0824% (0.38 0.02 0.02) = 0.000% HG3 GLU- 56 - HN LEU 43 18.41 +/- 3.54 0.001% * 0.1143% (0.52 0.02 0.02) = 0.000% HA1 GLY 58 - HN LEU 43 15.67 +/- 3.32 0.003% * 0.0391% (0.18 0.02 0.02) = 0.000% HB VAL 65 - HE22 GLN 16 16.03 +/- 1.85 0.001% * 0.1481% (0.68 0.02 0.02) = 0.000% HB2 LEU 43 - HE22 GLN 16 17.00 +/- 2.96 0.001% * 0.1481% (0.68 0.02 0.02) = 0.000% HD3 LYS+ 110 - HE22 GLN 16 21.61 +/- 5.09 0.001% * 0.1358% (0.62 0.02 0.02) = 0.000% HB2 LYS+ 110 - HE22 GLN 16 20.33 +/- 4.10 0.001% * 0.1445% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN LEU 43 48.83 +/-15.00 0.000% * 0.1057% (0.48 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 43 16.58 +/- 1.49 0.001% * 0.0901% (0.41 0.02 0.02) = 0.000% HB3 LEU 43 - HE22 GLN 16 17.55 +/- 2.99 0.001% * 0.0886% (0.41 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.001% * 0.0282% (0.13 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LEU 43 22.21 +/- 3.07 0.000% * 0.2171% (0.99 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LEU 43 18.00 +/- 2.73 0.001% * 0.0430% (0.20 0.02 0.02) = 0.000% HB VAL 87 - HE22 GLN 16 22.38 +/- 3.21 0.000% * 0.1511% (0.69 0.02 0.02) = 0.000% HB VAL 87 - HN LEU 43 31.57 +/- 5.59 0.000% * 0.2096% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 120 - HE22 GLN 16 42.14 +/- 9.19 0.000% * 0.0762% (0.35 0.02 0.02) = 0.000% HB VAL 125 - HN LEU 43 59.54 +/-16.02 0.000% * 0.2096% (0.96 0.02 0.02) = 0.000% HB VAL 125 - HE22 GLN 16 53.15 +/-12.12 0.000% * 0.1511% (0.69 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.43, 7.98, 120.59 ppm): 20 chemical-shift based assignments, quality = 0.279, support = 3.53, residual support = 27.0: * QB ALA 42 - HN LEU 43 2.81 +/- 0.17 86.349% * 13.1544% (0.25 2.26 2.25) = 68.550% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 9.598% * 42.7375% (0.25 7.39 101.50) = 24.754% kept HD3 LYS+ 44 - HN LEU 43 5.62 +/- 0.95 2.809% * 39.4237% (0.72 2.32 5.50) = 6.684% kept QG2 THR 38 - HN LEU 43 6.35 +/- 0.81 0.904% * 0.1443% (0.31 0.02 0.02) = 0.008% QB ALA 37 - HN LEU 43 8.19 +/- 1.36 0.235% * 0.1443% (0.31 0.02 0.02) = 0.002% HG3 LYS+ 55 - HE22 GLN 16 11.06 +/- 1.74 0.047% * 0.3303% (0.70 0.02 0.02) = 0.001% HD3 LYS+ 44 - HE22 GLN 16 15.81 +/- 3.94 0.019% * 0.2447% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN LEU 43 18.80 +/- 3.76 0.006% * 0.4582% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN LEU 43 16.10 +/- 3.72 0.006% * 0.4582% (0.98 0.02 0.02) = 0.000% HG LEU 90 - HE22 GLN 16 16.33 +/- 3.16 0.006% * 0.3187% (0.68 0.02 0.02) = 0.000% HG LEU 90 - HN LEU 43 24.23 +/- 4.80 0.003% * 0.4422% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN LEU 43 36.25 +/-10.73 0.002% * 0.4512% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE22 GLN 16 18.16 +/- 2.08 0.002% * 0.3303% (0.70 0.02 0.02) = 0.000% QB ALA 42 - HE22 GLN 16 15.39 +/- 2.06 0.005% * 0.0840% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE22 GLN 16 18.64 +/- 2.17 0.001% * 0.2447% (0.52 0.02 0.02) = 0.000% QG2 THR 38 - HE22 GLN 16 17.09 +/- 2.44 0.003% * 0.1040% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN LEU 43 29.33 +/- 6.54 0.001% * 0.3395% (0.72 0.02 0.02) = 0.000% HG LEU 74 - HN LEU 43 17.95 +/- 2.01 0.002% * 0.1606% (0.34 0.02 0.02) = 0.000% QB ALA 37 - HE22 GLN 16 18.61 +/- 3.25 0.002% * 0.1040% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 113 - HE22 GLN 16 27.66 +/- 6.39 0.000% * 0.3252% (0.69 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.74, 7.98, 120.59 ppm): 12 chemical-shift based assignments, quality = 0.911, support = 3.83, residual support = 141.3: O HA LEU 43 - HN LEU 43 2.80 +/- 0.04 84.086% * 44.7200% (0.98 3.28 35.73) = 84.316% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 12.985% * 53.8558% (0.57 6.79 708.91) = 15.680% kept HA LYS+ 44 - HN LEU 43 5.14 +/- 0.15 2.260% * 0.0419% (0.15 0.02 5.50) = 0.002% HD3 PRO 104 - HE22 GLN 16 7.77 +/- 1.47 0.531% * 0.1531% (0.55 0.02 0.02) = 0.002% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.082% * 0.1889% (0.68 0.02 0.02) = 0.000% HA ILE 48 - HN LEU 43 11.14 +/- 0.67 0.023% * 0.2620% (0.94 0.02 0.15) = 0.000% HA LEU 43 - HE22 GLN 16 16.01 +/- 2.61 0.004% * 0.1964% (0.70 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.019% * 0.0302% (0.11 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 43 16.58 +/- 1.49 0.002% * 0.2201% (0.79 0.02 0.02) = 0.000% HD3 PRO 104 - HN LEU 43 20.12 +/- 2.71 0.001% * 0.2124% (0.76 0.02 0.02) = 0.000% HB3 SER 27 - HE22 GLN 16 18.04 +/- 3.70 0.005% * 0.0499% (0.18 0.02 0.02) = 0.000% HB3 SER 27 - HN LEU 43 20.69 +/- 4.02 0.001% * 0.0693% (0.25 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 595 (3.43, 7.98, 120.59 ppm): 14 chemical-shift based assignments, quality = 0.681, support = 6.78, residual support = 707.7: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 66.945% * 96.5201% (0.68 6.79 708.91) = 99.824% kept HA THR 39 - HN LEU 43 4.93 +/- 0.64 29.082% * 0.3595% (0.86 0.02 0.02) = 0.162% HB2 SER 69 - HE22 GLN 16 9.41 +/- 2.24 2.358% * 0.2928% (0.70 0.02 0.25) = 0.011% HA VAL 62 - HN LEU 43 12.88 +/- 2.32 0.368% * 0.3717% (0.89 0.02 0.02) = 0.002% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.700% * 0.0536% (0.13 0.02 0.02) = 0.001% HB2 SER 69 - HN LEU 43 16.92 +/- 4.31 0.074% * 0.4063% (0.98 0.02 0.02) = 0.000% HA ILE 48 - HN LEU 43 11.14 +/- 0.67 0.230% * 0.0743% (0.18 0.02 0.15) = 0.000% HA VAL 80 - HE22 GLN 16 13.16 +/- 1.98 0.120% * 0.1228% (0.29 0.02 0.02) = 0.000% HA VAL 62 - HE22 GLN 16 14.49 +/- 2.19 0.050% * 0.2679% (0.64 0.02 0.02) = 0.000% HB THR 79 - HE22 GLN 16 15.98 +/- 2.20 0.041% * 0.2961% (0.71 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 43 16.58 +/- 1.49 0.023% * 0.3945% (0.95 0.02 0.02) = 0.000% HA THR 39 - HE22 GLN 16 21.10 +/- 2.71 0.005% * 0.2591% (0.62 0.02 0.02) = 0.000% HB THR 79 - HN LEU 43 29.01 +/- 3.89 0.001% * 0.4108% (0.99 0.02 0.02) = 0.000% HA VAL 80 - HN LEU 43 26.13 +/- 4.02 0.002% * 0.1704% (0.41 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.08 A, kept. Peak 596 (0.47, 7.98, 120.59 ppm): 6 chemical-shift based assignments, quality = 0.906, support = 3.48, residual support = 42.8: QD2 LEU 43 - HN LEU 43 3.84 +/- 0.25 61.399% * 74.2524% (1.00 3.56 35.73) = 88.022% kept QD2 LEU 74 - HE22 GLN 16 4.50 +/- 1.08 33.283% * 17.4532% (0.27 3.10 101.50) = 11.215% kept QG2 ILE 68 - HE22 GLN 16 7.94 +/- 1.77 5.149% * 7.6663% (0.29 1.24 1.02) = 0.762% QD2 LEU 43 - HE22 GLN 16 14.45 +/- 2.98 0.092% * 0.3004% (0.72 0.02 0.02) = 0.001% QG2 ILE 68 - HN LEU 43 13.80 +/- 2.94 0.047% * 0.1713% (0.41 0.02 0.02) = 0.000% QD2 LEU 74 - HN LEU 43 15.18 +/- 2.04 0.029% * 0.1564% (0.37 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 597 (7.74, 7.98, 120.59 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.14) kept Reference assignment not found: HN ALA 42 - HN LEU 43 Peak 598 (8.21, 8.22, 120.46 ppm): 1 diagonal assignment: HN MET 118 - HN MET 118 (0.05) kept Reference assignment not found: HN ASN 119 - HN MET 118 Peak 601 (4.77, 8.31, 120.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 602 (8.29, 8.31, 120.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 607 (7.77, 7.77, 120.25 ppm): 2 diagonal assignments: HE21 GLN 16 - HE21 GLN 16 (0.10) kept HE22 GLN 16 - HE22 GLN 16 (0.07) kept Peak 608 (1.98, 7.77, 120.25 ppm): 24 chemical-shift based assignments, quality = 0.0929, support = 7.97, residual support = 701.5: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 56.272% * 49.5386% (0.10 8.48 708.91) = 74.234% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 24.776% * 37.4617% (0.09 6.79 708.91) = 24.717% kept HB3 GLU- 75 - HE22 GLN 16 8.39 +/- 2.41 5.739% * 3.2147% (0.04 1.29 0.19) = 0.491% HG3 PRO 104 - HE21 GLN 16 8.40 +/- 1.93 3.986% * 2.1638% (0.21 0.17 0.02) = 0.230% HB VAL 13 - HE22 GLN 16 6.69 +/- 1.02 3.466% * 2.0119% (0.05 0.63 1.90) = 0.186% HB VAL 13 - HE21 GLN 16 7.24 +/- 1.04 1.638% * 2.4569% (0.05 0.73 1.90) = 0.107% HG3 PRO 104 - HE22 GLN 16 8.54 +/- 1.53 0.874% * 1.2282% (0.20 0.10 0.02) = 0.029% HB3 GLU- 75 - HE21 GLN 16 8.29 +/- 2.10 1.659% * 0.0528% (0.04 0.02 0.19) = 0.002% HB2 HIS+ 14 - HE22 GLN 16 8.10 +/- 0.81 0.649% * 0.0991% (0.08 0.02 3.28) = 0.002% HB2 HIS+ 14 - HE21 GLN 16 8.88 +/- 0.90 0.390% * 0.1050% (0.09 0.02 3.28) = 0.001% HB VAL 105 - HE21 GLN 16 11.86 +/- 2.69 0.303% * 0.0945% (0.08 0.02 0.02) = 0.001% HB VAL 105 - HE22 GLN 16 11.91 +/- 2.43 0.196% * 0.0893% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 108 - HE21 GLN 16 16.86 +/- 3.02 0.013% * 0.3370% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 108 - HE22 GLN 16 17.00 +/- 2.61 0.010% * 0.3182% (0.26 0.02 0.02) = 0.000% HG2 PRO 86 - HE21 GLN 16 20.21 +/- 2.55 0.004% * 0.1276% (0.10 0.02 0.02) = 0.000% HB3 GLU- 109 - HE21 GLN 16 19.56 +/- 3.02 0.006% * 0.0945% (0.08 0.02 0.02) = 0.000% HG2 PRO 86 - HE22 GLN 16 20.27 +/- 2.88 0.004% * 0.1205% (0.10 0.02 0.02) = 0.000% HB3 GLU- 109 - HE22 GLN 16 19.45 +/- 2.70 0.005% * 0.0893% (0.07 0.02 0.02) = 0.000% HG2 GLU- 64 - HE21 GLN 16 18.00 +/- 1.96 0.005% * 0.0596% (0.05 0.02 0.02) = 0.000% HG2 GLU- 64 - HE22 GLN 16 18.50 +/- 1.74 0.004% * 0.0562% (0.05 0.02 0.02) = 0.000% HG3 PRO 116 - HE21 GLN 16 30.86 +/- 7.40 0.001% * 0.0596% (0.05 0.02 0.02) = 0.000% HG3 PRO 116 - HE22 GLN 16 30.79 +/- 6.99 0.001% * 0.0562% (0.05 0.02 0.02) = 0.000% HB VAL 122 - HE21 GLN 16 46.93 +/-11.32 0.000% * 0.0848% (0.07 0.02 0.02) = 0.000% HB VAL 122 - HE22 GLN 16 46.88 +/-10.99 0.000% * 0.0801% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 609 (1.90, 8.25, 120.21 ppm): 56 chemical-shift based assignments, quality = 0.588, support = 1.85, residual support = 41.5: O HB3 GLN 16 - HN GLN 16 2.97 +/- 0.51 54.579% * 32.0643% (0.34 2.54 74.32) = 55.170% kept * O HB3 MET 118 - HN MET 118 3.14 +/- 0.35 41.983% * 33.7361% (0.90 1.00 1.05) = 44.651% kept HD3 PRO 52 - HN GLN 16 7.97 +/- 1.15 0.247% * 18.5436% (0.16 3.02 708.91) = 0.144% HB2 GLU- 10 - HN GLU- 12 6.12 +/- 1.47 1.974% * 0.3255% (0.43 0.02 0.02) = 0.020% HB3 GLN 16 - HN GLU- 12 8.56 +/- 2.39 0.585% * 0.4403% (0.59 0.02 0.02) = 0.008% HB3 GLN 102 - HN GLN 16 11.71 +/- 3.71 0.355% * 0.3931% (0.52 0.02 0.02) = 0.004% HG3 LYS+ 120 - HN MET 118 9.33 +/- 0.88 0.062% * 0.1876% (0.25 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLN 16 11.45 +/- 2.34 0.050% * 0.1863% (0.25 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLN 16 12.66 +/- 2.42 0.018% * 0.4011% (0.54 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 12 14.82 +/- 4.16 0.011% * 0.6867% (0.92 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLN 16 15.44 +/- 3.64 0.028% * 0.2353% (0.31 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 12 17.27 +/- 3.45 0.005% * 0.7006% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN MET 118 44.57 +/-11.01 0.005% * 0.5403% (0.72 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 12 13.29 +/- 1.30 0.008% * 0.2148% (0.29 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN ASN 89 11.67 +/- 1.74 0.029% * 0.0455% (0.06 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 12 24.76 +/- 6.56 0.004% * 0.2985% (0.40 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 12 19.73 +/- 4.18 0.003% * 0.4110% (0.55 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ASN 89 21.28 +/- 6.21 0.009% * 0.1157% (0.15 0.02 0.02) = 0.000% HB2 GLU- 10 - HN ASN 89 25.08 +/- 6.75 0.011% * 0.0916% (0.12 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 12 36.99 +/-11.05 0.001% * 0.7260% (0.97 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 12 18.62 +/- 3.51 0.005% * 0.2018% (0.27 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 12 19.45 +/- 5.29 0.005% * 0.1616% (0.22 0.02 0.02) = 0.000% HB3 CYS 123 - HN MET 118 18.47 +/- 1.58 0.001% * 0.6228% (0.83 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLU- 12 21.79 +/- 4.62 0.002% * 0.3819% (0.51 0.02 0.02) = 0.000% HB ILE 29 - HN GLN 16 14.91 +/- 1.96 0.005% * 0.1155% (0.15 0.02 0.02) = 0.000% HB3 PRO 35 - HN MET 118 44.15 +/-14.85 0.001% * 0.2774% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLN 16 20.20 +/- 3.60 0.001% * 0.3328% (0.44 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLN 16 18.75 +/- 2.27 0.001% * 0.2186% (0.29 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ASN 89 21.33 +/- 4.02 0.001% * 0.1972% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ASN 89 22.94 +/- 6.80 0.001% * 0.1636% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 12 24.74 +/- 3.74 0.000% * 0.5813% (0.78 0.02 0.02) = 0.000% HB3 GLN 16 - HN ASN 89 20.65 +/- 3.82 0.002% * 0.1239% (0.17 0.02 0.02) = 0.000% HB2 GLU- 10 - HN MET 118 37.10 +/-12.71 0.001% * 0.3025% (0.40 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLN 16 17.73 +/- 2.97 0.002% * 0.0925% (0.12 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLN 16 20.66 +/- 3.19 0.001% * 0.1709% (0.23 0.02 0.02) = 0.000% HB3 GLN 102 - HN MET 118 31.83 +/- 6.77 0.000% * 0.6383% (0.85 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 12 42.29 +/-12.47 0.000% * 0.2018% (0.27 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASN 89 17.92 +/- 1.90 0.001% * 0.0605% (0.08 0.02 0.02) = 0.000% HB3 GLN 102 - HN ASN 89 24.56 +/- 3.79 0.000% * 0.1933% (0.26 0.02 0.02) = 0.000% HB3 PRO 35 - HN ASN 89 29.18 +/- 6.57 0.001% * 0.0840% (0.11 0.02 0.02) = 0.000% HB3 GLU- 54 - HN MET 118 36.43 +/- 8.74 0.000% * 0.6512% (0.87 0.02 0.02) = 0.000% HB ILE 29 - HN ASN 89 27.26 +/- 7.23 0.001% * 0.0568% (0.08 0.02 0.02) = 0.000% HB2 LEU 23 - HN MET 118 40.80 +/-13.02 0.000% * 0.3550% (0.47 0.02 0.02) = 0.000% HB ILE 29 - HN MET 118 38.33 +/-12.82 0.000% * 0.1876% (0.25 0.02 0.02) = 0.000% HB3 MET 118 - HN GLN 16 37.10 +/- 8.85 0.000% * 0.4156% (0.55 0.02 0.02) = 0.000% HB3 GLN 16 - HN MET 118 35.72 +/- 8.34 0.000% * 0.4092% (0.55 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 12 48.94 +/-13.72 0.000% * 0.6702% (0.89 0.02 0.02) = 0.000% HB3 GLU- 56 - HN MET 118 37.43 +/- 7.76 0.000% * 0.3820% (0.51 0.02 0.02) = 0.000% HB2 LEU 23 - HN ASN 89 29.84 +/- 7.27 0.000% * 0.1075% (0.14 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN MET 118 38.04 +/- 9.10 0.000% * 0.1502% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HN MET 118 36.66 +/- 7.22 0.000% * 0.1997% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLN 16 42.30 +/-10.40 0.000% * 0.1155% (0.15 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLN 16 48.85 +/-11.74 0.000% * 0.3836% (0.51 0.02 0.02) = 0.000% HB3 MET 118 - HN ASN 89 44.79 +/-10.54 0.000% * 0.2043% (0.27 0.02 0.02) = 0.000% HB3 CYS 123 - HN ASN 89 55.13 +/-14.24 0.000% * 0.1886% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ASN 89 49.28 +/-11.79 0.000% * 0.0568% (0.08 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 610 (4.22, 8.24, 120.21 ppm): 68 chemical-shift based assignments, quality = 0.961, support = 1.44, residual support = 3.11: * O HA GLU- 12 - HN GLU- 12 2.63 +/- 0.30 57.193% * 26.7121% (1.00 1.12 0.59) = 49.665% kept O HA ALA 11 - HN GLU- 12 2.96 +/- 0.51 38.316% * 39.4767% (0.94 1.76 5.66) = 49.172% kept HB3 HIS+ 14 - HN GLN 16 4.90 +/- 0.86 3.417% * 9.8104% (0.34 1.22 3.28) = 1.090% kept HD3 PRO 52 - HN GLN 16 7.97 +/- 1.15 0.164% * 12.3929% (0.17 3.02 708.91) = 0.066% HB3 HIS+ 14 - HN GLU- 12 7.35 +/- 1.48 0.464% * 0.4121% (0.86 0.02 0.02) = 0.006% HA GLU- 12 - HN GLN 16 8.02 +/- 1.15 0.115% * 0.1851% (0.39 0.02 0.02) = 0.001% HA ALA 11 - HN GLN 16 9.61 +/- 1.70 0.048% * 0.1751% (0.37 0.02 0.02) = 0.000% HA HIS+ 8 - HN GLU- 12 10.32 +/- 1.47 0.023% * 0.2500% (0.52 0.02 0.02) = 0.000% HA VAL 73 - HN GLN 16 9.72 +/- 1.72 0.071% * 0.0617% (0.13 0.02 3.84) = 0.000% HA SER 49 - HN GLN 16 12.79 +/- 3.25 0.024% * 0.1271% (0.27 0.02 0.02) = 0.000% HB3 SER 49 - HN GLN 16 12.53 +/- 2.99 0.016% * 0.1847% (0.39 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLN 16 16.31 +/- 4.23 0.046% * 0.0358% (0.07 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 12 14.06 +/- 2.90 0.009% * 0.1583% (0.33 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 12 21.26 +/- 7.15 0.003% * 0.4709% (0.99 0.02 0.02) = 0.000% HA GLU- 54 - HN GLN 16 13.25 +/- 2.49 0.010% * 0.1197% (0.25 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 12 17.48 +/- 3.45 0.002% * 0.4741% (0.99 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 12 13.29 +/- 1.30 0.004% * 0.2110% (0.44 0.02 0.02) = 0.000% HA GLU- 109 - HN ASN 89 27.56 +/- 7.60 0.014% * 0.0580% (0.12 0.02 0.02) = 0.000% HA ALA 42 - HN MET 118 43.80 +/-13.23 0.002% * 0.4642% (0.97 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN ASN 89 21.76 +/- 5.96 0.011% * 0.0629% (0.13 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 12 17.91 +/- 3.51 0.002% * 0.3264% (0.68 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 12 20.31 +/- 6.49 0.002% * 0.3804% (0.80 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 12 17.53 +/- 3.45 0.002% * 0.3074% (0.64 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 12 19.21 +/- 4.90 0.002% * 0.2500% (0.52 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 12 19.81 +/- 6.55 0.004% * 0.0832% (0.17 0.02 0.02) = 0.000% HA ALA 42 - HN GLN 16 18.64 +/- 3.54 0.002% * 0.1814% (0.38 0.02 0.02) = 0.000% HA ASP- 82 - HN GLN 16 16.66 +/- 3.22 0.003% * 0.0974% (0.20 0.02 0.02) = 0.000% HA LYS+ 110 - HN ASN 89 29.62 +/- 7.54 0.004% * 0.0718% (0.15 0.02 0.02) = 0.000% HA HIS+ 8 - HN GLN 16 15.52 +/- 2.57 0.002% * 0.0974% (0.20 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 12 21.08 +/- 5.05 0.002% * 0.0918% (0.19 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 12 23.40 +/- 4.56 0.000% * 0.4657% (0.98 0.02 0.02) = 0.000% HA ALA 11 - HN ASN 89 24.22 +/- 6.38 0.002% * 0.0686% (0.14 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLN 16 21.33 +/- 5.06 0.001% * 0.1834% (0.38 0.02 0.02) = 0.000% HA GLU- 109 - HN GLN 16 19.75 +/- 4.24 0.001% * 0.1482% (0.31 0.02 0.02) = 0.000% HA GLU- 12 - HN ASN 89 22.66 +/- 6.03 0.002% * 0.0725% (0.15 0.02 0.02) = 0.000% HA ALA 11 - HN MET 118 36.25 +/-11.24 0.000% * 0.4480% (0.94 0.02 0.02) = 0.000% HA ASP- 82 - HN ASN 89 14.99 +/- 2.22 0.003% * 0.0381% (0.08 0.02 0.02) = 0.000% HA LYS+ 110 - HN MET 118 21.85 +/- 1.73 0.000% * 0.4694% (0.98 0.02 0.02) = 0.000% HA HIS+ 8 - HN MET 118 38.59 +/-13.92 0.000% * 0.2492% (0.52 0.02 0.02) = 0.000% HA LYS+ 108 - HN ASN 89 26.97 +/- 7.47 0.005% * 0.0127% (0.03 0.02 0.02) = 0.000% HA VAL 73 - HN ASN 89 15.77 +/- 2.80 0.003% * 0.0241% (0.05 0.02 0.02) = 0.000% HA GLU- 12 - HN MET 118 36.47 +/-10.46 0.000% * 0.4736% (0.99 0.02 0.02) = 0.000% HA GLU- 109 - HN MET 118 23.98 +/- 2.69 0.000% * 0.3792% (0.79 0.02 0.02) = 0.000% HB3 SER 49 - HN ASN 89 21.25 +/- 5.19 0.001% * 0.0723% (0.15 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN MET 118 36.16 +/-10.18 0.000% * 0.4108% (0.86 0.02 0.02) = 0.000% HA PRO 59 - HN GLN 16 19.57 +/- 3.09 0.001% * 0.0366% (0.08 0.02 0.02) = 0.000% HA GLU- 64 - HN MET 118 44.03 +/-10.63 0.000% * 0.1317% (0.28 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLN 16 18.84 +/- 4.33 0.001% * 0.0324% (0.07 0.02 0.02) = 0.000% HA GLU- 64 - HN GLN 16 20.44 +/- 2.99 0.001% * 0.0515% (0.11 0.02 0.02) = 0.000% HA SER 49 - HN ASN 89 21.29 +/- 4.78 0.000% * 0.0498% (0.10 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASN 89 17.92 +/- 1.90 0.001% * 0.0322% (0.07 0.02 0.02) = 0.000% HA GLU- 54 - HN ASN 89 22.01 +/- 4.07 0.000% * 0.0469% (0.10 0.02 0.02) = 0.000% HA LYS+ 44 - HN MET 118 42.40 +/-11.52 0.000% * 0.0915% (0.19 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 12 23.49 +/- 3.84 0.000% * 0.0940% (0.20 0.02 0.02) = 0.000% HB3 SER 49 - HN MET 118 40.32 +/-10.07 0.000% * 0.4725% (0.99 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 12 24.97 +/- 3.29 0.000% * 0.1321% (0.28 0.02 0.02) = 0.000% HA ALA 42 - HN ASN 89 26.24 +/- 5.27 0.000% * 0.0710% (0.15 0.02 0.02) = 0.000% HA HIS+ 8 - HN ASN 89 27.67 +/- 7.06 0.000% * 0.0381% (0.08 0.02 0.02) = 0.000% HA GLU- 54 - HN MET 118 35.89 +/- 8.42 0.000% * 0.3064% (0.64 0.02 0.02) = 0.000% HA SER 49 - HN MET 118 40.58 +/-10.09 0.000% * 0.3253% (0.68 0.02 0.02) = 0.000% HA GLU- 64 - HN ASN 89 22.09 +/- 5.94 0.001% * 0.0202% (0.04 0.02 0.02) = 0.000% HA ASP- 82 - HN MET 118 35.77 +/- 7.87 0.000% * 0.2492% (0.52 0.02 0.02) = 0.000% HA LYS+ 108 - HN MET 118 25.14 +/- 2.95 0.000% * 0.0829% (0.17 0.02 0.02) = 0.000% HA PRO 59 - HN ASN 89 24.46 +/- 5.42 0.000% * 0.0143% (0.03 0.02 0.02) = 0.000% HA PRO 59 - HN MET 118 39.76 +/-10.63 0.000% * 0.0937% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HN MET 118 36.66 +/- 7.22 0.000% * 0.2103% (0.44 0.02 0.02) = 0.000% HA LYS+ 44 - HN ASN 89 24.37 +/- 5.50 0.000% * 0.0140% (0.03 0.02 0.02) = 0.000% HA VAL 73 - HN MET 118 36.31 +/- 5.88 0.000% * 0.1578% (0.33 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 611 (8.24, 8.25, 120.21 ppm): 3 diagonal assignments: * HN GLU- 12 - HN GLU- 12 (0.96) kept HN MET 118 - HN MET 118 (0.83) kept HN GLN 16 - HN GLN 16 (0.23) kept Peak 612 (1.34, 8.24, 120.21 ppm): 32 chemical-shift based assignments, quality = 0.983, support = 1.79, residual support = 6.71: * QB ALA 11 - HN GLU- 12 2.64 +/- 0.60 92.476% * 53.9778% (0.99 1.76 5.66) = 98.399% kept HB2 LEU 17 - HN GLN 16 6.05 +/- 0.98 2.047% * 39.3537% (0.37 3.41 71.67) = 1.588% kept HG13 ILE 19 - HN GLN 16 9.20 +/- 2.79 1.582% * 0.1164% (0.19 0.02 0.02) = 0.004% QB ALA 11 - HN GLN 16 7.86 +/- 1.50 0.518% * 0.2386% (0.39 0.02 0.02) = 0.002% HG3 LYS+ 20 - HN GLU- 12 15.00 +/- 4.09 0.213% * 0.4692% (0.76 0.02 0.02) = 0.002% QB ALA 91 - HN ASN 89 6.53 +/- 1.01 1.832% * 0.0260% (0.04 0.02 0.02) = 0.001% HG LEU 74 - HN GLN 16 8.01 +/- 0.82 0.294% * 0.1437% (0.23 0.02 101.50) = 0.001% HB2 LEU 17 - HN GLU- 12 12.16 +/- 2.13 0.054% * 0.5925% (0.96 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN GLN 16 10.74 +/- 2.51 0.176% * 0.1828% (0.30 0.02 0.02) = 0.001% QB ALA 103 - HN GLN 16 8.77 +/- 2.50 0.453% * 0.0665% (0.11 0.02 0.35) = 0.001% QB ALA 91 - HN GLU- 12 15.33 +/- 4.59 0.132% * 0.1707% (0.28 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLU- 12 14.66 +/- 4.21 0.059% * 0.2989% (0.48 0.02 0.02) = 0.000% QB ALA 91 - HN GLN 16 12.62 +/- 3.12 0.095% * 0.0665% (0.11 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 12 13.22 +/- 1.55 0.014% * 0.3688% (0.60 0.02 0.02) = 0.000% QB ALA 103 - HN GLU- 12 12.62 +/- 1.71 0.016% * 0.1707% (0.28 0.02 0.02) = 0.000% QB ALA 11 - HN ASN 89 20.07 +/- 5.38 0.015% * 0.0935% (0.15 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLU- 12 19.60 +/- 5.13 0.002% * 0.2753% (0.45 0.02 0.02) = 0.000% QB ALA 11 - HN MET 118 30.00 +/- 9.19 0.001% * 0.6107% (0.99 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLN 16 16.70 +/- 2.79 0.003% * 0.1072% (0.17 0.02 0.02) = 0.000% HB2 LEU 17 - HN ASN 89 18.84 +/- 3.19 0.003% * 0.0904% (0.15 0.02 0.02) = 0.000% HG LEU 74 - HN ASN 89 16.71 +/- 1.86 0.004% * 0.0563% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ASN 89 24.11 +/- 6.22 0.003% * 0.0716% (0.12 0.02 0.02) = 0.000% QB ALA 103 - HN ASN 89 17.73 +/- 2.18 0.005% * 0.0260% (0.04 0.02 0.02) = 0.000% HG13 ILE 19 - HN ASN 89 22.35 +/- 4.03 0.002% * 0.0456% (0.07 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ASN 89 28.28 +/- 7.76 0.002% * 0.0420% (0.07 0.02 0.02) = 0.000% QB ALA 103 - HN MET 118 28.20 +/- 5.19 0.000% * 0.1702% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN MET 118 39.36 +/-12.92 0.000% * 0.2744% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN MET 118 37.01 +/-10.16 0.000% * 0.4677% (0.76 0.02 0.02) = 0.000% HB2 LEU 17 - HN MET 118 36.06 +/- 7.31 0.000% * 0.5906% (0.96 0.02 0.02) = 0.000% HG LEU 74 - HN MET 118 36.17 +/- 6.50 0.000% * 0.3677% (0.60 0.02 0.02) = 0.000% HG13 ILE 19 - HN MET 118 37.97 +/-10.29 0.000% * 0.2979% (0.48 0.02 0.02) = 0.000% QB ALA 91 - HN MET 118 35.03 +/- 6.18 0.000% * 0.1702% (0.28 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 613 (2.20, 8.25, 120.21 ppm): 64 chemical-shift based assignments, quality = 0.221, support = 3.24, residual support = 71.6: HG2 GLN 16 - HN GLN 16 3.78 +/- 0.55 59.408% * 32.4626% (0.21 3.68 74.32) = 80.896% kept * HG3 MET 118 - HN MET 118 4.40 +/- 0.38 27.799% * 14.9324% (0.28 1.27 1.05) = 17.413% kept HD3 PRO 52 - HN GLN 16 7.97 +/- 1.15 1.095% * 34.7715% (0.27 3.02 708.91) = 1.597% kept HB2 GLU- 50 - HN GLN 16 10.33 +/- 3.31 2.717% * 0.2476% (0.29 0.02 0.02) = 0.028% HG2 GLN 16 - HN GLU- 12 9.06 +/- 2.32 1.037% * 0.3086% (0.36 0.02 0.02) = 0.013% HB3 PRO 52 - HN GLN 16 9.67 +/- 2.71 2.534% * 0.1048% (0.12 0.02 708.91) = 0.011% HB2 LYS+ 113 - HN GLU- 12 26.45 +/- 8.87 0.251% * 0.8204% (0.97 0.02 0.02) = 0.009% HB3 GLU- 75 - HN GLN 16 10.40 +/- 3.35 2.371% * 0.0833% (0.10 0.02 0.19) = 0.008% HG3 GLU- 54 - HN GLN 16 13.38 +/- 3.01 0.193% * 0.4614% (0.54 0.02 0.02) = 0.004% HG3 GLU- 109 - HN ASN 89 27.39 +/- 8.07 0.475% * 0.1497% (0.18 0.02 0.02) = 0.003% HB3 PRO 104 - HN GLN 16 11.91 +/- 2.70 0.311% * 0.1935% (0.23 0.02 0.02) = 0.003% HG3 GLU- 54 - HN GLU- 12 17.64 +/- 4.25 0.063% * 0.8059% (0.95 0.02 0.02) = 0.002% HG3 GLU- 107 - HN ASN 89 24.71 +/- 8.04 0.448% * 0.1126% (0.13 0.02 0.02) = 0.002% HB3 PRO 104 - HN GLU- 12 16.20 +/- 3.27 0.142% * 0.3380% (0.40 0.02 0.02) = 0.002% HG2 GLN 102 - HN GLN 16 12.56 +/- 3.49 0.434% * 0.1048% (0.12 0.02 0.02) = 0.002% HB2 LYS+ 113 - HN MET 118 13.56 +/- 1.79 0.053% * 0.7625% (0.90 0.02 0.02) = 0.002% HB3 GLU- 75 - HN GLU- 12 13.69 +/- 4.11 0.260% * 0.1456% (0.17 0.02 0.02) = 0.002% HB2 GLU- 50 - HN GLU- 12 15.26 +/- 3.48 0.039% * 0.4326% (0.51 0.02 0.02) = 0.001% HD3 PRO 52 - HN GLU- 12 13.29 +/- 1.30 0.039% * 0.4028% (0.47 0.02 0.02) = 0.001% HG3 GLU- 109 - HN GLU- 12 20.52 +/- 6.65 0.023% * 0.5319% (0.63 0.02 0.02) = 0.001% HG2 GLN 102 - HN GLU- 12 15.43 +/- 4.16 0.053% * 0.1831% (0.22 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 12 19.17 +/- 5.68 0.022% * 0.4002% (0.47 0.02 0.02) = 0.000% HB2 ASP- 82 - HN GLU- 12 17.91 +/- 5.15 0.032% * 0.2050% (0.24 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 12 14.99 +/- 2.59 0.027% * 0.1831% (0.22 0.02 0.02) = 0.000% HB2 ASP- 82 - HN GLN 16 15.74 +/- 3.50 0.028% * 0.1174% (0.14 0.02 0.02) = 0.000% HB2 GLU- 50 - HN ASN 89 20.32 +/- 5.03 0.020% * 0.1218% (0.14 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLN 16 17.59 +/- 3.39 0.009% * 0.2291% (0.27 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLN 16 20.13 +/- 3.85 0.006% * 0.3045% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLN 16 26.59 +/- 6.89 0.004% * 0.4696% (0.55 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLN 16 16.88 +/- 2.28 0.011% * 0.1553% (0.18 0.02 0.02) = 0.000% HB3 PRO 104 - HN ASN 89 19.24 +/- 4.03 0.015% * 0.0951% (0.11 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASN 89 17.69 +/- 3.34 0.020% * 0.0515% (0.06 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASN 89 17.92 +/- 1.90 0.008% * 0.1134% (0.13 0.02 0.02) = 0.000% HG2 GLN 16 - HN ASN 89 19.70 +/- 3.28 0.010% * 0.0869% (0.10 0.02 0.02) = 0.000% HG3 GLU- 54 - HN ASN 89 22.67 +/- 4.72 0.004% * 0.2268% (0.27 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 12 21.13 +/- 2.94 0.003% * 0.2713% (0.32 0.02 0.02) = 0.000% HB2 ASP- 82 - HN ASN 89 15.85 +/- 1.85 0.013% * 0.0577% (0.07 0.02 0.02) = 0.000% HG3 GLU- 109 - HN MET 118 24.95 +/- 3.22 0.001% * 0.4944% (0.58 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASN 89 17.80 +/- 3.60 0.011% * 0.0410% (0.05 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 12 37.06 +/-11.43 0.002% * 0.2538% (0.30 0.02 0.02) = 0.000% HG3 GLU- 107 - HN MET 118 27.06 +/- 4.29 0.001% * 0.3720% (0.44 0.02 0.02) = 0.000% HG2 MET 126 - HN MET 118 28.75 +/- 1.64 0.000% * 0.7054% (0.83 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 89 22.49 +/- 4.34 0.003% * 0.0764% (0.09 0.02 0.02) = 0.000% HG3 GLU- 54 - HN MET 118 36.37 +/- 9.01 0.000% * 0.7491% (0.88 0.02 0.02) = 0.000% HG3 MET 126 - HN MET 118 28.74 +/- 1.60 0.000% * 0.5549% (0.65 0.02 0.02) = 0.000% HA1 GLY 58 - HN MET 118 38.68 +/- 9.93 0.001% * 0.2522% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN ASN 89 35.14 +/- 7.58 0.001% * 0.2309% (0.27 0.02 0.02) = 0.000% HB2 GLU- 50 - HN MET 118 38.66 +/-10.00 0.000% * 0.4021% (0.47 0.02 0.02) = 0.000% HG2 GLN 102 - HN MET 118 31.38 +/- 6.47 0.001% * 0.1701% (0.20 0.02 0.02) = 0.000% HG2 GLN 102 - HN ASN 89 25.37 +/- 3.89 0.002% * 0.0515% (0.06 0.02 0.02) = 0.000% HB3 PRO 104 - HN MET 118 34.03 +/- 5.10 0.000% * 0.3142% (0.37 0.02 0.02) = 0.000% HG2 GLN 16 - HN MET 118 36.02 +/- 7.73 0.000% * 0.2868% (0.34 0.02 0.02) = 0.000% HD3 PRO 52 - HN MET 118 36.66 +/- 7.22 0.000% * 0.3744% (0.44 0.02 0.02) = 0.000% HB2 ASP- 82 - HN MET 118 35.29 +/- 7.56 0.000% * 0.1906% (0.22 0.02 0.02) = 0.000% HG3 MET 118 - HN GLN 16 37.06 +/- 9.18 0.000% * 0.1453% (0.17 0.02 0.02) = 0.000% HB3 PRO 52 - HN MET 118 36.80 +/- 7.53 0.000% * 0.1701% (0.20 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 12 58.03 +/-13.79 0.000% * 0.7590% (0.89 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 12 57.91 +/-13.93 0.000% * 0.5971% (0.70 0.02 0.02) = 0.000% HB3 GLU- 75 - HN MET 118 35.33 +/- 6.70 0.000% * 0.1353% (0.16 0.02 0.02) = 0.000% HG2 MET 126 - HN GLN 16 57.77 +/-11.91 0.000% * 0.4345% (0.51 0.02 0.02) = 0.000% HG3 MET 126 - HN GLN 16 57.69 +/-12.03 0.000% * 0.3418% (0.40 0.02 0.02) = 0.000% HG3 MET 118 - HN ASN 89 44.83 +/-10.93 0.000% * 0.0714% (0.08 0.02 0.02) = 0.000% HG2 MET 126 - HN ASN 89 63.73 +/-14.77 0.000% * 0.2136% (0.25 0.02 0.02) = 0.000% HG3 MET 126 - HN ASN 89 63.55 +/-14.92 0.000% * 0.1680% (0.20 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 614 (7.71, 8.24, 120.21 ppm): 12 chemical-shift based assignments, quality = 0.597, support = 2.8, residual support = 36.6: * HN VAL 13 - HN GLU- 12 3.49 +/- 0.83 78.266% * 15.9024% (1.00 1.00 0.75 0.38) = 50.906% kept T HE21 GLN 16 - HN GLN 16 5.07 +/- 1.19 15.233% * 78.6985% (0.18 10.00 4.92 74.32) = 49.033% kept HN VAL 13 - HN GLN 16 6.34 +/- 0.81 6.154% * 0.1652% (0.39 1.00 0.02 1.90) = 0.042% T HE21 GLN 16 - HN GLU- 12 10.83 +/- 1.29 0.224% * 2.0203% (0.47 10.00 0.02 0.02) = 0.019% HN ALA 42 - HN MET 118 44.53 +/-13.95 0.082% * 0.1586% (0.37 1.00 0.02 0.02) = 0.001% T HE21 GLN 16 - HN ASN 89 18.91 +/- 2.02 0.007% * 0.3082% (0.07 10.00 0.02 0.02) = 0.000% HN VAL 13 - HN ASN 89 21.87 +/- 5.25 0.023% * 0.0647% (0.15 1.00 0.02 0.02) = 0.000% HN VAL 13 - HN MET 118 35.80 +/-10.48 0.002% * 0.4227% (0.99 1.00 0.02 0.02) = 0.000% T HE21 GLN 16 - HN MET 118 36.26 +/- 7.82 0.000% * 2.0139% (0.47 10.00 0.02 0.02) = 0.000% HN ALA 42 - HN GLU- 12 24.58 +/- 5.12 0.003% * 0.1592% (0.37 1.00 0.02 0.02) = 0.000% HN ALA 42 - HN GLN 16 19.94 +/- 3.73 0.004% * 0.0620% (0.15 1.00 0.02 0.02) = 0.000% HN ALA 42 - HN ASN 89 27.73 +/- 5.27 0.002% * 0.0243% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 617 (4.75, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 618 (8.25, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 619 (7.97, 7.96, 120.14 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.82) kept Peak 620 (0.89, 7.96, 120.14 ppm): 18 chemical-shift based assignments, quality = 0.449, support = 6.73, residual support = 88.3: HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 54.933% * 64.9116% (0.45 7.39 101.50) = 86.826% kept HG13 ILE 68 - HE22 GLN 16 6.92 +/- 1.89 17.420% * 24.3175% (0.54 2.29 1.02) = 10.315% kept QG2 VAL 73 - HE22 GLN 16 6.27 +/- 1.47 15.127% * 7.5746% (0.13 2.99 3.84) = 2.790% kept QG2 VAL 105 - HE22 GLN 16 11.21 +/- 2.47 3.241% * 0.2746% (0.70 0.02 0.02) = 0.022% QG1 VAL 47 - HE22 GLN 16 10.97 +/- 3.27 3.066% * 0.2633% (0.67 0.02 0.02) = 0.020% QD1 ILE 100 - HE22 GLN 16 10.10 +/- 1.88 1.425% * 0.2151% (0.55 0.02 0.02) = 0.007% QD1 LEU 67 - HE22 GLN 16 10.28 +/- 1.73 1.208% * 0.2388% (0.61 0.02 0.02) = 0.007% QG2 VAL 47 - HE22 GLN 16 11.45 +/- 2.68 0.999% * 0.2633% (0.67 0.02 0.02) = 0.006% QG2 ILE 100 - HE22 GLN 16 9.35 +/- 1.63 1.570% * 0.0732% (0.19 0.02 0.02) = 0.003% QG1 VAL 80 - HE22 GLN 16 12.54 +/- 2.09 0.255% * 0.3281% (0.84 0.02 0.02) = 0.002% QD1 LEU 90 - HE22 GLN 16 13.50 +/- 2.79 0.596% * 0.0651% (0.17 0.02 0.02) = 0.001% HG2 LYS+ 78 - HE22 GLN 16 15.63 +/- 3.01 0.096% * 0.2127% (0.54 0.02 0.02) = 0.000% QG1 VAL 40 - HE22 GLN 16 17.50 +/- 3.26 0.040% * 0.2513% (0.64 0.02 0.02) = 0.000% QG2 VAL 87 - HE22 GLN 16 18.83 +/- 2.44 0.020% * 0.2259% (0.58 0.02 0.02) = 0.000% QG1 VAL 122 - HE22 GLN 16 39.53 +/- 8.83 0.001% * 0.3110% (0.79 0.02 0.02) = 0.000% QG2 VAL 122 - HE22 GLN 16 39.35 +/- 8.93 0.001% * 0.1600% (0.41 0.02 0.02) = 0.000% QG2 VAL 125 - HE22 GLN 16 44.56 +/-10.72 0.001% * 0.2633% (0.67 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE22 GLN 16 43.11 +/-10.20 0.001% * 0.0507% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 621 (7.75, 7.96, 120.14 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.19) kept Peak 622 (1.14, 7.96, 120.14 ppm): 6 chemical-shift based assignments, quality = 0.836, support = 7.38, residual support = 101.4: HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 62.668% * 99.0767% (0.84 7.39 101.50) = 99.939% kept QG2 THR 96 - HE22 GLN 16 5.86 +/- 2.34 36.950% * 0.1009% (0.31 0.02 0.02) = 0.060% HG3 LYS+ 32 - HE22 GLN 16 14.61 +/- 2.98 0.170% * 0.2333% (0.73 0.02 0.02) = 0.001% QB ALA 33 - HE22 GLN 16 14.82 +/- 2.49 0.125% * 0.2246% (0.70 0.02 0.02) = 0.000% HG3 PRO 59 - HE22 GLN 16 15.92 +/- 2.00 0.078% * 0.1009% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 111 - HE22 GLN 16 24.42 +/- 3.89 0.010% * 0.2636% (0.82 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.02 A, kept. Peak 623 (0.70, 7.96, 120.14 ppm): 13 chemical-shift based assignments, quality = 0.603, support = 2.05, residual support = 8.29: QG2 VAL 94 - HE22 GLN 16 4.48 +/- 1.21 42.081% * 34.2799% (0.47 2.45 8.03) = 47.983% kept QG2 ILE 101 - HE22 GLN 16 4.90 +/- 1.61 36.935% * 38.8255% (0.75 1.75 9.27) = 47.700% kept QD1 ILE 19 - HE22 GLN 16 7.52 +/- 1.54 3.660% * 14.0740% (0.54 0.88 0.02) = 1.713% kept QD1 ILE 68 - HE22 GLN 16 6.68 +/- 1.83 10.218% * 4.5613% (0.15 1.06 1.02) = 1.550% kept HG12 ILE 19 - HE22 GLN 16 8.49 +/- 1.98 5.227% * 5.9318% (0.44 0.46 0.02) = 1.031% kept QG2 ILE 48 - HE22 GLN 16 8.67 +/- 1.82 1.392% * 0.3951% (0.67 0.02 0.02) = 0.018% HG LEU 67 - HE22 GLN 16 12.11 +/- 2.27 0.123% * 0.4891% (0.83 0.02 0.02) = 0.002% HB2 LEU 9 - HE22 GLN 16 15.69 +/- 2.43 0.028% * 0.4923% (0.84 0.02 0.02) = 0.000% QG1 VAL 62 - HE22 GLN 16 12.03 +/- 2.28 0.189% * 0.0668% (0.11 0.02 0.02) = 0.000% HG2 PRO 59 - HE22 GLN 16 15.99 +/- 2.41 0.026% * 0.4923% (0.84 0.02 0.02) = 0.000% QD2 LEU 9 - HE22 GLN 16 14.09 +/- 2.39 0.084% * 0.0864% (0.15 0.02 0.02) = 0.000% QG2 VAL 40 - HE22 GLN 16 17.52 +/- 3.56 0.037% * 0.1683% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 120 - HE22 GLN 16 42.55 +/- 9.57 0.000% * 0.1372% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 624 (4.77, 8.26, 120.02 ppm): 32 chemical-shift based assignments, quality = 0.827, support = 3.83, residual support = 8.82: O HA ASN 15 - HN GLN 16 3.22 +/- 0.26 31.313% * 82.7296% (0.88 3.99 9.40) = 93.081% kept * O HA MET 118 - HN MET 118 2.80 +/- 0.17 66.356% * 2.8644% (0.07 1.72 1.05) = 6.830% kept HD3 PRO 52 - HN GLN 16 7.97 +/- 1.15 0.221% * 10.0250% (0.14 3.02 708.91) = 0.080% HA PRO 116 - HN MET 118 5.85 +/- 0.89 1.828% * 0.1200% (0.26 0.02 0.02) = 0.008% HA ASN 15 - HN GLU- 12 9.89 +/- 1.68 0.107% * 0.1666% (0.35 0.02 0.02) = 0.001% HA ASP- 115 - HN MET 118 8.36 +/- 0.78 0.131% * 0.1311% (0.28 0.02 0.02) = 0.001% HA ASN 15 - HN ASN 89 20.95 +/- 5.19 0.008% * 0.3060% (0.65 0.02 0.02) = 0.000% HA LYS+ 113 - HN MET 118 13.70 +/- 1.37 0.006% * 0.0919% (0.20 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLU- 12 26.38 +/- 8.55 0.004% * 0.1240% (0.26 0.02 0.02) = 0.000% HA ASP- 115 - HN GLU- 12 30.66 +/- 9.28 0.002% * 0.1769% (0.38 0.02 0.02) = 0.000% HA HIS+ 5 - HN GLU- 12 14.88 +/- 2.11 0.005% * 0.0502% (0.11 0.02 0.02) = 0.000% HA VAL 40 - HN GLN 16 20.55 +/- 4.08 0.002% * 0.1386% (0.30 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 12 13.29 +/- 1.30 0.007% * 0.0267% (0.06 0.02 0.02) = 0.000% HA PRO 116 - HN GLU- 12 31.94 +/-10.09 0.001% * 0.1619% (0.34 0.02 0.02) = 0.000% HA HIS+ 5 - HN ASN 89 30.93 +/- 7.77 0.002% * 0.0922% (0.20 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLN 16 26.49 +/- 6.55 0.000% * 0.3085% (0.66 0.02 0.02) = 0.000% HA HIS+ 5 - HN GLN 16 19.80 +/- 2.96 0.001% * 0.1249% (0.27 0.02 0.02) = 0.000% HA ASP- 115 - HN GLN 16 30.99 +/- 7.11 0.000% * 0.4403% (0.94 0.02 0.02) = 0.000% HA VAL 40 - HN MET 118 44.92 +/-13.93 0.002% * 0.0413% (0.09 0.02 0.02) = 0.000% HA PRO 116 - HN GLN 16 32.04 +/- 7.93 0.000% * 0.4028% (0.86 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASN 89 17.92 +/- 1.90 0.001% * 0.0491% (0.10 0.02 0.02) = 0.000% HA VAL 40 - HN GLU- 12 24.94 +/- 6.03 0.001% * 0.0557% (0.12 0.02 0.02) = 0.000% HA LYS+ 113 - HN ASN 89 35.15 +/- 7.63 0.000% * 0.2277% (0.49 0.02 0.02) = 0.000% HA VAL 40 - HN ASN 89 28.78 +/- 5.36 0.000% * 0.1023% (0.22 0.02 0.02) = 0.000% HA MET 118 - HN GLU- 12 36.74 +/-11.10 0.000% * 0.0450% (0.10 0.02 0.02) = 0.000% HA ASN 15 - HN MET 118 36.76 +/- 9.19 0.000% * 0.1235% (0.26 0.02 0.02) = 0.000% HA ASP- 115 - HN ASN 89 39.58 +/- 7.74 0.000% * 0.3250% (0.69 0.02 0.02) = 0.000% HA MET 118 - HN GLN 16 36.82 +/- 8.82 0.000% * 0.1120% (0.24 0.02 0.02) = 0.000% HA HIS+ 5 - HN MET 118 40.50 +/-14.87 0.000% * 0.0372% (0.08 0.02 0.02) = 0.000% HA PRO 116 - HN ASN 89 40.44 +/- 8.56 0.000% * 0.2973% (0.63 0.02 0.02) = 0.000% HA MET 118 - HN ASN 89 44.55 +/-10.22 0.000% * 0.0827% (0.18 0.02 0.02) = 0.000% HD3 PRO 52 - HN MET 118 36.66 +/- 7.22 0.000% * 0.0198% (0.04 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 625 (8.06, 8.26, 120.02 ppm): 20 chemical-shift based assignments, quality = 0.772, support = 4.45, residual support = 34.2: HN ASN 15 - HN GLN 16 2.68 +/- 0.32 87.018% * 18.1717% (0.92 1.00 2.60 9.40) = 61.794% kept T HE22 GLN 16 - HN GLN 16 4.14 +/- 0.62 12.239% * 79.8790% (0.53 10.00 7.44 74.32) = 38.204% kept HN ASN 15 - HN GLU- 12 7.76 +/- 1.65 0.564% * 0.0562% (0.37 1.00 0.02 0.02) = 0.001% T HE22 GLN 16 - HN GLU- 12 10.14 +/- 1.22 0.047% * 0.3210% (0.21 10.00 0.02 0.02) = 0.001% HN ASN 15 - HN ASN 89 21.21 +/- 5.49 0.073% * 0.1032% (0.68 1.00 0.02 0.02) = 0.000% HN LYS+ 110 - HN ASN 89 28.79 +/- 7.60 0.017% * 0.0479% (0.32 1.00 0.02 0.02) = 0.000% T HE22 GLN 16 - HN ASN 89 19.02 +/- 2.45 0.001% * 0.5896% (0.39 10.00 0.02 0.02) = 0.000% HN CYS 121 - HN MET 118 10.42 +/- 0.59 0.028% * 0.0210% (0.14 1.00 0.02 0.02) = 0.000% HN HIS+ 5 - HN GLU- 12 15.55 +/- 2.41 0.005% * 0.0445% (0.29 1.00 0.02 0.02) = 0.000% HN LYS+ 110 - HN GLU- 12 21.00 +/- 6.89 0.005% * 0.0261% (0.17 1.00 0.02 0.02) = 0.000% HN LYS+ 110 - HN GLN 16 20.85 +/- 4.47 0.001% * 0.0649% (0.43 1.00 0.02 0.02) = 0.000% HN HIS+ 5 - HN GLN 16 20.41 +/- 2.60 0.001% * 0.1107% (0.73 1.00 0.02 0.02) = 0.000% HN HIS+ 5 - HN ASN 89 31.27 +/- 7.70 0.000% * 0.0817% (0.54 1.00 0.02 0.02) = 0.000% T HE22 GLN 16 - HN MET 118 36.18 +/- 7.50 0.000% * 0.2379% (0.16 10.00 0.02 0.02) = 0.000% HN LYS+ 110 - HN MET 118 22.68 +/- 2.47 0.000% * 0.0193% (0.13 1.00 0.02 0.02) = 0.000% HN ASN 15 - HN MET 118 36.22 +/- 9.66 0.000% * 0.0416% (0.27 1.00 0.02 0.02) = 0.000% HN HIS+ 5 - HN MET 118 40.81 +/-14.58 0.000% * 0.0330% (0.22 1.00 0.02 0.02) = 0.000% HN CYS 121 - HN ASN 89 50.18 +/-12.25 0.000% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% HN CYS 121 - HN GLU- 12 43.23 +/-12.45 0.000% * 0.0283% (0.19 1.00 0.02 0.02) = 0.000% HN CYS 121 - HN GLN 16 43.24 +/-10.38 0.000% * 0.0705% (0.47 1.00 0.02 0.02) = 0.000% Reference assignment not found: HN SER 88 - HN ASN 89 Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 626 (0.95, 8.75, 120.07 ppm): 22 chemical-shift based assignments, quality = 0.904, support = 4.58, residual support = 34.8: QG2 VAL 62 - HN VAL 62 2.34 +/- 0.72 58.162% * 71.1849% (0.97 4.69 37.74) = 91.146% kept * HG12 ILE 68 - HN SER 69 3.11 +/- 0.67 26.223% * 14.2362% (0.25 3.71 4.38) = 8.218% kept QD1 LEU 17 - HN SER 69 5.44 +/- 2.29 7.103% * 3.0711% (0.18 1.10 0.02) = 0.480% QG2 VAL 73 - HN SER 69 6.81 +/- 2.15 7.744% * 0.5372% (0.05 0.63 0.02) = 0.092% HG LEU 74 - HN SER 69 5.97 +/- 0.99 0.327% * 8.4796% (0.17 3.19 1.80) = 0.061% HG3 LYS+ 63 - HN VAL 62 5.99 +/- 1.19 0.388% * 0.3001% (0.96 0.02 20.48) = 0.003% QG2 ILE 29 - HN VAL 62 18.62 +/- 3.91 0.004% * 0.3061% (0.98 0.02 0.02) = 0.000% QG1 VAL 105 - HN SER 69 11.34 +/- 2.62 0.018% * 0.0586% (0.19 0.02 0.02) = 0.000% QG2 VAL 62 - HN SER 69 10.42 +/- 1.73 0.008% * 0.0760% (0.24 0.02 0.02) = 0.000% HG12 ILE 68 - HN VAL 62 13.38 +/- 1.68 0.002% * 0.3061% (0.98 0.02 0.02) = 0.000% QD1 LEU 17 - HN VAL 62 13.19 +/- 2.48 0.002% * 0.2223% (0.71 0.02 0.02) = 0.000% HG12 ILE 29 - HN VAL 62 22.40 +/- 4.56 0.001% * 0.3001% (0.96 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 62 13.93 +/- 2.64 0.001% * 0.2120% (0.68 0.02 0.02) = 0.000% QG2 VAL 99 - HN SER 69 11.71 +/- 1.98 0.011% * 0.0191% (0.06 0.02 0.02) = 0.000% QG1 VAL 105 - HN VAL 62 16.62 +/- 3.72 0.001% * 0.2339% (0.75 0.02 0.02) = 0.000% QG2 ILE 29 - HN SER 69 14.63 +/- 3.00 0.002% * 0.0767% (0.25 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 62 14.53 +/- 2.98 0.002% * 0.0682% (0.22 0.02 0.02) = 0.000% QG2 VAL 99 - HN VAL 62 16.48 +/- 3.12 0.001% * 0.0763% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN SER 69 15.99 +/- 1.77 0.001% * 0.0752% (0.24 0.02 0.02) = 0.000% HG12 ILE 29 - HN SER 69 17.61 +/- 3.65 0.000% * 0.0752% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN VAL 62 47.88 +/-13.58 0.000% * 0.0682% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN SER 69 45.26 +/- 9.72 0.000% * 0.0171% (0.05 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 627 (8.75, 8.75, 120.07 ppm): 1 diagonal assignment: * HN VAL 62 - HN VAL 62 (0.94) kept Peak 628 (4.35, 8.75, 120.07 ppm): 28 chemical-shift based assignments, quality = 0.656, support = 4.9, residual support = 21.5: * HB THR 61 - HN VAL 62 4.16 +/- 0.31 51.488% * 82.6280% (0.67 5.00 22.10) = 96.798% kept HA VAL 73 - HN SER 69 6.03 +/- 1.51 15.727% * 5.4209% (0.24 0.91 0.02) = 1.940% kept HD3 PRO 52 - HN SER 69 5.87 +/- 0.70 7.775% * 6.7739% (0.09 3.17 5.25) = 1.198% kept HA ASN 57 - HN VAL 62 8.70 +/- 3.08 8.886% * 0.1337% (0.27 0.02 0.02) = 0.027% HA VAL 94 - HN SER 69 6.20 +/- 1.56 11.823% * 0.0731% (0.15 0.02 0.02) = 0.020% HA LYS+ 60 - HN VAL 62 6.56 +/- 0.24 3.576% * 0.1805% (0.37 0.02 0.02) = 0.015% HA VAL 94 - HN VAL 62 14.33 +/- 3.21 0.170% * 0.2917% (0.59 0.02 0.02) = 0.001% HD3 PRO 52 - HN VAL 62 12.56 +/- 1.89 0.095% * 0.1707% (0.35 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 62 16.40 +/- 2.72 0.021% * 0.4763% (0.97 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 69 16.25 +/- 3.06 0.213% * 0.0452% (0.09 0.02 0.02) = 0.000% HA1 GLY 26 - HN SER 69 22.09 +/- 4.81 0.040% * 0.1202% (0.24 0.02 0.02) = 0.000% HB THR 61 - HN SER 69 15.24 +/- 2.41 0.034% * 0.0828% (0.17 0.02 0.02) = 0.000% HA THR 38 - HN VAL 62 18.36 +/- 3.01 0.011% * 0.2341% (0.48 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 62 26.14 +/- 4.93 0.005% * 0.4799% (0.98 0.02 0.02) = 0.000% HA ASN 57 - HN SER 69 14.05 +/- 2.48 0.065% * 0.0335% (0.07 0.02 0.02) = 0.000% HA2 GLY 26 - HN SER 69 22.00 +/- 4.56 0.021% * 0.0965% (0.20 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 62 26.16 +/- 4.66 0.004% * 0.3851% (0.78 0.02 0.02) = 0.000% HA ALA 37 - HN VAL 62 20.04 +/- 3.27 0.009% * 0.1485% (0.30 0.02 0.02) = 0.000% HA MET 1 - HN SER 69 29.15 +/- 6.89 0.010% * 0.1163% (0.24 0.02 0.02) = 0.000% HA THR 38 - HN SER 69 20.83 +/- 4.63 0.012% * 0.0587% (0.12 0.02 0.02) = 0.000% HA HIS+ 3 - HN SER 69 26.22 +/- 4.78 0.005% * 0.1194% (0.24 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN SER 69 25.29 +/- 5.12 0.004% * 0.0828% (0.17 0.02 0.02) = 0.000% HA MET 1 - HN VAL 62 33.72 +/- 6.79 0.001% * 0.4642% (0.94 0.02 0.02) = 0.000% HA HIS+ 3 - HN VAL 62 30.95 +/- 5.08 0.001% * 0.4767% (0.97 0.02 0.02) = 0.000% HA ALA 37 - HN SER 69 22.52 +/- 4.61 0.006% * 0.0372% (0.08 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 62 41.17 +/- 9.31 0.000% * 0.4314% (0.88 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN VAL 62 30.67 +/- 4.31 0.000% * 0.3304% (0.67 0.02 0.02) = 0.000% HA LYS+ 117 - HN SER 69 37.43 +/- 6.45 0.000% * 0.1081% (0.22 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.14 A, kept. Peak 629 (2.05, 8.75, 120.07 ppm): 28 chemical-shift based assignments, quality = 0.924, support = 4.32, residual support = 37.7: * O HB VAL 62 - HN VAL 62 2.81 +/- 0.49 94.630% * 89.4243% (0.93 4.33 37.74) = 99.848% kept HD3 PRO 52 - HN SER 69 5.87 +/- 0.70 1.895% * 6.6339% (0.09 3.17 5.25) = 0.148% HB3 GLU- 45 - HN SER 69 12.99 +/- 4.10 1.549% * 0.0532% (0.12 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN VAL 62 10.63 +/- 2.77 0.645% * 0.1214% (0.27 0.02 0.02) = 0.001% HB2 GLU- 45 - HN VAL 62 10.57 +/- 2.85 0.131% * 0.4327% (0.97 0.02 0.02) = 0.001% HB3 GLU- 45 - HN VAL 62 10.52 +/- 3.01 0.190% * 0.2125% (0.48 0.02 0.02) = 0.000% HB2 GLU- 45 - HN SER 69 13.48 +/- 3.80 0.250% * 0.1084% (0.24 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN VAL 62 12.69 +/- 3.07 0.111% * 0.1638% (0.37 0.02 0.02) = 0.000% HB3 GLU- 75 - HN SER 69 10.85 +/- 1.74 0.233% * 0.0761% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN SER 69 8.77 +/- 1.44 0.212% * 0.0410% (0.09 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 62 12.56 +/- 1.89 0.045% * 0.1672% (0.37 0.02 0.02) = 0.000% HB VAL 62 - HN SER 69 12.16 +/- 1.97 0.055% * 0.1035% (0.23 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 62 18.47 +/- 3.53 0.009% * 0.3036% (0.68 0.02 0.02) = 0.000% HB3 GLU- 10 - HN SER 69 18.23 +/- 4.11 0.008% * 0.1091% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN SER 69 14.59 +/- 3.00 0.020% * 0.0304% (0.07 0.02 0.02) = 0.000% HB3 GLU- 107 - HN VAL 62 23.18 +/- 5.21 0.002% * 0.2824% (0.63 0.02 0.02) = 0.000% HG3 PRO 86 - HN VAL 62 25.77 +/- 4.61 0.001% * 0.4213% (0.94 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN VAL 62 28.52 +/- 6.33 0.001% * 0.3496% (0.78 0.02 0.02) = 0.000% HG3 PRO 86 - HN SER 69 19.27 +/- 3.63 0.003% * 0.1056% (0.24 0.02 0.02) = 0.000% HB3 GLU- 107 - HN SER 69 17.60 +/- 2.52 0.003% * 0.0708% (0.16 0.02 0.02) = 0.000% HB3 GLU- 10 - HN VAL 62 24.18 +/- 4.31 0.000% * 0.4356% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN SER 69 23.25 +/- 4.41 0.002% * 0.0876% (0.20 0.02 0.02) = 0.000% HB3 PRO 112 - HN SER 69 26.29 +/- 5.62 0.002% * 0.0169% (0.04 0.02 0.02) = 0.000% HB3 PRO 112 - HN VAL 62 30.92 +/- 7.15 0.000% * 0.0674% (0.15 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 62 31.75 +/- 7.33 0.000% * 0.0864% (0.19 0.02 0.02) = 0.000% HB2 PRO 112 - HN SER 69 27.31 +/- 5.61 0.001% * 0.0216% (0.05 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 62 37.85 +/- 8.95 0.000% * 0.0591% (0.13 0.02 0.02) = 0.000% HG2 PRO 116 - HN SER 69 33.86 +/- 6.22 0.000% * 0.0148% (0.03 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 630 (4.69, 8.75, 120.07 ppm): 16 chemical-shift based assignments, quality = 0.958, support = 3.22, residual support = 22.1: * O HA THR 61 - HN VAL 62 2.42 +/- 0.23 98.701% * 93.2817% (0.96 3.22 22.10) = 99.966% kept HD3 PRO 52 - HN SER 69 5.87 +/- 0.70 0.710% * 4.2357% (0.04 3.17 5.25) = 0.033% HA GLN 16 - HN SER 69 9.98 +/- 2.72 0.547% * 0.1476% (0.24 0.02 0.25) = 0.001% HA TYR 83 - HN SER 69 13.73 +/- 3.14 0.018% * 0.0837% (0.14 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 62 12.56 +/- 1.89 0.012% * 0.1067% (0.18 0.02 0.02) = 0.000% HA GLN 16 - HN VAL 62 17.00 +/- 2.42 0.002% * 0.5890% (0.98 0.02 0.02) = 0.000% HA THR 61 - HN SER 69 14.46 +/- 1.99 0.004% * 0.1450% (0.24 0.02 0.02) = 0.000% HA2 GLY 30 - HN SER 69 15.24 +/- 3.53 0.005% * 0.0329% (0.05 0.02 0.02) = 0.000% HA2 GLY 30 - HN VAL 62 19.77 +/- 4.17 0.001% * 0.1314% (0.22 0.02 0.02) = 0.000% HA TYR 83 - HN VAL 62 21.69 +/- 3.42 0.000% * 0.3342% (0.55 0.02 0.02) = 0.000% HA ASP- 36 - HN VAL 62 20.41 +/- 2.93 0.000% * 0.0911% (0.15 0.02 0.02) = 0.000% HA ASN 119 - HN VAL 62 44.94 +/-11.04 0.000% * 0.5584% (0.93 0.02 0.02) = 0.000% HA ASP- 36 - HN SER 69 21.86 +/- 4.25 0.001% * 0.0228% (0.04 0.02 0.02) = 0.000% HA LYS+ 120 - HN VAL 62 47.00 +/-12.31 0.000% * 0.0799% (0.13 0.02 0.02) = 0.000% HA ASN 119 - HN SER 69 41.60 +/- 7.74 0.000% * 0.1399% (0.23 0.02 0.02) = 0.000% HA LYS+ 120 - HN SER 69 43.85 +/- 8.76 0.000% * 0.0200% (0.03 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 631 (7.82, 8.75, 120.07 ppm): 10 chemical-shift based assignments, quality = 0.925, support = 4.59, residual support = 20.5: * T HN LYS+ 63 - HN VAL 62 2.62 +/- 0.31 95.742% * 94.8763% (0.93 10.00 4.59 20.48) = 99.975% kept T HE22 GLN 16 - HN SER 69 7.99 +/- 1.85 0.537% * 4.1513% (0.14 10.00 0.58 0.25) = 0.025% HN LYS+ 55 - HN VAL 62 9.85 +/- 2.39 0.374% * 0.0689% (0.67 1.00 0.02 0.02) = 0.000% HN ALA 93 - HN SER 69 8.22 +/- 2.52 2.264% * 0.0086% (0.08 1.00 0.02 0.02) = 0.000% HE21 GLN 16 - HN SER 69 7.80 +/- 1.76 0.884% * 0.0061% (0.06 1.00 0.02 0.25) = 0.000% T HE22 GLN 16 - HN VAL 62 15.20 +/- 2.09 0.007% * 0.5697% (0.56 10.00 0.02 0.02) = 0.000% HN ALA 93 - HN VAL 62 15.37 +/- 4.35 0.070% * 0.0342% (0.33 1.00 0.02 0.02) = 0.000% T HE21 GLN 16 - HN VAL 62 14.73 +/- 2.38 0.008% * 0.2440% (0.24 10.00 0.02 0.02) = 0.000% HN LYS+ 55 - HN SER 69 9.36 +/- 1.63 0.107% * 0.0173% (0.17 1.00 0.02 0.02) = 0.000% HN LYS+ 63 - HN SER 69 14.35 +/- 1.38 0.005% * 0.0238% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 632 (1.11, 8.75, 120.07 ppm): 14 chemical-shift based assignments, quality = 0.964, support = 3.6, residual support = 22.0: * QG2 THR 61 - HN VAL 62 2.76 +/- 0.67 89.601% * 80.4116% (0.97 3.62 22.10) = 99.447% kept HG LEU 74 - HN SER 69 5.97 +/- 0.99 2.226% * 17.8492% (0.24 3.19 1.80) = 0.548% QG2 THR 95 - HN SER 69 7.65 +/- 2.40 6.601% * 0.0250% (0.05 0.02 0.02) = 0.002% QG2 THR 96 - HN SER 69 7.91 +/- 2.62 1.103% * 0.0772% (0.17 0.02 0.02) = 0.001% QG2 THR 95 - HN VAL 62 13.59 +/- 3.60 0.286% * 0.0998% (0.22 0.02 0.02) = 0.000% QB ALA 33 - HN VAL 62 15.64 +/- 4.94 0.063% * 0.1118% (0.24 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 62 13.93 +/- 2.64 0.014% * 0.4463% (0.97 0.02 0.02) = 0.000% QG2 THR 96 - HN VAL 62 14.02 +/- 2.81 0.011% * 0.3079% (0.67 0.02 0.02) = 0.000% QG2 THR 61 - HN SER 69 12.00 +/- 1.63 0.021% * 0.1113% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN SER 69 15.89 +/- 3.95 0.037% * 0.0250% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN VAL 62 18.22 +/- 4.89 0.009% * 0.0998% (0.22 0.02 0.02) = 0.000% QG2 THR 79 - HN SER 69 14.27 +/- 2.41 0.010% * 0.0816% (0.18 0.02 0.02) = 0.000% QB ALA 33 - HN SER 69 15.35 +/- 3.86 0.016% * 0.0280% (0.06 0.02 0.02) = 0.000% QG2 THR 79 - HN VAL 62 20.33 +/- 3.03 0.001% * 0.3255% (0.71 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 633 (3.43, 8.75, 120.07 ppm): 14 chemical-shift based assignments, quality = 0.703, support = 3.73, residual support = 32.3: O HA VAL 62 - HN VAL 62 2.79 +/- 0.10 41.633% * 72.1688% (0.78 4.11 37.74) = 85.168% kept * O HB2 SER 69 - HN SER 69 2.68 +/- 0.57 57.267% * 8.9576% (0.25 1.63 1.30) = 14.541% kept HD3 PRO 52 - HN SER 69 5.87 +/- 0.70 0.617% * 16.5974% (0.23 3.17 5.25) = 0.290% HA ILE 48 - HN VAL 62 7.83 +/- 2.04 0.374% * 0.0756% (0.17 0.02 19.14) = 0.001% HD3 PRO 52 - HN VAL 62 12.56 +/- 1.89 0.009% * 0.4182% (0.93 0.02 0.02) = 0.000% HA ILE 48 - HN SER 69 9.68 +/- 2.07 0.080% * 0.0189% (0.04 0.02 0.02) = 0.000% HB2 SER 69 - HN VAL 62 14.74 +/- 2.18 0.003% * 0.4389% (0.98 0.02 0.02) = 0.000% HA VAL 62 - HN SER 69 12.60 +/- 2.08 0.009% * 0.0881% (0.20 0.02 0.02) = 0.000% HA THR 39 - HN VAL 62 17.18 +/- 2.92 0.002% * 0.4152% (0.93 0.02 0.02) = 0.000% HA VAL 80 - HN SER 69 14.38 +/- 2.53 0.004% * 0.0339% (0.08 0.02 0.02) = 0.000% HB THR 79 - HN SER 69 16.71 +/- 2.73 0.001% * 0.1097% (0.24 0.02 0.02) = 0.000% HB THR 79 - HN VAL 62 24.50 +/- 3.37 0.000% * 0.4380% (0.98 0.02 0.02) = 0.000% HA VAL 80 - HN VAL 62 21.69 +/- 4.53 0.001% * 0.1355% (0.30 0.02 0.02) = 0.000% HA THR 39 - HN SER 69 20.52 +/- 3.29 0.001% * 0.1040% (0.23 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 634 (8.42, 8.43, 120.11 ppm): 1 diagonal assignment: * HN HIS+ 14 - HN HIS+ 14 (0.71) kept Peak 635 (8.02, 8.43, 120.11 ppm): 5 chemical-shift based assignments, quality = 0.636, support = 2.06, residual support = 3.28: HE22 GLN 16 - HN HIS+ 14 5.25 +/- 0.27 94.979% * 96.3945% (0.64 2.06 3.28) = 99.944% kept HN ILE 19 - HN HIS+ 14 9.25 +/- 1.31 4.610% * 1.0102% (0.69 0.02 0.02) = 0.051% HN SER 27 - HN HIS+ 14 18.40 +/- 3.69 0.340% * 1.0491% (0.71 0.02 0.02) = 0.004% HN LYS+ 111 - HN HIS+ 14 22.61 +/- 5.53 0.071% * 1.0491% (0.71 0.02 0.02) = 0.001% HN MET 126 - HN HIS+ 14 54.75 +/-12.90 0.000% * 0.4972% (0.34 0.02 0.02) = 0.000% Reference assignment not found: HN ASN 15 - HN HIS+ 14 Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 636 (2.76, 8.43, 120.11 ppm): 10 chemical-shift based assignments, quality = 0.739, support = 2.77, residual support = 10.9: HB3 ASN 15 - HN HIS+ 14 4.96 +/- 0.18 91.123% * 96.5739% (0.74 2.77 10.92) = 99.950% kept HE3 LYS+ 20 - HN HIS+ 14 11.35 +/- 3.56 5.196% * 0.4089% (0.43 0.02 0.02) = 0.024% HD3 PRO 52 - HN HIS+ 14 8.97 +/- 0.89 3.111% * 0.6818% (0.72 0.02 0.02) = 0.024% HB3 PHE 21 - HN HIS+ 14 14.87 +/- 1.93 0.188% * 0.2399% (0.25 0.02 0.02) = 0.001% HA1 GLY 58 - HN HIS+ 14 17.67 +/- 2.35 0.061% * 0.7212% (0.76 0.02 0.02) = 0.001% HB3 ASN 89 - HN HIS+ 14 19.06 +/- 4.43 0.243% * 0.1361% (0.14 0.02 0.02) = 0.000% HB2 HIS+ 5 - HN HIS+ 14 20.32 +/- 2.35 0.026% * 0.6223% (0.66 0.02 0.02) = 0.000% HB3 ASN 57 - HN HIS+ 14 19.55 +/- 3.40 0.043% * 0.2399% (0.25 0.02 0.02) = 0.000% HB3 ASP- 115 - HN HIS+ 14 31.56 +/- 7.89 0.007% * 0.1361% (0.14 0.02 0.02) = 0.000% HB2 ASN 119 - HN HIS+ 14 39.12 +/-10.04 0.002% * 0.2399% (0.25 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.01 A, kept. Peak 637 (2.79, 8.28, 120.11 ppm): 30 chemical-shift based assignments, quality = 0.718, support = 1.91, residual support = 12.5: * O HB3 ASN 89 - HN ASN 89 3.49 +/- 0.45 57.003% * 20.6886% (0.98 1.00 0.60) = 59.622% kept HB3 ASN 15 - HN GLN 16 3.83 +/- 0.55 35.623% * 19.7215% (0.27 3.51 9.40) = 35.518% kept HB2 LEU 90 - HN ASN 89 5.71 +/- 0.75 4.898% * 14.5769% (0.82 0.84 0.54) = 3.610% kept HD3 PRO 52 - HN GLN 16 7.97 +/- 1.15 0.606% * 40.3249% (0.63 3.02 708.91) = 1.236% kept HB2 LEU 90 - HN GLN 16 17.80 +/- 4.59 0.860% * 0.2503% (0.59 0.02 0.02) = 0.011% HE3 LYS+ 32 - HN GLN 16 14.22 +/- 3.81 0.189% * 0.1697% (0.40 0.02 0.02) = 0.002% HB3 ASN 15 - HN GLU- 12 9.38 +/- 2.04 0.651% * 0.0233% (0.06 0.02 0.02) = 0.001% HB3 ASN 15 - HN ASN 89 21.76 +/- 5.25 0.041% * 0.1553% (0.37 0.02 0.02) = 0.000% HB3 ASN 89 - HN GLN 16 18.52 +/- 4.09 0.018% * 0.2997% (0.71 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLN 16 16.88 +/- 2.28 0.006% * 0.2670% (0.63 0.02 0.02) = 0.000% HB2 LEU 90 - HN GLU- 12 20.12 +/- 6.39 0.028% * 0.0518% (0.12 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASN 89 17.92 +/- 1.90 0.004% * 0.3692% (0.88 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 12 13.29 +/- 1.30 0.024% * 0.0554% (0.13 0.02 0.02) = 0.000% HA2 GLY 58 - HN GLN 16 17.37 +/- 2.51 0.006% * 0.2059% (0.49 0.02 0.02) = 0.000% HB3 ASN 57 - HN GLN 16 18.81 +/- 3.07 0.004% * 0.2835% (0.67 0.02 0.02) = 0.000% HB3 ASN 57 - HN ASN 89 23.42 +/- 4.85 0.001% * 0.3914% (0.93 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 89 22.49 +/- 4.34 0.001% * 0.3686% (0.87 0.02 0.02) = 0.000% HB3 ASN 89 - HN GLU- 12 21.43 +/- 5.56 0.008% * 0.0621% (0.15 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN ASN 89 33.46 +/- 7.44 0.003% * 0.1553% (0.37 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN GLU- 12 18.83 +/- 4.96 0.011% * 0.0351% (0.08 0.02 0.02) = 0.000% HA2 GLY 58 - HN ASN 89 22.85 +/- 4.30 0.001% * 0.2842% (0.67 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN GLN 16 25.02 +/- 5.42 0.002% * 0.1125% (0.27 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASN 89 26.09 +/- 5.07 0.001% * 0.2343% (0.56 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN GLU- 12 24.88 +/- 7.31 0.004% * 0.0233% (0.06 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 12 21.13 +/- 2.94 0.002% * 0.0553% (0.13 0.02 0.02) = 0.000% HB3 ASN 57 - HN GLU- 12 22.90 +/- 3.76 0.001% * 0.0587% (0.14 0.02 0.02) = 0.000% HA2 GLY 58 - HN GLU- 12 21.59 +/- 3.30 0.002% * 0.0426% (0.10 0.02 0.02) = 0.000% HB2 ASN 119 - HN GLN 16 39.18 +/- 9.37 0.000% * 0.2835% (0.67 0.02 0.02) = 0.000% HB2 ASN 119 - HN GLU- 12 39.12 +/-11.60 0.001% * 0.0587% (0.14 0.02 0.02) = 0.000% HB2 ASN 119 - HN ASN 89 46.61 +/-10.63 0.000% * 0.3914% (0.93 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 638 (7.71, 8.28, 120.11 ppm): 9 chemical-shift based assignments, quality = 0.317, support = 4.6, residual support = 68.6: T HE21 GLN 16 - HN GLN 16 5.07 +/- 1.19 15.247% * 96.1761% (0.33 10.00 4.92 74.32) = 92.309% kept HN VAL 13 - HN GLU- 12 3.49 +/- 0.83 78.329% * 1.5434% (0.14 1.00 0.75 0.38) = 7.610% kept HN VAL 13 - HN GLN 16 6.34 +/- 0.81 6.160% * 0.1987% (0.69 1.00 0.02 1.90) = 0.077% T HE21 GLN 16 - HN GLU- 12 10.83 +/- 1.29 0.225% * 0.1992% (0.07 10.00 0.02 0.02) = 0.003% T HE21 GLN 16 - HN ASN 89 18.91 +/- 2.02 0.007% * 1.3279% (0.46 10.00 0.02 0.02) = 0.001% HN VAL 13 - HN ASN 89 21.87 +/- 5.25 0.023% * 0.2744% (0.95 1.00 0.02 0.02) = 0.000% HN ALA 42 - HN GLN 16 19.94 +/- 3.73 0.004% * 0.1083% (0.37 1.00 0.02 0.02) = 0.000% HN ALA 42 - HN ASN 89 27.73 +/- 5.27 0.002% * 0.1496% (0.52 1.00 0.02 0.02) = 0.000% HN ALA 42 - HN GLU- 12 24.58 +/- 5.12 0.003% * 0.0224% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 639 (8.41, 8.42, 119.97 ppm): 1 diagonal assignment: HN HIS+ 14 - HN HIS+ 14 (0.75) kept Peak 640 (1.79, 8.42, 119.97 ppm): 17 chemical-shift based assignments, quality = 0.54, support = 0.0195, residual support = 0.0195: HD3 PRO 52 - HN HIS+ 14 8.97 +/- 0.89 49.942% * 1.9127% (0.22 0.02 0.02) = 27.433% kept HB3 ARG+ 53 - HN HIS+ 14 11.25 +/- 1.96 18.187% * 4.2518% (0.50 0.02 0.02) = 22.208% kept HG2 PRO 31 - HN HIS+ 14 16.14 +/- 4.38 5.640% * 7.6447% (0.89 0.02 0.02) = 12.381% kept HB3 LYS+ 44 - HN HIS+ 14 17.85 +/- 4.77 4.848% * 6.7502% (0.79 0.02 0.02) = 9.397% kept HB3 HIS+ 7 - HN HIS+ 14 16.24 +/- 2.48 3.188% * 7.9214% (0.92 0.02 0.02) = 7.252% kept HD3 LYS+ 72 - HN HIS+ 14 13.94 +/- 3.13 10.077% * 2.2469% (0.26 0.02 0.02) = 6.502% kept HD2 LYS+ 110 - HN HIS+ 14 21.80 +/- 7.04 2.312% * 8.0815% (0.94 0.02 0.02) = 5.366% kept HB3 LYS+ 108 - HN HIS+ 14 19.16 +/- 4.62 1.530% * 7.6447% (0.89 0.02 0.02) = 3.359% kept HB2 GLU- 109 - HN HIS+ 14 20.27 +/- 4.16 1.510% * 3.0331% (0.35 0.02 0.02) = 1.315% kept HG2 LYS+ 108 - HN HIS+ 14 19.48 +/- 3.96 1.056% * 3.9337% (0.46 0.02 0.02) = 1.193% kept HB3 LYS+ 63 - HN HIS+ 14 20.68 +/- 3.14 0.458% * 8.0635% (0.94 0.02 0.02) = 1.061% kept HB3 LYS+ 113 - HN HIS+ 14 27.24 +/- 7.74 0.339% * 7.7992% (0.91 0.02 0.02) = 0.758% HB3 LYS+ 111 - HN HIS+ 14 23.94 +/- 5.57 0.377% * 6.7502% (0.79 0.02 0.02) = 0.731% HB3 PRO 116 - HN HIS+ 14 31.24 +/- 8.69 0.224% * 7.4601% (0.87 0.02 0.02) = 0.480% HB2 LYS+ 117 - HN HIS+ 14 34.97 +/- 9.12 0.136% * 7.7992% (0.91 0.02 0.02) = 0.304% HB3 LYS+ 117 - HN HIS+ 14 35.51 +/- 9.17 0.109% * 7.4601% (0.87 0.02 0.02) = 0.234% HD3 LYS+ 117 - HN HIS+ 14 36.72 +/- 9.28 0.067% * 1.2469% (0.15 0.02 0.02) = 0.024% Distance limit 4.13 A violated in 20 structures by 3.74 A, eliminated. Peak unassigned. Peak 641 (4.39, 8.42, 119.97 ppm): 14 chemical-shift based assignments, quality = 0.321, support = 2.09, residual support = 4.09: * O HA HIS+ 14 - HN HIS+ 14 2.70 +/- 0.11 98.930% * 84.5624% (0.32 2.09 4.09) = 99.973% kept HA VAL 73 - HN HIS+ 14 10.52 +/- 2.35 0.773% * 2.3049% (0.91 0.02 0.02) = 0.021% HA TRP 51 - HN HIS+ 14 9.31 +/- 1.51 0.182% * 2.0572% (0.82 0.02 0.02) = 0.004% HD3 PRO 52 - HN HIS+ 14 8.97 +/- 0.89 0.095% * 0.7863% (0.31 0.02 0.02) = 0.001% HA SER 88 - HN HIS+ 14 21.97 +/- 4.75 0.004% * 2.3663% (0.94 0.02 0.02) = 0.000% HA ASN 57 - HN HIS+ 14 18.87 +/- 3.46 0.003% * 1.5342% (0.61 0.02 0.02) = 0.000% HA LYS+ 66 - HN HIS+ 14 15.76 +/- 2.57 0.006% * 0.4153% (0.16 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN HIS+ 14 17.93 +/- 3.33 0.003% * 0.5914% (0.23 0.02 0.02) = 0.000% HA ALA 37 - HN HIS+ 14 23.78 +/- 4.42 0.001% * 1.4384% (0.57 0.02 0.02) = 0.000% HA2 GLY 26 - HN HIS+ 14 19.30 +/- 3.26 0.003% * 0.4153% (0.16 0.02 0.02) = 0.000% HA LYS+ 60 - HN HIS+ 14 21.42 +/- 2.86 0.001% * 1.2477% (0.50 0.02 0.02) = 0.000% HA THR 38 - HN HIS+ 14 22.50 +/- 4.10 0.001% * 0.9750% (0.39 0.02 0.02) = 0.000% HA THR 24 - HN HIS+ 14 21.65 +/- 2.32 0.001% * 0.8901% (0.35 0.02 0.02) = 0.000% HA CYS 121 - HN HIS+ 14 44.26 +/-10.72 0.000% * 0.4153% (0.16 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 642 (4.79, 8.42, 119.97 ppm): 6 chemical-shift based assignments, quality = 0.786, support = 3.44, residual support = 10.9: HA ASN 15 - HN HIS+ 14 4.57 +/- 0.19 97.813% * 97.9312% (0.79 3.44 10.92) = 99.998% kept HD3 PRO 52 - HN HIS+ 14 8.97 +/- 0.89 2.102% * 0.0973% (0.13 0.02 0.02) = 0.002% HA GLU- 107 - HN HIS+ 14 17.68 +/- 3.28 0.059% * 0.2103% (0.29 0.02 0.02) = 0.000% HA LYS+ 113 - HN HIS+ 14 26.47 +/- 7.10 0.014% * 0.6754% (0.93 0.02 0.02) = 0.000% HA PRO 116 - HN HIS+ 14 32.01 +/- 8.55 0.007% * 0.5911% (0.82 0.02 0.02) = 0.000% HA ASP- 115 - HN HIS+ 14 30.87 +/- 7.73 0.007% * 0.4948% (0.68 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.16 A, kept. Peak 643 (4.69, 8.42, 119.97 ppm): 7 chemical-shift based assignments, quality = 0.89, support = 1.22, residual support = 3.28: HA GLN 16 - HN HIS+ 14 4.50 +/- 0.53 96.729% * 95.3581% (0.89 1.22 3.28) = 99.987% kept HD3 PRO 52 - HN HIS+ 14 8.97 +/- 0.89 2.615% * 0.2952% (0.17 0.02 0.02) = 0.008% HA2 GLY 30 - HN HIS+ 14 13.44 +/- 2.50 0.258% * 0.5619% (0.32 0.02 0.02) = 0.002% HA TYR 83 - HN HIS+ 14 16.38 +/- 3.67 0.205% * 0.6772% (0.39 0.02 0.02) = 0.002% HA THR 61 - HN HIS+ 14 19.55 +/- 2.97 0.060% * 1.4774% (0.84 0.02 0.02) = 0.001% HA PRO 31 - HN HIS+ 14 15.47 +/- 2.57 0.131% * 0.2542% (0.15 0.02 0.02) = 0.000% HA ASN 119 - HN HIS+ 14 39.27 +/- 9.90 0.002% * 1.3760% (0.79 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 2 structures by 0.10 A, kept. Peak 644 (4.21, 8.42, 119.97 ppm): 16 chemical-shift based assignments, quality = 0.932, support = 2.01, residual support = 4.08: * O HB3 HIS+ 14 - HN HIS+ 14 3.64 +/- 0.41 90.327% * 91.6357% (0.93 2.02 4.09) = 99.913% kept HA GLU- 12 - HN HIS+ 14 6.17 +/- 0.58 5.929% * 0.8469% (0.87 0.02 0.02) = 0.061% HA ALA 11 - HN HIS+ 14 8.10 +/- 0.94 1.167% * 0.9154% (0.94 0.02 0.02) = 0.013% HB3 SER 49 - HN HIS+ 14 13.34 +/- 3.16 0.406% * 0.8228% (0.84 0.02 0.02) = 0.004% HD3 PRO 52 - HN HIS+ 14 8.97 +/- 0.89 0.569% * 0.4112% (0.42 0.02 0.02) = 0.003% HA SER 49 - HN HIS+ 14 13.70 +/- 3.28 0.515% * 0.4113% (0.42 0.02 0.02) = 0.003% HA VAL 73 - HN HIS+ 14 10.52 +/- 2.35 0.750% * 0.2793% (0.29 0.02 0.02) = 0.003% HA GLU- 54 - HN HIS+ 14 13.98 +/- 2.69 0.192% * 0.3772% (0.39 0.02 0.02) = 0.001% HA ASP- 82 - HN HIS+ 14 17.08 +/- 3.54 0.022% * 0.7012% (0.72 0.02 0.02) = 0.000% HA GLU- 109 - HN HIS+ 14 19.97 +/- 4.38 0.018% * 0.8854% (0.91 0.02 0.02) = 0.000% HA LYS+ 110 - HN HIS+ 14 21.38 +/- 5.29 0.018% * 0.7958% (0.82 0.02 0.02) = 0.000% HA HIS+ 8 - HN HIS+ 14 14.39 +/- 2.06 0.037% * 0.2832% (0.29 0.02 0.02) = 0.000% HA LYS+ 44 - HN HIS+ 14 17.19 +/- 4.15 0.040% * 0.1927% (0.20 0.02 0.02) = 0.000% HA ALA 42 - HN HIS+ 14 19.60 +/- 3.44 0.007% * 0.7663% (0.79 0.02 0.02) = 0.000% HA GLU- 64 - HN HIS+ 14 21.31 +/- 3.05 0.005% * 0.4466% (0.46 0.02 0.02) = 0.000% HA MET 126 - HN HIS+ 14 56.05 +/-12.47 0.000% * 0.2288% (0.23 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 645 (3.83, 8.42, 119.97 ppm): 10 chemical-shift based assignments, quality = 0.941, support = 1.0, residual support = 1.0: * O HA VAL 13 - HN HIS+ 14 2.49 +/- 0.35 99.849% * 90.8849% (0.94 1.00 1.00) = 99.998% kept HD3 PRO 52 - HN HIS+ 14 8.97 +/- 0.89 0.070% * 1.3207% (0.68 0.02 0.02) = 0.001% HA2 GLY 92 - HN HIS+ 14 14.38 +/- 4.07 0.052% * 1.7542% (0.91 0.02 0.02) = 0.001% HA ILE 48 - HN HIS+ 14 14.07 +/- 2.98 0.011% * 1.0623% (0.55 0.02 0.02) = 0.000% HA LYS+ 44 - HN HIS+ 14 17.19 +/- 4.15 0.007% * 0.8782% (0.45 0.02 0.02) = 0.000% HA GLU- 45 - HN HIS+ 14 16.49 +/- 3.14 0.003% * 0.7473% (0.39 0.02 0.02) = 0.000% HD3 PRO 86 - HN HIS+ 14 20.15 +/- 4.49 0.003% * 0.7473% (0.39 0.02 0.02) = 0.000% HD3 PRO 112 - HN HIS+ 14 23.25 +/- 5.83 0.003% * 0.4047% (0.21 0.02 0.02) = 0.000% HB3 SER 41 - HN HIS+ 14 21.41 +/- 4.84 0.001% * 0.6822% (0.35 0.02 0.02) = 0.000% HD3 PRO 116 - HN HIS+ 14 31.12 +/- 8.15 0.000% * 1.5183% (0.79 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 646 (8.12, 8.42, 119.97 ppm): 7 chemical-shift based assignments, quality = 0.236, support = 2.06, residual support = 3.28: HE22 GLN 16 - HN HIS+ 14 5.25 +/- 0.27 96.589% * 88.7208% (0.24 2.06 3.28) = 99.962% kept HN SER 77 - HN HIS+ 14 12.81 +/- 3.23 2.903% * 0.6792% (0.19 0.02 0.02) = 0.023% HN SER 88 - HN HIS+ 14 21.38 +/- 4.60 0.222% * 2.8666% (0.79 0.02 0.02) = 0.007% HN GLY 26 - HN HIS+ 14 20.03 +/- 2.85 0.079% * 3.2465% (0.89 0.02 0.02) = 0.003% HN GLY 2 - HN HIS+ 14 21.42 +/- 4.78 0.105% * 1.9430% (0.53 0.02 0.02) = 0.002% HN HIS+ 3 - HN HIS+ 14 19.39 +/- 3.46 0.100% * 1.9430% (0.53 0.02 0.02) = 0.002% HN VAL 122 - HN HIS+ 14 45.74 +/-11.26 0.002% * 0.6010% (0.16 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 16 structures by 0.79 A, eliminated. Peak unassigned. Peak 649 (8.06, 8.06, 119.92 ppm): 2 diagonal assignments: * HN ASN 15 - HN ASN 15 (0.93) kept HE22 GLN 16 - HE22 GLN 16 (0.27) kept Peak 650 (4.79, 8.06, 119.92 ppm): 12 chemical-shift based assignments, quality = 0.734, support = 2.94, residual support = 30.2: * O HA ASN 15 - HN ASN 15 2.56 +/- 0.32 90.506% * 45.6052% (0.75 2.88 16.80) = 97.242% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 8.667% * 9.5822% (0.07 6.79 708.91) = 1.957% kept HA ASN 15 - HE22 GLN 16 6.63 +/- 0.84 0.790% * 43.0696% (0.38 5.43 9.40) = 0.801% HD3 PRO 52 - HN ASN 15 10.34 +/- 1.15 0.030% * 0.0563% (0.13 0.02 0.02) = 0.000% HA GLU- 107 - HN ASN 15 18.30 +/- 4.20 0.003% * 0.1347% (0.32 0.02 0.02) = 0.000% HA LYS+ 113 - HN ASN 15 26.83 +/- 7.67 0.001% * 0.3872% (0.92 0.02 0.02) = 0.000% HA GLU- 107 - HE22 GLN 16 16.19 +/- 1.91 0.002% * 0.0676% (0.16 0.02 0.02) = 0.000% HA ASP- 115 - HN ASN 15 31.18 +/- 8.27 0.000% * 0.2713% (0.65 0.02 0.02) = 0.000% HA PRO 116 - HN ASN 15 32.26 +/- 8.98 0.000% * 0.3299% (0.79 0.02 0.02) = 0.000% HA LYS+ 113 - HE22 GLN 16 26.30 +/- 5.40 0.000% * 0.1943% (0.46 0.02 0.02) = 0.000% HA PRO 116 - HE22 GLN 16 32.07 +/- 6.88 0.000% * 0.1655% (0.39 0.02 0.02) = 0.000% HA ASP- 115 - HE22 GLN 16 31.02 +/- 5.87 0.000% * 0.1361% (0.32 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 651 (2.01, 8.06, 119.92 ppm): 28 chemical-shift based assignments, quality = 0.706, support = 3.28, residual support = 216.8: * HB2 HIS+ 14 - HN ASN 15 3.74 +/- 0.84 56.887% * 52.3941% (0.94 1.82 10.92) = 69.790% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 35.938% * 35.0660% (0.17 6.79 708.91) = 29.508% kept HB3 GLU- 75 - HE22 GLN 16 8.39 +/- 2.41 5.101% * 5.7723% (0.15 1.29 0.19) = 0.689% HB2 HIS+ 14 - HE22 GLN 16 8.10 +/- 0.81 0.794% * 0.2885% (0.47 0.02 3.28) = 0.005% HB VAL 105 - HE22 GLN 16 11.91 +/- 2.43 0.305% * 0.2879% (0.47 0.02 0.02) = 0.002% HB3 GLU- 75 - HN ASN 15 12.09 +/- 3.59 0.441% * 0.1783% (0.29 0.02 0.02) = 0.002% HD3 PRO 52 - HN ASN 15 10.34 +/- 1.15 0.143% * 0.2059% (0.34 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN ASN 15 18.87 +/- 4.99 0.079% * 0.3488% (0.57 0.02 0.02) = 0.001% HB VAL 105 - HN ASN 15 14.79 +/- 3.50 0.039% * 0.5738% (0.94 0.02 0.02) = 0.001% HB3 PRO 112 - HN ASN 15 24.61 +/- 7.34 0.028% * 0.4605% (0.75 0.02 0.02) = 0.000% HG2 PRO 86 - HN ASN 15 22.50 +/- 5.25 0.016% * 0.5700% (0.93 0.02 0.02) = 0.000% HB2 LYS+ 44 - HE22 GLN 16 15.80 +/- 3.98 0.051% * 0.1750% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN ASN 15 18.98 +/- 5.18 0.031% * 0.2158% (0.35 0.02 0.02) = 0.000% HB2 PRO 112 - HN ASN 15 25.51 +/- 7.49 0.014% * 0.4176% (0.68 0.02 0.02) = 0.000% HB3 GLU- 45 - HE22 GLN 16 14.09 +/- 2.41 0.036% * 0.1083% (0.18 0.02 0.02) = 0.000% HB3 GLU- 107 - HN ASN 15 17.82 +/- 4.33 0.021% * 0.1434% (0.23 0.02 0.02) = 0.000% HB3 GLU- 45 - HN ASN 15 17.33 +/- 3.25 0.011% * 0.2158% (0.35 0.02 0.02) = 0.000% HG2 PRO 116 - HN ASN 15 31.52 +/- 8.94 0.003% * 0.4803% (0.79 0.02 0.02) = 0.000% HB3 GLU- 107 - HE22 GLN 16 15.64 +/- 2.47 0.020% * 0.0719% (0.12 0.02 0.02) = 0.000% HG2 PRO 86 - HE22 GLN 16 20.27 +/- 2.88 0.005% * 0.2860% (0.47 0.02 0.02) = 0.000% HG2 GLU- 64 - HE22 GLN 16 18.50 +/- 1.74 0.004% * 0.2729% (0.45 0.02 0.02) = 0.000% HG2 GLU- 64 - HN ASN 15 22.55 +/- 3.34 0.002% * 0.5440% (0.89 0.02 0.02) = 0.000% HB2 LYS+ 108 - HE22 GLN 16 17.00 +/- 2.61 0.010% * 0.1083% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN ASN 15 21.75 +/- 6.56 0.011% * 0.0887% (0.15 0.02 0.02) = 0.000% HB3 PRO 112 - HE22 GLN 16 23.89 +/- 5.04 0.003% * 0.2310% (0.38 0.02 0.02) = 0.000% HB2 PRO 112 - HE22 GLN 16 24.87 +/- 5.19 0.002% * 0.2095% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 110 - HE22 GLN 16 20.83 +/- 4.17 0.004% * 0.0445% (0.07 0.02 0.02) = 0.000% HG2 PRO 116 - HE22 GLN 16 31.40 +/- 6.76 0.001% * 0.2410% (0.39 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 652 (4.21, 8.06, 119.92 ppm): 32 chemical-shift based assignments, quality = 0.71, support = 3.82, residual support = 221.9: * HB3 HIS+ 14 - HN ASN 15 3.74 +/- 0.74 52.305% * 51.2233% (0.94 2.50 10.92) = 68.602% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 37.553% * 31.4447% (0.21 6.79 708.91) = 30.236% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 3.699% * 11.9006% (0.14 3.98 3.84) = 1.127% kept HA GLU- 12 - HN ASN 15 7.43 +/- 1.19 1.219% * 0.3424% (0.79 0.02 0.02) = 0.011% HB3 HIS+ 14 - HE22 GLN 16 8.13 +/- 1.16 1.568% * 0.2052% (0.47 0.02 3.28) = 0.008% HA ALA 11 - HN ASN 15 8.95 +/- 2.05 0.732% * 0.3956% (0.91 0.02 0.02) = 0.007% HA GLU- 54 - HE22 GLN 16 10.27 +/- 1.90 1.194% * 0.0635% (0.15 0.02 0.02) = 0.002% HA GLU- 12 - HE22 GLN 16 9.92 +/- 1.46 0.324% * 0.1718% (0.39 0.02 0.02) = 0.001% HD3 PRO 52 - HN ASN 15 10.34 +/- 1.15 0.163% * 0.1846% (0.42 0.02 0.02) = 0.001% HB3 SER 49 - HN ASN 15 14.22 +/- 3.51 0.087% * 0.3283% (0.75 0.02 0.02) = 0.001% HA VAL 73 - HN ASN 15 11.54 +/- 2.01 0.239% * 0.1191% (0.27 0.02 0.02) = 0.001% HB3 SER 49 - HE22 GLN 16 10.47 +/- 1.54 0.169% * 0.1647% (0.38 0.02 0.02) = 0.001% HA ALA 11 - HE22 GLN 16 11.49 +/- 1.38 0.095% * 0.1985% (0.46 0.02 0.02) = 0.000% HA LYS+ 44 - HN ASN 15 17.78 +/- 4.44 0.162% * 0.0897% (0.21 0.02 0.02) = 0.000% HA SER 49 - HE22 GLN 16 10.58 +/- 1.96 0.158% * 0.0702% (0.16 0.02 0.02) = 0.000% HA SER 49 - HN ASN 15 14.58 +/- 3.56 0.074% * 0.1398% (0.32 0.02 0.02) = 0.000% HA ASP- 82 - HE22 GLN 16 15.06 +/- 2.79 0.030% * 0.1784% (0.41 0.02 0.02) = 0.000% HA LYS+ 110 - HN ASN 15 21.81 +/- 5.99 0.016% * 0.3133% (0.72 0.02 0.02) = 0.000% HA GLU- 109 - HN ASN 15 20.48 +/- 4.94 0.012% * 0.4090% (0.94 0.02 0.02) = 0.000% HA HIS+ 8 - HN ASN 15 14.88 +/- 2.70 0.051% * 0.0913% (0.21 0.02 0.02) = 0.000% HA GLU- 54 - HN ASN 15 15.31 +/- 2.65 0.027% * 0.1265% (0.29 0.02 0.02) = 0.000% HA ASP- 82 - HN ASN 15 17.93 +/- 3.58 0.009% * 0.3556% (0.82 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.061% * 0.0450% (0.10 0.02 0.02) = 0.000% HA ALA 42 - HN ASN 15 19.96 +/- 3.89 0.008% * 0.2977% (0.68 0.02 0.02) = 0.000% HA ALA 42 - HE22 GLN 16 17.17 +/- 2.73 0.009% * 0.1494% (0.34 0.02 0.02) = 0.000% HA GLU- 109 - HE22 GLN 16 19.11 +/- 3.37 0.006% * 0.2052% (0.47 0.02 0.02) = 0.000% HA GLU- 64 - HN ASN 15 22.18 +/- 3.65 0.003% * 0.2487% (0.57 0.02 0.02) = 0.000% HA LYS+ 110 - HE22 GLN 16 20.97 +/- 3.81 0.005% * 0.1572% (0.36 0.02 0.02) = 0.000% HA GLU- 64 - HE22 GLN 16 18.04 +/- 1.69 0.005% * 0.1248% (0.29 0.02 0.02) = 0.000% HA HIS+ 8 - HE22 GLN 16 17.04 +/- 2.68 0.013% * 0.0458% (0.11 0.02 0.02) = 0.000% HA MET 126 - HN ASN 15 56.12 +/-12.53 0.000% * 0.1398% (0.32 0.02 0.02) = 0.000% HA MET 126 - HE22 GLN 16 56.11 +/-11.18 0.000% * 0.0702% (0.16 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 653 (4.44, 8.06, 119.92 ppm): 26 chemical-shift based assignments, quality = 0.253, support = 3.58, residual support = 196.1: * O HA HIS+ 14 - HN ASN 15 3.15 +/- 0.59 69.718% * 19.3685% (0.29 2.36 10.92) = 69.995% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 18.564% * 27.6126% (0.14 6.79 708.91) = 26.571% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 1.405% * 41.9431% (0.37 3.98 3.84) = 3.054% kept HA HIS+ 14 - HE22 GLN 16 7.15 +/- 0.55 0.917% * 6.5829% (0.15 1.60 3.28) = 0.313% HA GLU- 50 - HN ASN 15 12.00 +/- 3.69 2.063% * 0.2185% (0.39 0.02 0.02) = 0.023% HA GLU- 50 - HE22 GLN 16 7.65 +/- 2.13 2.729% * 0.1096% (0.19 0.02 0.02) = 0.016% HA ILE 101 - HN ASN 15 10.65 +/- 3.92 1.823% * 0.1325% (0.23 0.02 0.02) = 0.013% HA ILE 101 - HE22 GLN 16 7.70 +/- 1.88 1.059% * 0.0665% (0.12 0.02 9.27) = 0.004% HA ILE 100 - HN ASN 15 11.07 +/- 3.95 0.561% * 0.1183% (0.21 0.02 0.02) = 0.003% HA VAL 99 - HN ASN 15 11.19 +/- 3.44 0.140% * 0.3009% (0.53 0.02 0.02) = 0.002% HA VAL 99 - HE22 GLN 16 9.43 +/- 1.95 0.257% * 0.1510% (0.27 0.02 2.84) = 0.002% HA ILE 100 - HE22 GLN 16 8.93 +/- 2.19 0.576% * 0.0594% (0.11 0.02 0.02) = 0.002% HA VAL 73 - HN ASN 15 11.54 +/- 2.01 0.071% * 0.4199% (0.74 0.02 0.02) = 0.002% HD3 PRO 52 - HN ASN 15 10.34 +/- 1.15 0.068% * 0.1621% (0.29 0.02 0.02) = 0.001% HA LYS+ 66 - HE22 GLN 16 12.06 +/- 1.64 0.029% * 0.1403% (0.25 0.02 0.02) = 0.000% HA LYS+ 111 - HN ASN 15 23.72 +/- 6.14 0.004% * 0.5129% (0.91 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASN 15 16.78 +/- 2.91 0.004% * 0.2796% (0.49 0.02 0.02) = 0.000% HB THR 24 - HN ASN 15 21.68 +/- 3.07 0.002% * 0.5210% (0.92 0.02 0.02) = 0.000% HA LYS+ 111 - HE22 GLN 16 22.96 +/- 4.01 0.001% * 0.2573% (0.46 0.02 0.02) = 0.000% HA THR 24 - HN ASN 15 20.94 +/- 2.82 0.001% * 0.1478% (0.26 0.02 0.02) = 0.000% HB THR 24 - HE22 GLN 16 23.48 +/- 2.74 0.001% * 0.2614% (0.46 0.02 0.02) = 0.000% HA PRO 86 - HN ASN 15 21.86 +/- 4.71 0.002% * 0.0931% (0.16 0.02 0.02) = 0.000% HA PRO 86 - HE22 GLN 16 19.99 +/- 2.53 0.002% * 0.0467% (0.08 0.02 0.02) = 0.000% HA THR 24 - HE22 GLN 16 22.75 +/- 2.46 0.001% * 0.0741% (0.13 0.02 0.02) = 0.000% HA CYS 121 - HN ASN 15 44.41 +/-10.91 0.000% * 0.2796% (0.49 0.02 0.02) = 0.000% HA CYS 121 - HE22 GLN 16 44.42 +/- 9.36 0.000% * 0.1403% (0.25 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 654 (8.14, 8.14, 119.93 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.04) kept Peak 655 (0.92, 8.14, 119.93 ppm): 18 chemical-shift based assignments, quality = 0.0989, support = 6.29, residual support = 73.9: QD1 LEU 17 - HE22 GLN 16 3.48 +/- 1.00 62.963% * 24.8593% (0.09 6.28 71.67) = 66.069% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 16.913% * 36.3993% (0.11 7.39 101.50) = 25.985% kept QG2 VAL 73 - HE22 GLN 16 6.27 +/- 1.47 4.934% * 23.4184% (0.17 2.99 3.84) = 4.877% kept HG13 ILE 68 - HE22 GLN 16 6.92 +/- 1.89 5.068% * 14.2002% (0.14 2.29 1.02) = 3.038% kept QG2 VAL 99 - HE22 GLN 16 7.61 +/- 1.66 1.979% * 0.1537% (0.17 0.02 2.84) = 0.013% QG2 VAL 105 - HE22 GLN 16 11.21 +/- 2.47 1.332% * 0.0920% (0.10 0.02 0.02) = 0.005% QG1 VAL 47 - HE22 GLN 16 10.97 +/- 3.27 0.942% * 0.0986% (0.11 0.02 0.02) = 0.004% HG12 ILE 68 - HE22 GLN 16 7.86 +/- 2.13 3.869% * 0.0220% (0.02 0.02 1.02) = 0.004% QG1 VAL 105 - HE22 GLN 16 10.47 +/- 2.54 1.010% * 0.0729% (0.08 0.02 0.02) = 0.003% QD1 LEU 67 - HE22 GLN 16 10.28 +/- 1.73 0.312% * 0.1116% (0.12 0.02 0.02) = 0.001% QD1 ILE 100 - HE22 GLN 16 10.10 +/- 1.88 0.407% * 0.0541% (0.06 0.02 0.02) = 0.001% HG2 LYS+ 78 - HE22 GLN 16 15.63 +/- 3.01 0.044% * 0.1242% (0.14 0.02 0.02) = 0.000% QG2 VAL 62 - HE22 GLN 16 11.75 +/- 2.07 0.085% * 0.0285% (0.03 0.02 0.02) = 0.000% QG1 VAL 80 - HE22 GLN 16 12.54 +/- 2.09 0.056% * 0.0362% (0.04 0.02 0.02) = 0.000% QG2 ILE 29 - HE22 GLN 16 13.14 +/- 1.57 0.061% * 0.0220% (0.02 0.02 0.02) = 0.000% QG2 VAL 87 - HE22 GLN 16 18.83 +/- 2.44 0.007% * 0.1180% (0.13 0.02 0.02) = 0.000% HG12 ILE 29 - HE22 GLN 16 15.83 +/- 1.96 0.017% * 0.0322% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE22 GLN 16 43.11 +/-10.20 0.000% * 0.1568% (0.17 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 656 (0.89, 8.59, 119.88 ppm): 16 chemical-shift based assignments, quality = 0.98, support = 3.15, residual support = 14.5: * QG1 VAL 80 - HN VAL 80 2.56 +/- 0.68 98.025% * 94.1647% (0.98 3.15 14.55) = 99.994% kept HG2 LYS+ 78 - HN VAL 80 6.58 +/- 0.90 0.984% * 0.3632% (0.59 0.02 0.02) = 0.004% QD1 LEU 90 - HN VAL 80 11.57 +/- 4.22 0.816% * 0.1333% (0.22 0.02 0.02) = 0.001% QG2 VAL 105 - HN VAL 80 11.72 +/- 4.08 0.072% * 0.4794% (0.78 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 80 13.04 +/- 2.30 0.035% * 0.3873% (0.63 0.02 0.02) = 0.000% QD1 ILE 100 - HN VAL 80 13.93 +/- 3.36 0.018% * 0.3998% (0.65 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 80 12.73 +/- 1.17 0.017% * 0.3184% (0.52 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 80 19.52 +/- 3.30 0.005% * 0.5001% (0.82 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 80 15.55 +/- 2.25 0.007% * 0.3632% (0.59 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 80 17.65 +/- 2.31 0.005% * 0.4113% (0.67 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 80 19.53 +/- 3.23 0.004% * 0.4576% (0.75 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 80 14.48 +/- 2.93 0.009% * 0.1493% (0.24 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 80 25.68 +/- 4.44 0.001% * 0.4794% (0.78 0.02 0.02) = 0.000% QG1 VAL 122 - HN VAL 80 38.05 +/- 8.99 0.000% * 0.5778% (0.95 0.02 0.02) = 0.000% QG2 VAL 122 - HN VAL 80 37.98 +/- 9.09 0.000% * 0.3150% (0.52 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 80 43.27 +/-10.51 0.000% * 0.5001% (0.82 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 657 (8.58, 8.59, 119.88 ppm): 1 diagonal assignment: * HN VAL 80 - HN VAL 80 (0.93) kept Peak 658 (5.35, 8.59, 119.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 659 (2.25, 8.59, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.972, support = 3.52, residual support = 14.5: * O HB VAL 80 - HN VAL 80 2.75 +/- 0.59 99.771% * 97.8666% (0.97 3.52 14.55) = 99.999% kept HG3 GLU- 75 - HN VAL 80 8.66 +/- 1.17 0.193% * 0.3180% (0.55 0.02 0.02) = 0.001% HG3 GLU- 10 - HN VAL 80 20.78 +/- 5.57 0.008% * 0.4692% (0.82 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 80 14.73 +/- 1.28 0.010% * 0.2947% (0.51 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 80 15.60 +/- 2.41 0.012% * 0.1916% (0.33 0.02 0.02) = 0.000% HG2 GLU- 56 - HN VAL 80 19.94 +/- 4.11 0.004% * 0.4872% (0.85 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 80 21.68 +/- 3.95 0.001% * 0.2327% (0.41 0.02 0.02) = 0.000% HG3 MET 118 - HN VAL 80 35.55 +/- 9.43 0.002% * 0.1401% (0.24 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 660 (4.49, 8.59, 119.88 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 1.13, residual support = 0.912: HA ASN 76 - HN VAL 80 4.78 +/- 1.63 82.387% * 54.6423% (0.95 1.17 1.04) = 87.252% kept HA SER 77 - HN VAL 80 7.36 +/- 1.02 15.727% * 41.7892% (0.95 0.89 0.02) = 12.738% kept HA VAL 73 - HN VAL 80 11.94 +/- 1.70 0.406% * 0.4482% (0.45 0.02 0.02) = 0.004% HA PRO 86 - HN VAL 80 11.41 +/- 2.04 1.011% * 0.1701% (0.17 0.02 0.02) = 0.003% HA LYS+ 55 - HN VAL 80 18.26 +/- 4.15 0.209% * 0.6283% (0.63 0.02 0.02) = 0.003% HA ALA 103 - HN VAL 80 15.43 +/- 3.23 0.182% * 0.2422% (0.24 0.02 0.02) = 0.001% HD3 PRO 52 - HN VAL 80 14.73 +/- 1.28 0.069% * 0.2659% (0.27 0.02 0.02) = 0.000% HB THR 46 - HN VAL 80 24.75 +/- 3.47 0.004% * 0.6283% (0.63 0.02 0.02) = 0.000% HA LYS+ 32 - HN VAL 80 26.75 +/- 3.49 0.005% * 0.2162% (0.22 0.02 0.02) = 0.000% HA CYS 123 - HN VAL 80 46.95 +/-10.84 0.000% * 0.9691% (0.98 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 5 structures by 0.37 A, kept. Peak 661 (3.43, 8.59, 119.88 ppm): 7 chemical-shift based assignments, quality = 0.508, support = 2.85, residual support = 11.6: O HA VAL 80 - HN VAL 80 2.81 +/- 0.05 77.545% * 42.7333% (0.33 3.37 14.55) = 73.084% kept * HB THR 79 - HN VAL 80 3.62 +/- 0.56 22.444% * 54.3768% (0.98 1.46 3.75) = 26.916% kept HD3 PRO 52 - HN VAL 80 14.73 +/- 1.28 0.005% * 0.7088% (0.93 0.02 0.02) = 0.000% HB2 SER 69 - HN VAL 80 16.94 +/- 3.47 0.004% * 0.7426% (0.98 0.02 0.02) = 0.000% HA VAL 62 - HN VAL 80 23.18 +/- 5.08 0.001% * 0.6216% (0.82 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 80 20.47 +/- 3.42 0.001% * 0.1299% (0.17 0.02 0.02) = 0.000% HA THR 39 - HN VAL 80 31.53 +/- 4.38 0.000% * 0.6870% (0.90 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 662 (1.09, 8.59, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 1.68, residual support = 3.75: * QG2 THR 79 - HN VAL 80 3.47 +/- 0.86 99.576% * 97.0342% (0.93 1.68 3.75) = 99.995% kept QG2 THR 95 - HN VAL 80 12.65 +/- 3.70 0.340% * 1.0210% (0.82 0.02 0.02) = 0.004% HG LEU 74 - HN VAL 80 12.73 +/- 1.17 0.074% * 1.2035% (0.97 0.02 0.02) = 0.001% QG2 THR 61 - HN VAL 80 20.45 +/- 3.49 0.011% * 0.7414% (0.59 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 663 (8.24, 8.59, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.98, support = 3.53, residual support = 14.1: * T HN LYS+ 81 - HN VAL 80 2.59 +/- 0.13 99.883% * 98.7181% (0.98 10.00 3.53 14.13) = 100.000% kept T HN THR 106 - HN VAL 80 14.35 +/- 4.82 0.048% * 0.5988% (0.59 10.00 0.02 0.02) = 0.000% HN GLU- 12 - HN VAL 80 17.69 +/- 4.79 0.022% * 0.0968% (0.96 1.00 0.02 0.02) = 0.000% HN VAL 94 - HN VAL 80 13.43 +/- 2.36 0.015% * 0.0371% (0.37 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN VAL 80 13.69 +/- 3.44 0.014% * 0.0337% (0.33 1.00 0.02 0.02) = 0.000% HN GLY 58 - HN VAL 80 21.02 +/- 4.19 0.002% * 0.0968% (0.96 1.00 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 80 19.24 +/- 3.14 0.002% * 0.0987% (0.98 1.00 0.02 0.02) = 0.000% HN HIS+ 7 - HN VAL 80 25.16 +/- 7.31 0.006% * 0.0173% (0.17 1.00 0.02 0.02) = 0.000% HN GLN 16 - HN VAL 80 16.14 +/- 2.87 0.003% * 0.0246% (0.24 1.00 0.02 0.02) = 0.000% HN ALA 11 - HN VAL 80 19.40 +/- 4.59 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HN SER 49 - HN VAL 80 21.23 +/- 3.00 0.001% * 0.0885% (0.88 1.00 0.02 0.02) = 0.000% HN ASP- 115 - HN VAL 80 28.93 +/- 6.95 0.000% * 0.0519% (0.52 1.00 0.02 0.02) = 0.000% HN MET 118 - HN VAL 80 34.75 +/- 8.45 0.000% * 0.0985% (0.98 1.00 0.02 0.02) = 0.000% HN GLU- 45 - HN VAL 80 25.31 +/- 3.83 0.000% * 0.0173% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 664 (8.79, 8.80, 119.98 ppm): 1 diagonal assignment: * HN SER 69 - HN SER 69 (0.71) kept Peak 665 (4.96, 8.80, 119.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 666 (0.67, 8.80, 119.98 ppm): 7 chemical-shift based assignments, quality = 0.474, support = 0.0199, residual support = 0.0199: QG2 VAL 94 - HN SER 69 5.01 +/- 1.19 74.267% * 19.1183% (0.48 0.02 0.02) = 82.856% kept QD1 ILE 19 - HN SER 69 10.21 +/- 2.72 6.719% * 16.7319% (0.42 0.02 0.02) = 6.560% kept HG LEU 67 - HN SER 69 7.25 +/- 0.76 13.870% * 5.1757% (0.13 0.02 0.02) = 4.189% kept QG1 VAL 62 - HN SER 69 10.71 +/- 1.94 2.366% * 29.5536% (0.75 0.02 0.02) = 4.080% kept HG12 ILE 19 - HN SER 69 11.46 +/- 2.84 1.714% * 20.3006% (0.51 0.02 0.02) = 2.030% kept HG2 PRO 59 - HN SER 69 14.03 +/- 3.47 0.969% * 4.5600% (0.12 0.02 0.02) = 0.258% HB2 LEU 9 - HN SER 69 20.03 +/- 4.31 0.096% * 4.5600% (0.12 0.02 0.02) = 0.025% Reference assignment not found: QG1 VAL 62 - HN VAL 62 Distance limit 4.03 A violated in 11 structures by 0.87 A, eliminated. Peak unassigned. Peak 667 (3.70, 8.80, 119.98 ppm): 6 chemical-shift based assignments, quality = 0.557, support = 2.68, residual support = 5.24: HD3 PRO 52 - HN SER 69 5.87 +/- 0.70 33.095% * 86.1088% (0.61 3.17 5.25) = 80.054% kept HD2 PRO 52 - HN SER 69 5.38 +/- 1.07 57.620% * 12.2180% (0.36 0.75 5.25) = 19.776% kept HA ILE 48 - HN SER 69 9.68 +/- 2.07 8.981% * 0.6648% (0.74 0.02 0.02) = 0.168% HA LYS+ 81 - HN SER 69 16.73 +/- 3.19 0.150% * 0.2066% (0.23 0.02 0.02) = 0.001% HA SER 27 - HN SER 69 21.37 +/- 4.68 0.139% * 0.1325% (0.15 0.02 0.02) = 0.001% HB2 HIS+ 4 - HN SER 69 25.54 +/- 4.90 0.015% * 0.6694% (0.75 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 6 structures by 0.50 A, kept. Peak 668 (0.91, 8.80, 119.98 ppm): 15 chemical-shift based assignments, quality = 0.653, support = 2.93, residual support = 4.08: * HG13 ILE 68 - HN SER 69 2.90 +/- 0.78 71.240% * 47.9064% (0.67 3.04 4.38) = 91.988% kept QG2 VAL 73 - HN SER 69 6.81 +/- 2.15 11.648% * 9.5976% (0.65 0.63 0.02) = 3.013% kept HG LEU 74 - HN SER 69 5.97 +/- 0.99 3.124% * 33.4036% (0.44 3.19 1.80) = 2.813% kept QD1 LEU 17 - HN SER 69 5.44 +/- 2.29 12.187% * 6.6152% (0.25 1.10 0.02) = 2.173% kept QD1 LEU 67 - HN SER 69 6.43 +/- 1.03 1.148% * 0.2937% (0.62 0.02 0.02) = 0.009% QG1 VAL 47 - HN SER 69 10.39 +/- 2.23 0.395% * 0.2688% (0.57 0.02 0.02) = 0.003% QG2 VAL 99 - HN SER 69 11.71 +/- 1.98 0.083% * 0.2937% (0.62 0.02 0.02) = 0.001% QG1 VAL 105 - HN SER 69 11.34 +/- 2.62 0.077% * 0.1085% (0.23 0.02 0.02) = 0.000% QG2 VAL 105 - HN SER 69 12.42 +/- 2.45 0.029% * 0.2554% (0.54 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN SER 69 15.49 +/- 3.38 0.023% * 0.3154% (0.67 0.02 0.02) = 0.000% QG1 VAL 80 - HN SER 69 13.81 +/- 2.53 0.027% * 0.1200% (0.25 0.02 0.02) = 0.000% QD1 ILE 100 - HN SER 69 14.29 +/- 1.31 0.014% * 0.1332% (0.28 0.02 0.02) = 0.000% QG2 VAL 87 - HN SER 69 17.73 +/- 3.38 0.004% * 0.3051% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN SER 69 45.26 +/- 9.72 0.000% * 0.3051% (0.65 0.02 0.02) = 0.000% QG1 VAL 122 - HN SER 69 41.37 +/- 8.37 0.000% * 0.0783% (0.17 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 669 (7.95, 8.80, 119.98 ppm): 2 chemical-shift based assignments, quality = 0.735, support = 0.402, residual support = 0.163: T HE22 GLN 16 - HN SER 69 7.99 +/- 1.85 21.327% * 86.3372% (0.74 10.00 0.58 0.25) = 63.141% kept T HN LYS+ 72 - HN SER 69 5.22 +/- 1.27 78.673% * 13.6628% (0.72 10.00 0.10 0.02) = 36.859% kept Distance limit 4.81 A violated in 5 structures by 0.23 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 670 (3.50, 8.80, 119.98 ppm): 5 chemical-shift based assignments, quality = 0.741, support = 1.35, residual support = 1.65: * O HB3 SER 69 - HN SER 69 3.10 +/- 0.47 95.756% * 28.4877% (0.75 1.18 1.30) = 91.149% kept HD3 PRO 52 - HN SER 69 5.87 +/- 0.70 3.739% * 70.8197% (0.69 3.17 5.25) = 8.848% kept HA ILE 48 - HN SER 69 9.68 +/- 2.07 0.479% * 0.1886% (0.29 0.02 0.02) = 0.003% HA1 GLY 30 - HN SER 69 16.26 +/- 3.47 0.016% * 0.4194% (0.65 0.02 0.02) = 0.000% HB3 PRO 31 - HN SER 69 17.68 +/- 3.91 0.010% * 0.0847% (0.13 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 671 (0.45, 8.80, 119.98 ppm): 3 chemical-shift based assignments, quality = 0.746, support = 1.87, residual support = 3.7: * QG2 ILE 68 - HN SER 69 3.91 +/- 0.28 76.674% * 45.8298% (0.75 1.79 4.38) = 73.686% kept QD2 LEU 74 - HN SER 69 5.40 +/- 1.29 23.256% * 53.9592% (0.74 2.11 1.80) = 26.314% kept QD2 LEU 43 - HN SER 69 14.17 +/- 2.74 0.070% * 0.2110% (0.31 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 674 (7.82, 7.83, 119.35 ppm): 3 diagonal assignments: * HN LYS+ 63 - HN LYS+ 63 (0.92) kept HE22 GLN 16 - HE22 GLN 16 (0.33) kept HE21 GLN 16 - HE21 GLN 16 (0.05) kept Peak 675 (1.78, 7.83, 119.35 ppm): 51 chemical-shift based assignments, quality = 0.611, support = 3.79, residual support = 144.0: * O HB3 LYS+ 63 - HN LYS+ 63 3.25 +/- 0.61 43.148% * 43.3403% (0.76 2.93 11.16) = 77.918% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 30.994% * 8.4119% (0.05 8.48 708.91) = 10.863% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 11.188% * 17.6228% (0.13 6.79 708.91) = 8.215% kept HB VAL 94 - HE22 GLN 16 6.10 +/- 1.62 3.792% * 7.6835% (0.20 2.00 8.03) = 1.214% kept HB3 ARG+ 53 - HE22 GLN 16 7.19 +/- 1.64 1.860% * 10.0787% (0.55 0.95 0.02) = 0.781% HB3 ARG+ 53 - HE21 GLN 16 6.65 +/- 1.69 3.235% * 3.7432% (0.21 0.92 0.02) = 0.505% HB VAL 94 - HE21 GLN 16 5.82 +/- 1.62 4.118% * 2.8840% (0.08 1.97 8.03) = 0.495% HB3 LYS+ 44 - HN LYS+ 63 9.94 +/- 2.73 1.391% * 0.1451% (0.37 0.02 0.02) = 0.008% HB3 LYS+ 44 - HE22 GLN 16 15.19 +/- 4.10 0.080% * 0.0844% (0.22 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 63 14.35 +/- 2.96 0.017% * 0.3657% (0.94 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE21 GLN 16 14.98 +/- 4.03 0.107% * 0.0323% (0.08 0.02 0.02) = 0.000% HG2 PRO 31 - HE22 GLN 16 15.84 +/- 3.44 0.007% * 0.2017% (0.52 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 63 15.53 +/- 2.90 0.007% * 0.1319% (0.34 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 63 21.57 +/- 5.03 0.002% * 0.3467% (0.89 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 63 13.84 +/- 1.65 0.007% * 0.0892% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 108 - HE22 GLN 16 18.18 +/- 2.31 0.002% * 0.2076% (0.53 0.02 0.02) = 0.000% HB3 HIS+ 7 - HE22 GLN 16 19.09 +/- 2.88 0.003% * 0.1364% (0.35 0.02 0.02) = 0.000% HG2 PRO 31 - HE21 GLN 16 16.25 +/- 3.29 0.005% * 0.0771% (0.20 0.02 0.02) = 0.000% HB3 PRO 116 - HN LYS+ 63 38.74 +/- 9.73 0.001% * 0.3569% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 84 - HE22 GLN 16 16.65 +/- 2.02 0.004% * 0.0925% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE22 GLN 16 17.56 +/- 2.11 0.002% * 0.1719% (0.44 0.02 0.02) = 0.000% HD2 LYS+ 110 - HE22 GLN 16 21.53 +/- 5.32 0.002% * 0.1633% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE22 GLN 16 18.09 +/- 2.87 0.002% * 0.1183% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 108 - HE21 GLN 16 18.04 +/- 2.65 0.003% * 0.0794% (0.20 0.02 0.02) = 0.000% HB2 HIS+ 7 - HE22 GLN 16 18.44 +/- 2.74 0.003% * 0.0844% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN LYS+ 63 26.25 +/- 5.22 0.001% * 0.3569% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE21 GLN 16 17.19 +/- 2.35 0.003% * 0.0657% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 110 - HE21 GLN 16 21.68 +/- 5.57 0.002% * 0.0624% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN LYS+ 63 34.94 +/- 7.92 0.001% * 0.2189% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE21 GLN 16 17.99 +/- 3.30 0.003% * 0.0452% (0.12 0.02 0.02) = 0.000% HB3 HIS+ 7 - HE21 GLN 16 19.61 +/- 3.01 0.002% * 0.0522% (0.13 0.02 0.02) = 0.000% HB2 ARG+ 84 - HE21 GLN 16 16.64 +/- 1.82 0.003% * 0.0353% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 63 26.43 +/- 5.21 0.000% * 0.2034% (0.52 0.02 0.02) = 0.000% HD2 LYS+ 110 - HN LYS+ 63 30.34 +/- 6.34 0.000% * 0.2807% (0.72 0.02 0.02) = 0.000% HB2 HIS+ 7 - HE21 GLN 16 18.98 +/- 2.83 0.002% * 0.0323% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 111 - HE22 GLN 16 23.58 +/- 3.91 0.001% * 0.0844% (0.22 0.02 0.02) = 0.000% HB3 PRO 116 - HE22 GLN 16 31.29 +/- 7.11 0.000% * 0.2076% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE22 GLN 16 27.17 +/- 5.89 0.000% * 0.1273% (0.33 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 63 25.40 +/- 4.24 0.000% * 0.1589% (0.41 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN LYS+ 63 29.16 +/- 4.86 0.000% * 0.2345% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN LYS+ 63 42.15 +/- 9.68 0.000% * 0.2189% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 111 - HE21 GLN 16 23.63 +/- 4.38 0.001% * 0.0323% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN LYS+ 63 42.45 +/- 9.81 0.000% * 0.1882% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 63 32.21 +/- 5.55 0.000% * 0.1451% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE21 GLN 16 27.22 +/- 6.35 0.000% * 0.0487% (0.13 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN LYS+ 63 28.73 +/- 4.71 0.000% * 0.1451% (0.37 0.02 0.02) = 0.000% HB3 PRO 116 - HE21 GLN 16 31.36 +/- 7.53 0.000% * 0.0794% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE22 GLN 16 35.13 +/- 7.33 0.000% * 0.1273% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE22 GLN 16 35.61 +/- 7.38 0.000% * 0.1095% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE21 GLN 16 35.24 +/- 7.65 0.000% * 0.0487% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE21 GLN 16 35.72 +/- 7.70 0.000% * 0.0419% (0.11 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 676 (4.08, 7.83, 119.35 ppm): 21 chemical-shift based assignments, quality = 0.866, support = 3.5, residual support = 123.3: * O HA LYS+ 63 - HN LYS+ 63 2.58 +/- 0.27 71.003% * 44.5957% (1.00 2.66 11.16) = 83.921% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 22.667% * 17.2959% (0.12 8.48 708.91) = 10.390% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 5.923% * 36.2345% (0.32 6.79 708.91) = 5.688% kept HA LYS+ 44 - HN LYS+ 63 10.98 +/- 2.11 0.083% * 0.2627% (0.78 0.02 0.02) = 0.001% HB2 SER 49 - HN LYS+ 63 12.01 +/- 2.54 0.030% * 0.2438% (0.72 0.02 0.02) = 0.000% HB3 SER 77 - HE22 GLN 16 10.96 +/- 2.75 0.076% * 0.0457% (0.14 0.02 0.02) = 0.000% HB2 SER 49 - HE22 GLN 16 10.43 +/- 1.38 0.023% * 0.1418% (0.42 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.019% * 0.1528% (0.45 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.026% * 0.0584% (0.17 0.02 0.02) = 0.000% HB2 SER 49 - HE21 GLN 16 10.36 +/- 1.31 0.024% * 0.0542% (0.16 0.02 0.02) = 0.000% HA ALA 70 - HE22 GLN 16 11.43 +/- 2.30 0.014% * 0.0875% (0.26 0.02 0.02) = 0.000% HB3 SER 77 - HE21 GLN 16 10.79 +/- 2.38 0.056% * 0.0175% (0.05 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 63 13.84 +/- 1.65 0.005% * 0.1835% (0.54 0.02 0.02) = 0.000% HA ALA 70 - HE21 GLN 16 11.42 +/- 2.12 0.012% * 0.0335% (0.10 0.02 0.02) = 0.000% HA VAL 105 - HE22 GLN 16 12.33 +/- 2.22 0.014% * 0.0301% (0.09 0.02 0.02) = 0.000% HA VAL 105 - HE21 GLN 16 12.22 +/- 2.53 0.020% * 0.0115% (0.03 0.02 0.02) = 0.000% HA LYS+ 63 - HE22 GLN 16 17.75 +/- 2.10 0.001% * 0.1953% (0.58 0.02 0.02) = 0.000% HA ALA 70 - HN LYS+ 63 17.63 +/- 1.54 0.001% * 0.1505% (0.45 0.02 0.02) = 0.000% HA LYS+ 63 - HE21 GLN 16 17.36 +/- 2.39 0.002% * 0.0747% (0.22 0.02 0.02) = 0.000% HB3 SER 77 - HN LYS+ 63 20.14 +/- 3.56 0.001% * 0.0786% (0.23 0.02 0.02) = 0.000% HA VAL 105 - HN LYS+ 63 20.77 +/- 4.58 0.001% * 0.0518% (0.15 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 677 (7.39, 7.83, 119.35 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.22) kept Reference assignment not found: HN GLU- 64 - HN LYS+ 63 Peak 678 (0.95, 7.83, 119.35 ppm): 33 chemical-shift based assignments, quality = 0.814, support = 4.34, residual support = 31.2: QG2 VAL 62 - HN LYS+ 63 2.87 +/- 0.82 41.020% * 29.0822% (0.94 4.18 20.48) = 62.488% kept * HG3 LYS+ 63 - HN LYS+ 63 3.77 +/- 0.93 16.173% * 18.8909% (1.00 2.57 11.16) = 16.004% kept QD1 LEU 17 - HE22 GLN 16 3.48 +/- 1.00 15.837% * 16.3085% (0.35 6.28 71.67) = 13.529% kept QD1 LEU 17 - HE21 GLN 16 3.62 +/- 1.06 14.137% * 5.1389% (0.13 5.18 71.67) = 3.806% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 2.610% * 22.1492% (0.41 7.39 101.50) = 3.028% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 4.492% * 4.5734% (0.16 3.99 101.50) = 1.076% kept QG2 VAL 73 - HE22 GLN 16 6.27 +/- 1.47 0.420% * 1.9712% (0.09 2.99 3.84) = 0.043% QG2 VAL 73 - HE21 GLN 16 6.24 +/- 1.42 0.607% * 0.4162% (0.03 1.65 3.84) = 0.013% HG12 ILE 68 - HE22 GLN 16 7.86 +/- 2.13 1.539% * 0.0839% (0.57 0.02 1.02) = 0.007% HG12 ILE 68 - HE21 GLN 16 7.57 +/- 2.18 2.340% * 0.0321% (0.22 0.02 1.02) = 0.004% QG1 VAL 105 - HE22 GLN 16 10.47 +/- 2.54 0.128% * 0.0554% (0.37 0.02 0.02) = 0.000% QG2 VAL 99 - HE22 GLN 16 7.61 +/- 1.66 0.236% * 0.0150% (0.10 0.02 2.84) = 0.000% QG1 VAL 105 - HE21 GLN 16 10.40 +/- 2.60 0.153% * 0.0212% (0.14 0.02 0.02) = 0.000% QG2 ILE 29 - HN LYS+ 63 19.15 +/- 3.90 0.010% * 0.1442% (0.98 0.02 0.02) = 0.000% QG2 VAL 62 - HE22 GLN 16 11.75 +/- 2.07 0.016% * 0.0809% (0.55 0.02 0.02) = 0.000% QG2 VAL 99 - HE21 GLN 16 7.66 +/- 1.52 0.215% * 0.0057% (0.04 0.02 2.84) = 0.000% HG12 ILE 68 - HN LYS+ 63 14.20 +/- 1.53 0.007% * 0.1442% (0.98 0.02 0.02) = 0.000% QG2 VAL 62 - HE21 GLN 16 11.37 +/- 2.35 0.023% * 0.0309% (0.21 0.02 0.02) = 0.000% QG2 ILE 29 - HE22 GLN 16 13.14 +/- 1.57 0.005% * 0.0839% (0.57 0.02 0.02) = 0.000% QD1 LEU 17 - HN LYS+ 63 14.09 +/- 2.41 0.005% * 0.0892% (0.60 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 63 15.14 +/- 2.44 0.003% * 0.1031% (0.70 0.02 0.02) = 0.000% HG12 ILE 29 - HN LYS+ 63 23.07 +/- 4.34 0.002% * 0.1358% (0.92 0.02 0.02) = 0.000% QG1 VAL 105 - HN LYS+ 63 17.67 +/- 3.77 0.003% * 0.0952% (0.64 0.02 0.02) = 0.000% QG2 VAL 73 - HN LYS+ 63 15.34 +/- 3.08 0.009% * 0.0227% (0.15 0.02 0.02) = 0.000% QG2 ILE 29 - HE21 GLN 16 13.50 +/- 1.89 0.005% * 0.0321% (0.22 0.02 0.02) = 0.000% HG12 ILE 29 - HE22 GLN 16 15.83 +/- 1.96 0.002% * 0.0790% (0.53 0.02 0.02) = 0.000% HG12 ILE 29 - HE21 GLN 16 16.26 +/- 2.19 0.002% * 0.0302% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 63 - HE22 GLN 16 18.34 +/- 2.15 0.001% * 0.0856% (0.58 0.02 0.02) = 0.000% QG2 VAL 99 - HN LYS+ 63 17.73 +/- 3.19 0.001% * 0.0258% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 63 - HE21 GLN 16 18.00 +/- 2.33 0.001% * 0.0327% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN LYS+ 63 48.86 +/-14.03 0.000% * 0.0227% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE22 GLN 16 43.11 +/-10.20 0.000% * 0.0132% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE21 GLN 16 43.18 +/-10.54 0.000% * 0.0050% (0.03 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 679 (4.36, 7.83, 119.35 ppm): 45 chemical-shift based assignments, quality = 0.283, support = 5.71, residual support = 421.8: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 34.397% * 8.4474% (0.08 8.48 708.91) = 30.087% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 15.981% * 17.6970% (0.20 6.79 708.91) = 29.285% kept HB THR 61 - HN LYS+ 63 4.52 +/- 0.39 11.288% * 20.8549% (0.60 2.71 0.70) = 24.376% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 2.265% * 29.1405% (0.57 3.98 3.84) = 6.835% kept HA TRP 51 - HE22 GLN 16 4.66 +/- 1.20 11.721% * 2.9218% (0.10 2.26 3.66) = 3.546% kept HA TRP 51 - HE21 GLN 16 4.34 +/- 1.22 15.658% * 1.6586% (0.04 3.36 3.66) = 2.689% kept HA VAL 94 - HE22 GLN 16 6.93 +/- 1.83 3.030% * 6.7936% (0.30 1.75 8.03) = 2.131% kept HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 1.166% * 8.4938% (0.22 3.04 3.84) = 1.025% kept HA LYS+ 60 - HN LYS+ 63 7.39 +/- 0.86 0.867% * 0.1136% (0.45 0.02 0.02) = 0.010% HA VAL 94 - HE21 GLN 16 6.74 +/- 1.59 2.735% * 0.0297% (0.12 0.02 8.03) = 0.008% HA ASN 57 - HN LYS+ 63 9.30 +/- 3.02 0.737% * 0.0864% (0.34 0.02 0.02) = 0.007% HA VAL 94 - HN LYS+ 63 15.19 +/- 3.14 0.028% * 0.1333% (0.52 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 63 17.36 +/- 2.77 0.006% * 0.2516% (0.99 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 63 13.84 +/- 1.65 0.016% * 0.0896% (0.35 0.02 0.02) = 0.000% HA THR 38 - HN LYS+ 63 18.26 +/- 3.50 0.008% * 0.1435% (0.56 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 63 13.49 +/- 1.67 0.020% * 0.0444% (0.17 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 63 19.76 +/- 3.99 0.009% * 0.0951% (0.37 0.02 0.02) = 0.000% HA ASN 57 - HE22 GLN 16 15.47 +/- 2.31 0.011% * 0.0503% (0.20 0.02 0.02) = 0.000% HA1 GLY 26 - HN LYS+ 63 26.79 +/- 4.88 0.002% * 0.2529% (0.99 0.02 0.02) = 0.000% HA MET 1 - HE22 GLN 16 25.35 +/- 5.37 0.003% * 0.1461% (0.57 0.02 0.02) = 0.000% HB THR 61 - HE22 GLN 16 17.39 +/- 2.31 0.004% * 0.0894% (0.35 0.02 0.02) = 0.000% HA1 GLY 26 - HE22 GLN 16 20.08 +/- 3.59 0.002% * 0.1471% (0.58 0.02 0.02) = 0.000% HA2 GLY 26 - HN LYS+ 63 26.79 +/- 4.68 0.001% * 0.2198% (0.86 0.02 0.02) = 0.000% HA LYS+ 60 - HE22 GLN 16 18.21 +/- 1.99 0.004% * 0.0661% (0.26 0.02 0.02) = 0.000% HB3 HIS+ 4 - HE22 GLN 16 20.99 +/- 3.37 0.002% * 0.1127% (0.44 0.02 0.02) = 0.000% HA2 GLY 26 - HE22 GLN 16 20.02 +/- 3.18 0.002% * 0.1279% (0.50 0.02 0.02) = 0.000% HA HIS+ 3 - HE22 GLN 16 22.34 +/- 2.70 0.001% * 0.1423% (0.56 0.02 0.02) = 0.000% HA ASN 57 - HE21 GLN 16 15.08 +/- 2.19 0.010% * 0.0192% (0.08 0.02 0.02) = 0.000% HB THR 61 - HE21 GLN 16 16.89 +/- 2.47 0.005% * 0.0342% (0.13 0.02 0.02) = 0.000% HA THR 38 - HE22 GLN 16 20.93 +/- 3.24 0.002% * 0.0835% (0.33 0.02 0.02) = 0.000% HA MET 1 - HE21 GLN 16 25.65 +/- 5.66 0.002% * 0.0559% (0.22 0.02 0.02) = 0.000% HA LYS+ 60 - HE21 GLN 16 17.75 +/- 1.79 0.004% * 0.0253% (0.10 0.02 0.02) = 0.000% HA1 GLY 26 - HE21 GLN 16 20.52 +/- 3.71 0.002% * 0.0562% (0.22 0.02 0.02) = 0.000% HA ALA 37 - HE22 GLN 16 22.30 +/- 3.44 0.002% * 0.0553% (0.22 0.02 0.02) = 0.000% HA2 GLY 26 - HE21 GLN 16 20.47 +/- 3.29 0.002% * 0.0489% (0.19 0.02 0.02) = 0.000% HA MET 1 - HN LYS+ 63 34.25 +/- 6.98 0.000% * 0.2512% (0.99 0.02 0.02) = 0.000% HB3 HIS+ 4 - HE21 GLN 16 21.52 +/- 3.49 0.002% * 0.0431% (0.17 0.02 0.02) = 0.000% HA HIS+ 3 - HE21 GLN 16 22.75 +/- 2.87 0.001% * 0.0544% (0.21 0.02 0.02) = 0.000% HA THR 38 - HE21 GLN 16 21.01 +/- 3.03 0.002% * 0.0319% (0.13 0.02 0.02) = 0.000% HA ALA 37 - HE21 GLN 16 22.39 +/- 3.61 0.002% * 0.0212% (0.08 0.02 0.02) = 0.000% HA HIS+ 3 - HN LYS+ 63 31.58 +/- 5.26 0.000% * 0.2446% (0.96 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN LYS+ 63 31.44 +/- 4.40 0.000% * 0.1937% (0.76 0.02 0.02) = 0.000% HA LYS+ 117 - HE22 GLN 16 35.07 +/- 7.00 0.000% * 0.1394% (0.55 0.02 0.02) = 0.000% HA LYS+ 117 - HN LYS+ 63 42.19 +/- 9.58 0.000% * 0.2397% (0.94 0.02 0.02) = 0.000% HA LYS+ 117 - HE21 GLN 16 35.17 +/- 7.32 0.000% * 0.0533% (0.21 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 680 (2.04, 7.83, 119.35 ppm): 48 chemical-shift based assignments, quality = 0.681, support = 5.19, residual support = 239.2: * HB VAL 62 - HN LYS+ 63 3.91 +/- 0.49 24.524% * 54.1865% (0.96 4.08 20.48) = 66.003% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 38.897% * 9.7852% (0.08 8.48 708.91) = 18.905% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 12.693% * 20.4998% (0.22 6.79 708.91) = 12.924% kept HG2 GLU- 64 - HN LYS+ 63 5.43 +/- 1.29 7.073% * 3.6579% (0.25 1.07 0.83) = 1.285% kept HB3 GLU- 75 - HE22 GLN 16 8.39 +/- 2.41 1.749% * 6.2132% (0.35 1.29 0.19) = 0.540% HG3 ARG+ 53 - HE21 GLN 16 5.47 +/- 1.44 10.457% * 0.3813% (0.03 0.92 0.02) = 0.198% HG3 ARG+ 53 - HE22 GLN 16 6.11 +/- 1.20 2.670% * 1.0267% (0.08 0.95 0.02) = 0.136% HB2 LYS+ 44 - HN LYS+ 63 11.00 +/- 2.88 0.334% * 0.1670% (0.60 0.02 0.02) = 0.003% HB3 GLU- 45 - HN LYS+ 63 10.97 +/- 3.08 0.177% * 0.2299% (0.83 0.02 0.02) = 0.002% HB2 GLU- 45 - HN LYS+ 63 10.94 +/- 2.90 0.134% * 0.2104% (0.76 0.02 0.02) = 0.001% HB3 GLU- 75 - HE21 GLN 16 8.29 +/- 2.10 0.710% * 0.0368% (0.13 0.02 0.19) = 0.001% HB3 GLU- 10 - HE22 GLN 16 13.02 +/- 2.41 0.033% * 0.1282% (0.46 0.02 0.02) = 0.000% HB VAL 62 - HE22 GLN 16 13.71 +/- 2.14 0.017% * 0.1545% (0.56 0.02 0.02) = 0.000% HB VAL 105 - HE22 GLN 16 11.91 +/- 2.43 0.100% * 0.0247% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 44 - HE22 GLN 16 15.80 +/- 3.98 0.022% * 0.0971% (0.35 0.02 0.02) = 0.000% HB3 GLU- 45 - HE22 GLN 16 14.09 +/- 2.41 0.015% * 0.1338% (0.48 0.02 0.02) = 0.000% HB VAL 62 - HE21 GLN 16 13.25 +/- 2.49 0.033% * 0.0591% (0.21 0.02 0.02) = 0.000% HB3 GLU- 10 - HE21 GLN 16 13.69 +/- 2.81 0.033% * 0.0490% (0.18 0.02 0.02) = 0.000% HB VAL 105 - HE21 GLN 16 11.86 +/- 2.69 0.158% * 0.0094% (0.03 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LYS+ 63 14.27 +/- 2.83 0.039% * 0.0373% (0.13 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 63 13.84 +/- 1.65 0.014% * 0.1038% (0.38 0.02 0.02) = 0.000% HB2 GLU- 45 - HE22 GLN 16 14.61 +/- 2.50 0.010% * 0.1224% (0.44 0.02 0.02) = 0.000% HB3 GLU- 45 - HE21 GLN 16 14.01 +/- 2.55 0.023% * 0.0511% (0.18 0.02 0.02) = 0.000% HB3 GLU- 107 - HE22 GLN 16 15.64 +/- 2.47 0.008% * 0.1515% (0.55 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 63 19.60 +/- 3.73 0.006% * 0.1655% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 44 - HE21 GLN 16 15.61 +/- 3.91 0.024% * 0.0371% (0.13 0.02 0.02) = 0.000% HB2 GLU- 45 - HE21 GLN 16 14.55 +/- 2.64 0.014% * 0.0468% (0.17 0.02 0.02) = 0.000% HB3 GLU- 107 - HE21 GLN 16 15.54 +/- 2.66 0.010% * 0.0579% (0.21 0.02 0.02) = 0.000% HG3 PRO 86 - HE22 GLN 16 20.61 +/- 2.90 0.002% * 0.1515% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 110 - HE22 GLN 16 20.83 +/- 4.17 0.002% * 0.1598% (0.58 0.02 0.02) = 0.000% HG3 PRO 86 - HN LYS+ 63 26.07 +/- 5.09 0.001% * 0.2604% (0.94 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 63 24.40 +/- 5.24 0.001% * 0.2604% (0.94 0.02 0.02) = 0.000% HB3 LYS+ 110 - HE21 GLN 16 20.93 +/- 4.52 0.002% * 0.0611% (0.22 0.02 0.02) = 0.000% HG3 PRO 86 - HE21 GLN 16 20.54 +/- 2.53 0.002% * 0.0579% (0.21 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LYS+ 63 25.19 +/- 4.30 0.000% * 0.2204% (0.80 0.02 0.02) = 0.000% HB VAL 105 - HN LYS+ 63 21.06 +/- 4.15 0.002% * 0.0425% (0.15 0.02 0.02) = 0.000% HB2 PRO 112 - HN LYS+ 63 32.96 +/- 7.37 0.001% * 0.1340% (0.48 0.02 0.02) = 0.000% HG2 GLU- 64 - HE22 GLN 16 18.50 +/- 1.74 0.002% * 0.0399% (0.14 0.02 0.02) = 0.000% HB3 PRO 112 - HE22 GLN 16 23.89 +/- 5.04 0.001% * 0.0658% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN LYS+ 63 29.72 +/- 6.24 0.000% * 0.2747% (0.99 0.02 0.02) = 0.000% HB2 PRO 112 - HE22 GLN 16 24.87 +/- 5.19 0.001% * 0.0779% (0.28 0.02 0.02) = 0.000% HB3 PRO 112 - HN LYS+ 63 32.14 +/- 7.16 0.000% * 0.1132% (0.41 0.02 0.02) = 0.000% HG2 PRO 116 - HN LYS+ 63 38.94 +/- 9.15 0.000% * 0.1033% (0.37 0.02 0.02) = 0.000% HG2 GLU- 64 - HE21 GLN 16 18.00 +/- 1.96 0.003% * 0.0153% (0.06 0.02 0.02) = 0.000% HB3 PRO 112 - HE21 GLN 16 23.91 +/- 5.43 0.001% * 0.0252% (0.09 0.02 0.02) = 0.000% HB2 PRO 112 - HE21 GLN 16 24.89 +/- 5.62 0.001% * 0.0298% (0.11 0.02 0.02) = 0.000% HG2 PRO 116 - HE22 GLN 16 31.40 +/- 6.76 0.000% * 0.0601% (0.22 0.02 0.02) = 0.000% HG2 PRO 116 - HE21 GLN 16 31.49 +/- 7.15 0.000% * 0.0230% (0.08 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 681 (1.44, 7.83, 119.35 ppm): 30 chemical-shift based assignments, quality = 0.163, support = 6.49, residual support = 101.4: HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 34.888% * 73.9597% (0.19 7.39 101.50) = 73.618% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 60.333% * 15.2715% (0.07 3.99 101.50) = 26.287% kept HB3 LYS+ 60 - HN LYS+ 63 7.98 +/- 1.08 2.138% * 1.0237% (1.00 0.02 0.02) = 0.062% HD3 LYS+ 44 - HN LYS+ 63 11.79 +/- 2.81 0.606% * 0.6209% (0.60 0.02 0.02) = 0.011% HG3 LYS+ 55 - HE22 GLN 16 11.06 +/- 1.74 0.435% * 0.5497% (0.53 0.02 0.02) = 0.007% HG3 LYS+ 55 - HN LYS+ 63 12.24 +/- 2.00 0.207% * 0.9450% (0.92 0.02 0.02) = 0.006% HG3 LYS+ 55 - HE21 GLN 16 10.66 +/- 1.41 0.361% * 0.2102% (0.20 0.02 0.02) = 0.002% HD3 LYS+ 44 - HE22 GLN 16 15.81 +/- 3.94 0.132% * 0.3612% (0.35 0.02 0.02) = 0.001% HD3 LYS+ 44 - HE21 GLN 16 15.64 +/- 4.00 0.223% * 0.1381% (0.13 0.02 0.02) = 0.001% QB ALA 42 - HN LYS+ 63 11.99 +/- 2.54 0.166% * 0.1793% (0.17 0.02 0.02) = 0.001% HG LEU 90 - HN LYS+ 63 19.74 +/- 5.11 0.025% * 1.0146% (0.99 0.02 0.02) = 0.001% HG LEU 90 - HE22 GLN 16 16.33 +/- 3.16 0.038% * 0.5902% (0.57 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 63 15.14 +/- 2.44 0.050% * 0.3443% (0.33 0.02 0.02) = 0.000% QG2 THR 38 - HN LYS+ 63 15.55 +/- 3.25 0.073% * 0.2279% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN LYS+ 63 35.10 +/- 8.65 0.010% * 0.9181% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE22 GLN 16 18.16 +/- 2.08 0.015% * 0.5955% (0.58 0.02 0.02) = 0.000% HG LEU 90 - HE21 GLN 16 16.17 +/- 2.90 0.032% * 0.2256% (0.22 0.02 0.02) = 0.000% QB ALA 37 - HN LYS+ 63 16.25 +/- 3.62 0.029% * 0.2279% (0.22 0.02 0.02) = 0.000% QB ALA 42 - HE22 GLN 16 15.39 +/- 2.06 0.046% * 0.1043% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE22 GLN 16 18.64 +/- 2.17 0.011% * 0.3612% (0.35 0.02 0.02) = 0.000% QG2 THR 38 - HE22 GLN 16 17.09 +/- 2.44 0.026% * 0.1326% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE21 GLN 16 17.77 +/- 1.94 0.015% * 0.2277% (0.22 0.02 0.02) = 0.000% QB ALA 37 - HE22 GLN 16 18.61 +/- 3.25 0.020% * 0.1326% (0.13 0.02 0.02) = 0.000% QB ALA 42 - HE21 GLN 16 15.35 +/- 2.09 0.052% * 0.0399% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE21 GLN 16 18.51 +/- 2.46 0.014% * 0.1381% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 113 - HE22 GLN 16 27.66 +/- 6.39 0.004% * 0.5340% (0.52 0.02 0.02) = 0.000% QB ALA 37 - HE21 GLN 16 18.68 +/- 3.49 0.023% * 0.0507% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN LYS+ 63 26.55 +/- 5.76 0.002% * 0.6209% (0.60 0.02 0.02) = 0.000% QG2 THR 38 - HE21 GLN 16 17.21 +/- 2.30 0.022% * 0.0507% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 113 - HE21 GLN 16 27.71 +/- 6.84 0.004% * 0.2042% (0.20 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.01 A, kept. Peak 682 (8.74, 7.83, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.723, support = 4.59, residual support = 20.5: * T HN VAL 62 - HN LYS+ 63 2.62 +/- 0.31 98.370% * 96.7393% (0.72 10.00 4.59 20.48) = 99.997% kept T HN GLU- 56 - HN LYS+ 63 9.54 +/- 1.90 0.185% * 1.1128% (0.83 10.00 0.02 0.02) = 0.002% HN ILE 101 - HE22 GLN 16 7.32 +/- 2.05 0.800% * 0.0672% (0.50 1.00 0.02 9.27) = 0.001% T HN GLU- 56 - HE22 GLN 16 12.42 +/- 1.75 0.024% * 0.6473% (0.48 10.00 0.02 0.02) = 0.000% HN ILE 101 - HE21 GLN 16 7.26 +/- 2.09 0.576% * 0.0257% (0.19 1.00 0.02 9.27) = 0.000% T HN GLU- 56 - HE21 GLN 16 11.97 +/- 1.48 0.021% * 0.2475% (0.18 10.00 0.02 0.02) = 0.000% T HN VAL 62 - HE22 GLN 16 15.20 +/- 2.09 0.008% * 0.5627% (0.42 10.00 0.02 0.02) = 0.000% T HN VAL 62 - HE21 GLN 16 14.73 +/- 2.38 0.009% * 0.2151% (0.16 10.00 0.02 0.02) = 0.000% T HN PHE 34 - HE21 GLN 16 17.03 +/- 1.48 0.002% * 0.1559% (0.12 10.00 0.02 0.02) = 0.000% HN PHE 34 - HN LYS+ 63 18.33 +/- 4.33 0.003% * 0.0701% (0.52 1.00 0.02 0.02) = 0.000% HN ILE 101 - HN LYS+ 63 20.08 +/- 3.12 0.001% * 0.1156% (0.86 1.00 0.02 0.02) = 0.000% HN PHE 34 - HE22 GLN 16 16.77 +/- 1.58 0.002% * 0.0408% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 683 (3.43, 7.83, 119.35 ppm): 24 chemical-shift based assignments, quality = 0.503, support = 6.01, residual support = 399.2: O HA VAL 62 - HN LYS+ 63 3.56 +/- 0.06 36.179% * 31.5782% (0.68 3.89 20.48) = 44.837% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 37.748% * 21.2445% (0.21 8.48 708.91) = 31.473% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 13.476% * 44.5067% (0.55 6.79 708.91) = 23.538% kept HB3 TRP 51 - HE21 GLN 16 5.75 +/- 1.50 4.282% * 0.8471% (0.03 2.38 3.66) = 0.142% HB3 TRP 51 - HE22 GLN 16 6.02 +/- 1.60 6.179% * 0.0186% (0.08 0.02 3.66) = 0.005% HB2 SER 69 - HE22 GLN 16 9.41 +/- 2.24 0.541% * 0.1347% (0.57 0.02 0.25) = 0.003% HA ILE 48 - HN LYS+ 63 9.00 +/- 2.14 0.609% * 0.0390% (0.16 0.02 0.02) = 0.001% HB2 SER 69 - HE21 GLN 16 9.35 +/- 2.04 0.396% * 0.0515% (0.22 0.02 0.25) = 0.001% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.127% * 0.0227% (0.10 0.02 0.02) = 0.000% HA ILE 48 - HE21 GLN 16 10.22 +/- 2.31 0.314% * 0.0087% (0.04 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 63 13.84 +/- 1.65 0.011% * 0.2254% (0.95 0.02 0.02) = 0.000% HA THR 39 - HN LYS+ 63 17.08 +/- 2.99 0.007% * 0.2342% (0.99 0.02 0.02) = 0.000% HB2 SER 69 - HN LYS+ 63 15.59 +/- 1.77 0.006% * 0.2316% (0.98 0.02 0.02) = 0.000% HB THR 79 - HE22 GLN 16 15.98 +/- 2.20 0.009% * 0.1326% (0.56 0.02 0.02) = 0.000% HB3 TRP 51 - HN LYS+ 63 13.15 +/- 2.43 0.035% * 0.0320% (0.13 0.02 0.02) = 0.000% HA VAL 80 - HE22 GLN 16 13.16 +/- 1.98 0.025% * 0.0306% (0.13 0.02 0.02) = 0.000% HA VAL 62 - HE22 GLN 16 14.49 +/- 2.19 0.008% * 0.0944% (0.40 0.02 0.02) = 0.000% HB THR 79 - HE21 GLN 16 15.92 +/- 2.05 0.008% * 0.0507% (0.21 0.02 0.02) = 0.000% HA VAL 62 - HE21 GLN 16 14.10 +/- 2.41 0.011% * 0.0361% (0.15 0.02 0.02) = 0.000% HA VAL 80 - HE21 GLN 16 13.02 +/- 1.86 0.026% * 0.0117% (0.05 0.02 0.02) = 0.000% HA THR 39 - HE22 GLN 16 21.10 +/- 2.71 0.001% * 0.1362% (0.57 0.02 0.02) = 0.000% HB THR 79 - HN LYS+ 63 25.46 +/- 3.64 0.000% * 0.2280% (0.96 0.02 0.02) = 0.000% HA THR 39 - HE21 GLN 16 21.08 +/- 2.69 0.001% * 0.0521% (0.22 0.02 0.02) = 0.000% HA VAL 80 - HN LYS+ 63 22.66 +/- 4.69 0.001% * 0.0526% (0.22 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 684 (8.75, 8.76, 119.28 ppm): 1 diagonal assignment: * HN PHE 34 - HN PHE 34 (0.73) kept Peak 685 (7.31, 8.76, 119.28 ppm): 8 chemical-shift based assignments, quality = 0.886, support = 4.16, residual support = 40.2: QD PHE 34 - HN PHE 34 2.81 +/- 0.69 94.951% * 64.9242% (0.90 4.16 40.23) = 97.832% kept QE PHE 34 - HN PHE 34 4.86 +/- 0.69 4.062% * 33.5986% (0.45 4.30 40.23) = 2.166% kept HZ PHE 34 - HN PHE 34 6.48 +/- 0.75 0.845% * 0.1561% (0.45 0.02 40.23) = 0.002% HN VAL 47 - HN PHE 34 11.98 +/- 3.15 0.096% * 0.3294% (0.94 0.02 0.02) = 0.001% HN ILE 48 - HN PHE 34 13.20 +/- 2.54 0.039% * 0.1695% (0.49 0.02 0.02) = 0.000% HE21 GLN 16 - HN PHE 34 17.03 +/- 1.48 0.004% * 0.3246% (0.93 0.02 0.02) = 0.000% HZ2 TRP 51 - HN PHE 34 18.47 +/- 2.93 0.003% * 0.1561% (0.45 0.02 0.02) = 0.000% HN ARG+ 84 - HN PHE 34 27.37 +/- 2.74 0.000% * 0.3414% (0.98 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 686 (4.91, 8.76, 119.28 ppm): 4 chemical-shift based assignments, quality = 0.945, support = 3.15, residual support = 12.7: * O HA ALA 33 - HN PHE 34 2.22 +/- 0.05 99.992% * 98.7160% (0.94 3.15 12.72) = 100.000% kept HA HIS+ 98 - HN PHE 34 19.71 +/- 5.37 0.004% * 0.5541% (0.83 0.02 0.02) = 0.000% HA GLN 102 - HN PHE 34 21.58 +/- 4.06 0.001% * 0.6275% (0.94 0.02 0.02) = 0.000% HA SER 69 - HN PHE 34 17.86 +/- 5.72 0.003% * 0.1024% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 687 (2.60, 8.76, 119.28 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 4.26, residual support = 40.2: * O HB2 PHE 34 - HN PHE 34 2.44 +/- 0.24 99.826% * 98.3910% (1.00 4.26 40.23) = 99.999% kept HB3 ASP- 36 - HN PHE 34 8.06 +/- 1.26 0.168% * 0.3969% (0.86 0.02 0.02) = 0.001% HE2 LYS+ 20 - HN PHE 34 15.38 +/- 2.33 0.003% * 0.1900% (0.41 0.02 0.12) = 0.000% HD3 PRO 52 - HN PHE 34 17.08 +/- 1.27 0.001% * 0.3589% (0.78 0.02 0.02) = 0.000% HA1 GLY 58 - HN PHE 34 19.53 +/- 3.54 0.001% * 0.4561% (0.99 0.02 0.02) = 0.000% HB2 ASP- 25 - HN PHE 34 18.27 +/- 2.31 0.001% * 0.2072% (0.45 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 688 (1.13, 8.76, 119.28 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 3.11, residual support = 12.8: * QB ALA 33 - HN PHE 34 3.18 +/- 0.20 95.506% * 74.8806% (1.00 3.15 12.72) = 98.537% kept HG3 LYS+ 32 - HN PHE 34 6.18 +/- 1.06 4.452% * 23.8439% (0.99 1.01 16.30) = 1.463% kept QG2 THR 96 - HN PHE 34 15.02 +/- 4.13 0.022% * 0.3646% (0.76 0.02 0.02) = 0.000% QG2 THR 61 - HN PHE 34 15.83 +/- 3.42 0.015% * 0.1062% (0.22 0.02 0.02) = 0.000% HG LEU 74 - HN PHE 34 18.23 +/- 1.09 0.003% * 0.4770% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN PHE 34 32.20 +/- 9.87 0.002% * 0.3277% (0.69 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 689 (5.01, 8.76, 119.28 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 4.05, residual support = 40.2: * O HA PHE 34 - HN PHE 34 2.93 +/- 0.01 99.994% * 99.6245% (1.00 4.05 40.23) = 100.000% kept HA ILE 68 - HN PHE 34 17.21 +/- 3.57 0.006% * 0.3755% (0.76 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 690 (3.15, 8.76, 119.28 ppm): 11 chemical-shift based assignments, quality = 0.655, support = 3.82, residual support = 35.2: O HB3 PHE 34 - HN PHE 34 3.53 +/- 0.12 81.050% * 60.4309% (0.61 4.14 40.23) = 87.396% kept * HD3 PRO 35 - HN PHE 34 4.54 +/- 0.24 18.850% * 37.4705% (1.00 1.56 0.37) = 12.603% kept HB3 HIS+ 98 - HN PHE 34 20.41 +/- 6.45 0.076% * 0.3677% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HN PHE 34 17.08 +/- 1.27 0.008% * 0.4809% (1.00 0.02 0.02) = 0.000% HD2 ARG+ 53 - HN PHE 34 19.72 +/- 3.25 0.006% * 0.4643% (0.96 0.02 0.02) = 0.000% HA1 GLY 58 - HN PHE 34 19.53 +/- 3.54 0.005% * 0.1113% (0.23 0.02 0.02) = 0.000% HE3 LYS+ 72 - HN PHE 34 23.26 +/- 4.37 0.003% * 0.1338% (0.28 0.02 0.02) = 0.000% HE3 LYS+ 108 - HN PHE 34 29.05 +/- 8.05 0.002% * 0.1485% (0.31 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN PHE 34 42.20 +/-14.52 0.001% * 0.1485% (0.31 0.02 0.02) = 0.000% HD3 ARG+ 84 - HN PHE 34 28.40 +/- 2.82 0.000% * 0.1485% (0.31 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN PHE 34 31.57 +/- 3.00 0.000% * 0.0952% (0.20 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 691 (8.98, 8.76, 119.28 ppm): 2 chemical-shift based assignments, quality = 0.657, support = 0.02, residual support = 0.02: HN LEU 17 - HN PHE 34 16.34 +/- 1.58 58.245% * 57.9866% (0.73 0.02 0.02) = 65.815% kept HN MET 97 - HN PHE 34 18.26 +/- 4.77 41.755% * 42.0134% (0.53 0.02 0.02) = 34.185% kept Distance limit 4.62 A violated in 20 structures by 9.77 A, eliminated. Peak unassigned. Peak 692 (4.73, 8.18, 119.35 ppm): 14 chemical-shift based assignments, quality = 0.251, support = 1.72, residual support = 5.04: * O HA MET 118 - HN ASN 119 2.43 +/- 0.29 99.539% * 77.8296% (0.25 1.72 5.04) = 99.994% kept HA MET 118 - HN LYS+ 120 6.33 +/- 0.50 0.459% * 0.9989% (0.28 0.02 0.02) = 0.006% HA VAL 40 - HN LYS+ 120 49.16 +/-15.26 0.001% * 0.7999% (0.22 0.02 0.02) = 0.000% HA VAL 40 - HN ASN 119 46.92 +/-14.28 0.000% * 0.7238% (0.20 0.02 0.02) = 0.000% HA HIS+ 7 - HN LYS+ 120 43.90 +/-15.37 0.000% * 2.6089% (0.73 0.02 0.02) = 0.000% HA HIS+ 5 - HN LYS+ 120 45.11 +/-16.38 0.000% * 0.8959% (0.25 0.02 0.02) = 0.000% HA HIS+ 7 - HN ASN 119 41.50 +/-14.76 0.000% * 2.3606% (0.66 0.02 0.02) = 0.000% HA PRO 31 - HN LYS+ 120 43.13 +/-13.75 0.000% * 3.4673% (0.96 0.02 0.02) = 0.000% HA PRO 31 - HN ASN 119 40.68 +/-12.75 0.000% * 3.1374% (0.87 0.02 0.02) = 0.000% HA2 GLY 30 - HN ASN 119 39.62 +/-11.94 0.000% * 2.4844% (0.69 0.02 0.02) = 0.000% HA2 GLY 30 - HN LYS+ 120 42.15 +/-12.84 0.000% * 2.7457% (0.76 0.02 0.02) = 0.000% HA HIS+ 5 - HN ASN 119 42.80 +/-15.43 0.000% * 0.8106% (0.23 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASN 119 38.85 +/- 8.07 0.000% * 0.5401% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 120 41.53 +/- 8.58 0.000% * 0.5969% (0.17 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.71, 8.18, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.477, support = 0.02, residual support = 0.02: HB2 GLN 16 - HN ASN 119 38.12 +/- 8.95 9.767% * 16.1243% (0.72 0.02 0.02) = 19.839% kept HB2 GLN 16 - HN LYS+ 120 40.81 +/- 9.48 6.474% * 17.8201% (0.80 0.02 0.02) = 14.534% kept HB VAL 99 - HN ASN 119 36.64 +/- 8.70 14.900% * 5.5988% (0.25 0.02 0.02) = 10.509% kept HD3 LYS+ 55 - HN ASN 119 37.05 +/- 8.66 13.731% * 5.5988% (0.25 0.02 0.02) = 9.685% kept HB ILE 48 - HN ASN 119 42.27 +/-10.47 6.095% * 12.2136% (0.55 0.02 0.02) = 9.377% kept HB ILE 48 - HN LYS+ 120 44.70 +/-11.31 5.008% * 13.4981% (0.61 0.02 0.02) = 8.516% kept HB VAL 99 - HN LYS+ 120 39.45 +/- 8.92 8.803% * 6.1876% (0.28 0.02 0.02) = 6.861% kept HD3 LYS+ 55 - HN LYS+ 120 39.50 +/- 9.12 8.769% * 6.1876% (0.28 0.02 0.02) = 6.835% kept HD3 PRO 52 - HN ASN 119 38.85 +/- 8.07 8.009% * 3.9815% (0.18 0.02 0.02) = 4.017% kept HB3 GLU- 50 - HN ASN 119 40.26 +/-10.16 7.662% * 3.9851% (0.18 0.02 0.02) = 3.846% kept HB3 GLU- 50 - HN LYS+ 120 42.82 +/-10.98 5.514% * 4.4042% (0.20 0.02 0.02) = 3.059% kept HD3 PRO 52 - HN LYS+ 120 41.53 +/- 8.58 5.268% * 4.4003% (0.20 0.02 0.02) = 2.920% kept Distance limit 3.98 A violated in 20 structures by 21.46 A, eliminated. Peak unassigned. Peak 694 (2.78, 8.18, 119.35 ppm): 20 chemical-shift based assignments, quality = 0.88, support = 1.94, residual support = 5.44: * HB2 ASN 119 - HN LYS+ 120 3.42 +/- 0.74 43.941% * 54.9978% (0.92 2.16 1.93) = 52.278% kept O HB2 ASN 119 - HN ASN 119 3.20 +/- 0.64 56.058% * 39.3526% (0.83 1.70 9.28) = 47.722% kept HB2 HIS+ 5 - HN LYS+ 120 45.89 +/-16.62 0.000% * 0.1094% (0.20 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN ASN 119 42.45 +/-12.36 0.000% * 0.0990% (0.18 0.02 0.02) = 0.000% HB3 ASN 57 - HN ASN 119 40.17 +/-11.31 0.000% * 0.4617% (0.83 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN LYS+ 120 44.98 +/-13.30 0.000% * 0.1094% (0.20 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 119 40.70 +/-11.00 0.000% * 0.4533% (0.82 0.02 0.02) = 0.000% HB3 ASN 57 - HN LYS+ 120 42.40 +/-12.00 0.000% * 0.5103% (0.92 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 120 43.02 +/-11.64 0.000% * 0.5009% (0.91 0.02 0.02) = 0.000% HB3 ASN 15 - HN ASN 119 38.28 +/- 9.85 0.000% * 0.4005% (0.72 0.02 0.02) = 0.000% HB3 ASN 15 - HN LYS+ 120 40.87 +/-10.43 0.000% * 0.4426% (0.80 0.02 0.02) = 0.000% HB2 HIS+ 5 - HN ASN 119 43.63 +/-15.65 0.000% * 0.0990% (0.18 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASN 119 38.85 +/- 8.07 0.000% * 0.4434% (0.80 0.02 0.02) = 0.000% HA2 GLY 58 - HN ASN 119 40.77 +/-11.35 0.000% * 0.1391% (0.25 0.02 0.02) = 0.000% HA2 GLY 58 - HN LYS+ 120 43.06 +/-12.04 0.000% * 0.1537% (0.28 0.02 0.02) = 0.000% HB3 ASN 89 - HN ASN 119 45.21 +/-10.57 0.000% * 0.3822% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 120 41.53 +/- 8.58 0.000% * 0.4900% (0.89 0.02 0.02) = 0.000% HB3 ASN 89 - HN LYS+ 120 47.67 +/-10.89 0.000% * 0.4224% (0.76 0.02 0.02) = 0.000% HB2 LEU 90 - HN ASN 119 44.14 +/- 9.48 0.000% * 0.2056% (0.37 0.02 0.02) = 0.000% HB2 LEU 90 - HN LYS+ 120 46.57 +/- 9.78 0.000% * 0.2272% (0.41 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 695 (4.65, 8.18, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.685, support = 2.2, residual support = 5.57: * O HA LYS+ 120 - HN LYS+ 120 2.79 +/- 0.21 96.129% * 69.8511% (0.69 2.22 5.63) = 98.488% kept HA LYS+ 120 - HN ASN 119 4.91 +/- 0.39 3.870% * 26.6409% (0.62 0.94 1.93) = 1.512% kept HA ASP- 36 - HN ASN 119 46.80 +/-14.98 0.000% * 0.5366% (0.58 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASN 119 40.01 +/-10.64 0.000% * 0.8005% (0.87 0.02 0.02) = 0.000% HA LYS+ 20 - HN LYS+ 120 42.61 +/-11.48 0.000% * 0.8847% (0.96 0.02 0.02) = 0.000% HA ASP- 36 - HN LYS+ 120 49.18 +/-15.92 0.000% * 0.5930% (0.65 0.02 0.02) = 0.000% HA TYR 83 - HN ASN 119 39.36 +/- 8.82 0.000% * 0.1642% (0.18 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASN 119 38.85 +/- 8.07 0.000% * 0.1651% (0.18 0.02 0.02) = 0.000% HA TYR 83 - HN LYS+ 120 41.97 +/- 9.03 0.000% * 0.1814% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 120 41.53 +/- 8.58 0.000% * 0.1825% (0.20 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 696 (8.18, 8.18, 119.35 ppm): 2 diagonal assignments: * HN LYS+ 120 - HN LYS+ 120 (0.98) kept HN ASN 119 - HN ASN 119 (0.62) kept Peak 697 (1.88, 8.18, 119.35 ppm): 22 chemical-shift based assignments, quality = 0.659, support = 2.14, residual support = 5.21: * HG3 LYS+ 120 - HN LYS+ 120 4.37 +/- 0.83 27.251% * 52.9771% (1.00 1.79 5.63) = 50.973% kept HB3 MET 118 - HN ASN 119 3.55 +/- 0.56 64.225% * 19.8185% (0.25 2.66 5.04) = 44.942% kept HG3 LYS+ 120 - HN ASN 119 6.18 +/- 0.87 5.173% * 22.2569% (0.90 0.83 1.93) = 4.066% kept HB3 MET 118 - HN LYS+ 120 6.20 +/- 0.81 3.270% * 0.1645% (0.28 0.02 0.02) = 0.019% HB3 CYS 123 - HN LYS+ 120 12.16 +/- 1.01 0.057% * 0.2880% (0.49 0.02 0.02) = 0.001% HB3 CYS 123 - HN ASN 119 14.96 +/- 1.26 0.015% * 0.2606% (0.44 0.02 0.02) = 0.000% HB2 GLU- 10 - HN LYS+ 120 42.09 +/-13.86 0.003% * 0.5597% (0.94 0.02 0.02) = 0.000% HB2 GLU- 10 - HN ASN 119 39.51 +/-13.35 0.003% * 0.5064% (0.85 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN ASN 119 39.92 +/- 9.99 0.000% * 0.5306% (0.90 0.02 0.02) = 0.000% HB3 GLN 16 - HN ASN 119 38.04 +/- 9.06 0.000% * 0.4472% (0.75 0.02 0.02) = 0.000% HB3 GLN 102 - HN ASN 119 34.09 +/- 7.49 0.001% * 0.0826% (0.14 0.02 0.02) = 0.000% HB3 GLN 16 - HN LYS+ 120 40.72 +/- 9.55 0.000% * 0.4942% (0.83 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN LYS+ 120 42.57 +/-10.07 0.000% * 0.5864% (0.99 0.02 0.02) = 0.000% HB3 GLN 102 - HN LYS+ 120 36.85 +/- 7.88 0.000% * 0.0913% (0.15 0.02 0.02) = 0.000% HB2 PRO 104 - HN ASN 119 35.39 +/- 5.79 0.000% * 0.1059% (0.18 0.02 0.02) = 0.000% HB2 PRO 104 - HN LYS+ 120 38.16 +/- 6.08 0.000% * 0.1171% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASN 119 38.85 +/- 8.07 0.000% * 0.1512% (0.26 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 120 41.53 +/- 8.58 0.000% * 0.1672% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN ASN 119 38.32 +/- 6.64 0.000% * 0.0938% (0.16 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ASN 119 38.56 +/- 9.63 0.000% * 0.0938% (0.16 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LYS+ 120 41.06 +/-10.12 0.000% * 0.1036% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN LYS+ 120 41.16 +/- 6.89 0.000% * 0.1036% (0.17 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 698 (2.25, 8.18, 119.35 ppm): 20 chemical-shift based assignments, quality = 0.279, support = 2.14, residual support = 4.98: * HG3 MET 118 - HN ASN 119 3.58 +/- 0.49 96.842% * 59.4080% (0.28 2.15 5.04) = 98.843% kept HG3 MET 118 - HN LYS+ 120 6.88 +/- 0.95 3.149% * 21.3778% (0.31 0.70 0.02) = 1.156% kept HG3 GLU- 10 - HN LYS+ 120 42.16 +/-13.94 0.001% * 1.7717% (0.90 0.02 0.02) = 0.000% HG3 GLU- 10 - HN ASN 119 39.54 +/-13.44 0.001% * 1.6031% (0.81 0.02 0.02) = 0.000% HB VAL 80 - HN ASN 119 37.19 +/- 8.55 0.001% * 1.7251% (0.87 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 120 43.02 +/-11.64 0.001% * 0.8109% (0.41 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 119 40.70 +/-11.00 0.001% * 0.7338% (0.37 0.02 0.02) = 0.000% HB VAL 80 - HN LYS+ 120 40.05 +/- 8.57 0.000% * 1.9065% (0.96 0.02 0.02) = 0.000% HG2 GLU- 56 - HN ASN 119 39.91 +/- 9.53 0.000% * 1.6501% (0.83 0.02 0.02) = 0.000% HG2 GLU- 56 - HN LYS+ 120 42.30 +/-10.14 0.000% * 1.8236% (0.92 0.02 0.02) = 0.000% HG3 GLU- 75 - HN ASN 119 37.36 +/- 7.57 0.000% * 1.1563% (0.58 0.02 0.02) = 0.000% HG3 GLU- 107 - HN ASN 119 29.43 +/- 4.96 0.001% * 0.3130% (0.16 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASN 119 38.97 +/- 8.44 0.000% * 0.7349% (0.37 0.02 0.02) = 0.000% HG3 GLU- 75 - HN LYS+ 120 40.21 +/- 7.82 0.000% * 1.2780% (0.65 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASN 119 38.85 +/- 8.07 0.000% * 0.9351% (0.47 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 120 41.57 +/- 8.96 0.000% * 0.8121% (0.41 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 120 41.53 +/- 8.58 0.000% * 1.0335% (0.52 0.02 0.02) = 0.000% HG3 GLU- 107 - HN LYS+ 120 32.58 +/- 4.69 0.000% * 0.3460% (0.17 0.02 0.02) = 0.000% HB2 GLU- 50 - HN ASN 119 40.77 +/-10.67 0.000% * 0.2758% (0.14 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 120 43.33 +/-11.48 0.000% * 0.3048% (0.15 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 699 (2.08, 8.18, 119.35 ppm): 26 chemical-shift based assignments, quality = 0.997, support = 1.56, residual support = 5.54: * O HB3 LYS+ 120 - HN LYS+ 120 3.23 +/- 0.30 95.722% * 59.2675% (1.00 1.57 5.63) = 97.664% kept HB3 LYS+ 120 - HN ASN 119 5.85 +/- 0.69 4.259% * 31.8599% (0.90 0.94 1.93) = 2.336% kept HB VAL 125 - HN LYS+ 120 17.52 +/- 1.20 0.005% * 0.4872% (0.65 0.02 0.02) = 0.000% HB VAL 125 - HN ASN 119 20.40 +/- 1.55 0.002% * 0.4408% (0.58 0.02 0.02) = 0.000% HB2 LEU 43 - HN LYS+ 120 47.90 +/-13.69 0.001% * 0.5173% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ASN 119 24.33 +/- 2.84 0.001% * 0.5456% (0.72 0.02 0.02) = 0.000% HB2 LEU 43 - HN ASN 119 45.62 +/-12.77 0.001% * 0.4681% (0.62 0.02 0.02) = 0.000% HB VAL 65 - HN LYS+ 120 48.19 +/-12.12 0.001% * 0.2324% (0.31 0.02 0.02) = 0.000% HB VAL 65 - HN ASN 119 45.79 +/-11.45 0.001% * 0.2103% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ASN 119 25.47 +/- 2.50 0.001% * 0.4948% (0.66 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN LYS+ 120 27.40 +/- 3.10 0.000% * 0.6030% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN LYS+ 120 28.57 +/- 2.60 0.000% * 0.5468% (0.73 0.02 0.02) = 0.000% HB3 GLU- 10 - HN ASN 119 39.31 +/-12.88 0.001% * 0.1051% (0.14 0.02 0.02) = 0.000% HB3 GLU- 10 - HN LYS+ 120 41.92 +/-13.37 0.001% * 0.1162% (0.15 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN ASN 119 37.53 +/- 8.90 0.000% * 0.5692% (0.75 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASN 119 37.51 +/- 7.38 0.000% * 0.6452% (0.86 0.02 0.02) = 0.000% HB2 GLU- 45 - HN LYS+ 120 46.97 +/-13.51 0.001% * 0.1319% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LYS+ 120 40.21 +/- 9.16 0.000% * 0.6290% (0.83 0.02 0.02) = 0.000% HB2 GLU- 45 - HN ASN 119 44.62 +/-12.58 0.001% * 0.1193% (0.16 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 120 40.33 +/- 7.76 0.000% * 0.7131% (0.95 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 119 40.70 +/-11.00 0.001% * 0.1094% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 120 43.02 +/-11.64 0.001% * 0.1209% (0.16 0.02 0.02) = 0.000% HB VAL 87 - HN ASN 119 45.61 +/-12.99 0.000% * 0.2324% (0.31 0.02 0.02) = 0.000% HB VAL 87 - HN LYS+ 120 48.00 +/-13.30 0.000% * 0.2569% (0.34 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASN 119 38.85 +/- 8.07 0.000% * 0.2744% (0.36 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 120 41.53 +/- 8.58 0.000% * 0.3032% (0.40 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 700 (4.12, 8.26, 118.98 ppm): 20 chemical-shift based assignments, quality = 0.676, support = 3.57, residual support = 27.4: O HA VAL 105 - HN THR 106 2.27 +/- 0.08 64.052% * 49.7547% (0.58 4.06 27.25) = 65.133% kept * O HB THR 106 - HN THR 106 2.54 +/- 0.28 35.834% * 47.6086% (0.85 2.67 27.55) = 34.867% kept HB THR 106 - HN LYS+ 81 15.72 +/- 4.77 0.046% * 0.1615% (0.38 0.02 0.02) = 0.000% HA LYS+ 44 - HN THR 106 21.67 +/- 4.98 0.019% * 0.2108% (0.50 0.02 0.02) = 0.000% HA ARG+ 53 - HN THR 106 12.62 +/- 3.14 0.005% * 0.3501% (0.83 0.02 0.02) = 0.000% HA VAL 105 - HN LYS+ 81 14.82 +/- 4.19 0.017% * 0.1109% (0.26 0.02 0.02) = 0.000% HD2 PRO 59 - HN THR 106 18.62 +/- 4.70 0.006% * 0.2167% (0.51 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 0.003% * 0.1843% (0.44 0.02 0.02) = 0.000% HB2 SER 88 - HN THR 106 23.22 +/- 6.32 0.007% * 0.0795% (0.19 0.02 0.02) = 0.000% HA2 GLY 71 - HN THR 106 15.03 +/- 3.78 0.002% * 0.1468% (0.35 0.02 0.02) = 0.000% HA ALA 70 - HN THR 106 15.66 +/- 4.09 0.002% * 0.1102% (0.26 0.02 0.02) = 0.000% HA ARG+ 53 - HN LYS+ 81 16.33 +/- 3.16 0.002% * 0.1583% (0.38 0.02 0.02) = 0.000% HA THR 46 - HN THR 106 20.10 +/- 5.25 0.001% * 0.3297% (0.78 0.02 0.02) = 0.000% HA2 GLY 71 - HN LYS+ 81 16.51 +/- 3.27 0.001% * 0.0664% (0.16 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 0.001% * 0.0833% (0.20 0.02 0.02) = 0.000% HB2 SER 88 - HN LYS+ 81 14.53 +/- 1.92 0.002% * 0.0360% (0.09 0.02 0.02) = 0.000% HD2 PRO 59 - HN LYS+ 81 23.07 +/- 3.99 0.000% * 0.0980% (0.23 0.02 0.02) = 0.000% HA ALA 70 - HN LYS+ 81 17.64 +/- 3.12 0.000% * 0.0498% (0.12 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 81 24.07 +/- 3.54 0.000% * 0.1491% (0.35 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 81 25.19 +/- 4.40 0.000% * 0.0953% (0.23 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 701 (8.26, 8.26, 118.98 ppm): 2 diagonal assignments: * HN THR 106 - HN THR 106 (0.74) kept HN LYS+ 81 - HN LYS+ 81 (0.12) kept Peak 702 (4.77, 8.26, 118.98 ppm): 18 chemical-shift based assignments, quality = 0.39, support = 0.0195, residual support = 0.0195: HA ASN 15 - HN THR 106 15.98 +/- 4.60 21.123% * 9.5233% (0.51 0.02 0.02) = 41.298% kept HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 31.498% * 2.3744% (0.13 0.02 0.02) = 15.354% kept HA VAL 40 - HN THR 106 26.25 +/- 6.39 5.306% * 10.1572% (0.55 0.02 0.02) = 11.064% kept HA HIS+ 5 - HN THR 106 25.07 +/- 8.03 3.724% * 9.5233% (0.51 0.02 0.02) = 7.281% kept HA ASN 15 - HN LYS+ 81 17.93 +/- 3.55 6.438% * 4.3059% (0.23 0.02 0.02) = 5.691% kept HA LYS+ 113 - HN THR 106 18.66 +/- 3.15 3.818% * 5.3558% (0.29 0.02 0.02) = 4.198% kept HA HIS+ 7 - HN THR 106 22.84 +/- 7.14 4.415% * 2.7498% (0.15 0.02 0.02) = 2.492% kept HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 10.675% * 1.0736% (0.06 0.02 0.02) = 2.353% kept HA PRO 116 - HN THR 106 25.32 +/- 4.54 0.950% * 8.8893% (0.48 0.02 0.02) = 1.734% kept HA MET 118 - HN THR 106 30.27 +/- 5.55 0.927% * 8.8893% (0.48 0.02 0.02) = 1.691% kept HA ASP- 115 - HN THR 106 24.28 +/- 3.10 0.644% * 11.4014% (0.62 0.02 0.02) = 1.508% kept HA HIS+ 7 - HN LYS+ 81 25.26 +/- 6.86 5.441% * 1.2433% (0.07 0.02 0.02) = 1.389% kept HA HIS+ 5 - HN LYS+ 81 27.25 +/- 8.22 1.370% * 4.3059% (0.23 0.02 0.02) = 1.211% kept HA PRO 116 - HN LYS+ 81 31.41 +/- 7.66 0.846% * 4.0192% (0.22 0.02 0.02) = 0.698% HA MET 118 - HN LYS+ 81 35.78 +/- 8.87 0.810% * 4.0192% (0.22 0.02 0.02) = 0.668% HA LYS+ 113 - HN LYS+ 81 26.00 +/- 6.21 1.302% * 2.4216% (0.13 0.02 0.02) = 0.647% HA ASP- 115 - HN LYS+ 81 30.63 +/- 6.62 0.434% * 5.1550% (0.28 0.02 0.02) = 0.460% HA VAL 40 - HN LYS+ 81 30.21 +/- 4.52 0.279% * 4.5925% (0.25 0.02 0.02) = 0.263% Distance limit 4.77 A violated in 20 structures by 4.77 A, eliminated. Peak unassigned. Peak 703 (4.28, 8.26, 118.98 ppm): 32 chemical-shift based assignments, quality = 0.802, support = 4.25, residual support = 27.5: * O HA THR 106 - HN THR 106 2.91 +/- 0.04 96.352% * 88.3233% (0.80 4.25 27.55) = 99.926% kept HA ARG+ 84 - HN LYS+ 81 6.51 +/- 0.62 0.972% * 5.9608% (0.31 0.75 4.22) = 0.068% HA PRO 104 - HN THR 106 5.93 +/- 0.43 1.480% * 0.1498% (0.29 0.02 0.16) = 0.003% HD3 PRO 59 - HN THR 106 17.99 +/- 4.94 0.177% * 0.3937% (0.76 0.02 0.02) = 0.001% HA SER 85 - HN LYS+ 81 9.13 +/- 1.18 0.229% * 0.1780% (0.34 0.02 0.02) = 0.000% HA PRO 52 - HN THR 106 13.56 +/- 3.08 0.099% * 0.3937% (0.76 0.02 0.02) = 0.000% HA VAL 73 - HN THR 106 11.81 +/- 3.02 0.065% * 0.3018% (0.58 0.02 0.02) = 0.000% HA GLU- 75 - HN THR 106 11.66 +/- 3.07 0.073% * 0.2137% (0.41 0.02 0.02) = 0.000% HA LEU 90 - HN THR 106 19.97 +/- 5.72 0.042% * 0.3516% (0.68 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 81 9.20 +/- 1.16 0.132% * 0.0966% (0.19 0.02 0.02) = 0.000% HA GLU- 18 - HN THR 106 14.72 +/- 4.48 0.060% * 0.1498% (0.29 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 81 15.62 +/- 4.05 0.034% * 0.1878% (0.36 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 106 15.71 +/- 4.90 0.048% * 0.1221% (0.24 0.02 0.02) = 0.000% HA LEU 90 - HN LYS+ 81 14.41 +/- 3.36 0.029% * 0.1590% (0.31 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 81 14.82 +/- 3.88 0.025% * 0.1832% (0.35 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 81 12.46 +/- 1.99 0.034% * 0.1365% (0.26 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 0.023% * 0.1765% (0.34 0.02 0.02) = 0.000% HA VAL 65 - HN THR 106 20.67 +/- 4.86 0.010% * 0.3667% (0.71 0.02 0.02) = 0.000% HA ARG+ 84 - HN THR 106 17.31 +/- 4.92 0.010% * 0.3516% (0.68 0.02 0.02) = 0.000% HA SER 85 - HN THR 106 19.29 +/- 5.16 0.009% * 0.3937% (0.76 0.02 0.02) = 0.000% HA ALA 91 - HN THR 106 19.08 +/- 4.34 0.007% * 0.4053% (0.78 0.02 0.02) = 0.000% HA PRO 104 - HN LYS+ 81 15.14 +/- 3.32 0.033% * 0.0677% (0.13 0.02 0.02) = 0.000% HA ILE 29 - HN THR 106 20.73 +/- 7.14 0.036% * 0.0594% (0.11 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 81 17.26 +/- 2.00 0.003% * 0.1780% (0.34 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 81 22.80 +/- 4.67 0.003% * 0.1658% (0.32 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 0.005% * 0.0798% (0.15 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 81 22.57 +/- 4.21 0.002% * 0.1780% (0.34 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 81 18.64 +/- 2.30 0.002% * 0.0677% (0.13 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 81 20.90 +/- 3.74 0.002% * 0.0552% (0.11 0.02 0.02) = 0.000% HA2 GLY 114 - HN THR 106 21.63 +/- 3.64 0.001% * 0.0869% (0.17 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 81 28.33 +/- 6.58 0.000% * 0.0393% (0.08 0.02 0.02) = 0.000% HA ILE 29 - HN LYS+ 81 25.81 +/- 4.09 0.000% * 0.0269% (0.05 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 704 (4.49, 8.26, 118.98 ppm): 26 chemical-shift based assignments, quality = 0.404, support = 0.896, residual support = 1.9: HA ASN 76 - HN LYS+ 81 5.96 +/- 1.65 41.947% * 42.5282% (0.38 1.00 2.28) = 82.897% kept HA SER 77 - HN THR 106 9.70 +/- 5.21 27.385% * 5.7885% (0.65 0.08 0.02) = 7.366% kept HA SER 77 - HN LYS+ 81 8.67 +/- 1.20 4.154% * 30.9809% (0.29 0.94 0.02) = 5.981% kept HA ASN 76 - HN THR 106 11.58 +/- 4.47 8.192% * 8.3397% (0.83 0.09 0.02) = 3.175% kept HA ALA 103 - HN THR 106 7.81 +/- 0.89 5.361% * 0.9314% (0.41 0.02 0.02) = 0.232% HA LYS+ 55 - HN THR 106 14.24 +/- 4.35 5.585% * 0.7182% (0.32 0.02 0.02) = 0.186% HA VAL 73 - HN THR 106 11.81 +/- 3.02 0.964% * 0.9605% (0.43 0.02 0.02) = 0.043% HA PRO 86 - HN LYS+ 81 10.40 +/- 1.64 2.480% * 0.3247% (0.14 0.02 0.02) = 0.037% HA ILE 100 - HN THR 106 11.74 +/- 2.34 0.711% * 0.5906% (0.26 0.02 0.02) = 0.020% HA ILE 101 - HN THR 106 11.27 +/- 1.34 0.606% * 0.5320% (0.24 0.02 0.02) = 0.015% HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 0.414% * 0.5312% (0.24 0.02 0.02) = 0.010% HA GLU- 50 - HN THR 106 15.75 +/- 4.03 0.738% * 0.2953% (0.13 0.02 0.02) = 0.010% HA VAL 73 - HN LYS+ 81 12.46 +/- 1.99 0.484% * 0.4343% (0.19 0.02 0.02) = 0.010% HB THR 46 - HN THR 106 21.22 +/- 5.59 0.123% * 0.7182% (0.32 0.02 0.02) = 0.004% HA ALA 103 - HN LYS+ 81 16.21 +/- 3.34 0.177% * 0.4211% (0.19 0.02 0.02) = 0.003% HA LYS+ 32 - HN THR 106 22.27 +/- 6.29 0.064% * 0.8579% (0.38 0.02 0.02) = 0.003% HA LYS+ 55 - HN LYS+ 81 18.99 +/- 3.91 0.148% * 0.3247% (0.14 0.02 0.02) = 0.002% HA ILE 100 - HN LYS+ 81 15.92 +/- 3.34 0.148% * 0.2670% (0.12 0.02 0.02) = 0.002% HA PRO 86 - HN THR 106 21.88 +/- 4.97 0.041% * 0.7182% (0.32 0.02 0.02) = 0.001% HA ILE 101 - HN LYS+ 81 16.49 +/- 2.87 0.108% * 0.2406% (0.11 0.02 0.02) = 0.001% HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 0.084% * 0.2402% (0.11 0.02 0.02) = 0.001% HA GLU- 50 - HN LYS+ 81 18.77 +/- 3.44 0.075% * 0.1335% (0.06 0.02 0.02) = 0.000% HB THR 46 - HN LYS+ 81 25.14 +/- 3.61 0.006% * 0.3247% (0.14 0.02 0.02) = 0.000% HA LYS+ 32 - HN LYS+ 81 27.17 +/- 3.33 0.003% * 0.3879% (0.17 0.02 0.02) = 0.000% HA CYS 123 - HN THR 106 42.37 +/- 7.81 0.001% * 1.6599% (0.74 0.02 0.02) = 0.000% HA CYS 123 - HN LYS+ 81 47.09 +/-11.00 0.001% * 0.7505% (0.33 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 1 structures by 0.11 A, kept. Peak 705 (0.91, 8.26, 118.98 ppm): 36 chemical-shift based assignments, quality = 0.631, support = 4.7, residual support = 24.5: * QG2 VAL 105 - HN THR 106 2.71 +/- 0.60 44.128% * 67.0937% (0.76 4.73 27.25) = 76.944% kept QG1 VAL 80 - HN LYS+ 81 2.79 +/- 0.80 45.417% * 17.5455% (0.20 4.67 14.13) = 20.709% kept QG1 VAL 105 - HN THR 106 3.86 +/- 0.42 8.281% * 10.8613% (0.15 3.92 27.25) = 2.337% kept QG1 VAL 80 - HN THR 106 13.15 +/- 4.17 0.924% * 0.1663% (0.45 0.02 0.02) = 0.004% QG2 VAL 73 - HN THR 106 9.07 +/- 3.17 0.512% * 0.2171% (0.58 0.02 0.02) = 0.003% HG2 LYS+ 78 - HN LYS+ 81 7.01 +/- 1.10 0.251% * 0.1416% (0.38 0.02 0.02) = 0.001% QG2 VAL 73 - HN LYS+ 81 9.72 +/- 2.18 0.168% * 0.0982% (0.26 0.02 0.02) = 0.000% HG13 ILE 68 - HN THR 106 14.04 +/- 2.96 0.042% * 0.3132% (0.84 0.02 0.02) = 0.000% QD1 ILE 100 - HN THR 106 10.00 +/- 2.52 0.048% * 0.1391% (0.37 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN THR 106 12.40 +/- 5.60 0.021% * 0.3132% (0.84 0.02 0.02) = 0.000% QD1 LEU 17 - HN THR 106 9.88 +/- 2.34 0.071% * 0.0625% (0.17 0.02 0.02) = 0.000% QG1 VAL 47 - HN THR 106 16.71 +/- 3.56 0.008% * 0.2917% (0.78 0.02 0.02) = 0.000% QG2 VAL 87 - HN THR 106 20.96 +/- 4.88 0.007% * 0.3098% (0.83 0.02 0.02) = 0.000% QD1 LEU 67 - HN THR 106 16.09 +/- 3.42 0.007% * 0.3050% (0.82 0.02 0.02) = 0.000% HG LEU 74 - HN THR 106 12.07 +/- 1.59 0.010% * 0.1835% (0.49 0.02 0.02) = 0.000% QG2 VAL 105 - HN LYS+ 81 12.44 +/- 3.82 0.013% * 0.1281% (0.34 0.02 0.02) = 0.000% QG2 VAL 99 - HN LYS+ 81 15.00 +/- 3.56 0.013% * 0.0924% (0.25 0.02 0.02) = 0.000% QG2 VAL 87 - HN LYS+ 81 12.48 +/- 1.58 0.006% * 0.1401% (0.38 0.02 0.02) = 0.000% QG1 VAL 105 - HN LYS+ 81 12.33 +/- 3.47 0.031% * 0.0250% (0.07 0.02 0.02) = 0.000% QD1 ILE 100 - HN LYS+ 81 14.75 +/- 3.55 0.009% * 0.0629% (0.17 0.02 0.02) = 0.000% QG2 VAL 99 - HN THR 106 13.93 +/- 1.67 0.003% * 0.2044% (0.55 0.02 0.02) = 0.000% QG1 VAL 40 - HN THR 106 23.01 +/- 5.00 0.008% * 0.0625% (0.17 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 81 13.33 +/- 1.31 0.004% * 0.0830% (0.22 0.02 0.02) = 0.000% QD1 LEU 17 - HN LYS+ 81 11.58 +/- 1.28 0.010% * 0.0283% (0.08 0.02 0.02) = 0.000% QG2 VAL 47 - HN THR 106 16.99 +/- 3.47 0.003% * 0.0704% (0.19 0.02 0.02) = 0.000% HG13 ILE 68 - HN LYS+ 81 16.10 +/- 2.47 0.001% * 0.1416% (0.38 0.02 0.02) = 0.000% QD1 LEU 67 - HN LYS+ 81 17.91 +/- 2.26 0.001% * 0.1379% (0.37 0.02 0.02) = 0.000% QG1 VAL 47 - HN LYS+ 81 19.84 +/- 3.40 0.000% * 0.1319% (0.35 0.02 0.02) = 0.000% QG2 VAL 47 - HN LYS+ 81 19.84 +/- 3.40 0.001% * 0.0318% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN THR 106 37.04 +/- 7.29 0.000% * 0.2171% (0.58 0.02 0.02) = 0.000% QG1 VAL 122 - HN THR 106 34.21 +/- 6.75 0.000% * 0.1186% (0.32 0.02 0.02) = 0.000% QG1 VAL 122 - HN LYS+ 81 38.20 +/- 9.10 0.000% * 0.0536% (0.14 0.02 0.02) = 0.000% QG2 VAL 125 - HN THR 106 39.49 +/- 8.45 0.000% * 0.0704% (0.19 0.02 0.02) = 0.000% QG2 VAL 125 - HN LYS+ 81 43.27 +/-10.60 0.000% * 0.0318% (0.09 0.02 0.02) = 0.000% QG1 VAL 40 - HN LYS+ 81 26.03 +/- 4.31 0.000% * 0.0283% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN LYS+ 81 42.10 +/- 9.56 0.000% * 0.0982% (0.26 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 706 (2.00, 8.26, 118.98 ppm): 26 chemical-shift based assignments, quality = 0.7, support = 4.67, residual support = 26.9: * HB VAL 105 - HN THR 106 4.20 +/- 0.28 83.539% * 74.3246% (0.71 4.73 27.25) = 98.729% kept HG3 PRO 104 - HN THR 106 7.37 +/- 0.85 4.133% * 10.1855% (0.19 2.43 0.16) = 0.669% HB2 LYS+ 108 - HN THR 106 7.85 +/- 0.90 2.928% * 12.4800% (0.58 0.97 0.97) = 0.581% HG2 PRO 86 - HN LYS+ 81 10.75 +/- 2.67 5.428% * 0.1570% (0.35 0.02 0.02) = 0.014% HB2 LYS+ 44 - HN THR 106 22.76 +/- 5.37 1.714% * 0.1161% (0.26 0.02 0.02) = 0.003% HB3 GLU- 75 - HN THR 106 11.57 +/- 3.18 0.418% * 0.0934% (0.21 0.02 0.02) = 0.001% HB3 GLU- 75 - HN LYS+ 81 10.07 +/- 1.59 0.814% * 0.0422% (0.10 0.02 0.02) = 0.001% HB VAL 105 - HN LYS+ 81 14.47 +/- 4.13 0.199% * 0.1421% (0.32 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN THR 106 17.05 +/- 3.95 0.082% * 0.3264% (0.74 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 0.182% * 0.1328% (0.30 0.02 0.02) = 0.000% HG2 PRO 86 - HN THR 106 21.44 +/- 4.99 0.059% * 0.3473% (0.78 0.02 0.02) = 0.000% HB3 PRO 112 - HN THR 106 16.41 +/- 2.76 0.050% * 0.1831% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN LYS+ 81 18.06 +/- 4.93 0.057% * 0.1169% (0.26 0.02 0.02) = 0.000% HG3 PRO 104 - HN LYS+ 81 13.48 +/- 2.61 0.171% * 0.0379% (0.09 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN LYS+ 81 17.92 +/- 4.26 0.040% * 0.1476% (0.33 0.02 0.02) = 0.000% HB2 PRO 112 - HN THR 106 17.42 +/- 2.85 0.031% * 0.1547% (0.35 0.02 0.02) = 0.000% HB3 GLU- 45 - HN THR 106 21.30 +/- 5.92 0.057% * 0.0581% (0.13 0.02 0.02) = 0.000% HG2 GLU- 64 - HN THR 106 23.38 +/- 4.96 0.013% * 0.2585% (0.58 0.02 0.02) = 0.000% HG2 PRO 116 - HN THR 106 24.52 +/- 4.11 0.014% * 0.1980% (0.45 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 0.040% * 0.0601% (0.14 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 81 26.09 +/- 5.09 0.012% * 0.1169% (0.26 0.02 0.02) = 0.000% HB3 PRO 112 - HN LYS+ 81 23.80 +/- 5.45 0.007% * 0.0828% (0.19 0.02 0.02) = 0.000% HB2 PRO 112 - HN LYS+ 81 24.65 +/- 5.60 0.006% * 0.0699% (0.16 0.02 0.02) = 0.000% HG2 PRO 116 - HN LYS+ 81 30.67 +/- 7.26 0.003% * 0.0895% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 81 26.29 +/- 5.09 0.002% * 0.0525% (0.12 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 81 25.39 +/- 3.57 0.002% * 0.0262% (0.06 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 707 (1.67, 8.26, 118.98 ppm): 24 chemical-shift based assignments, quality = 0.186, support = 1.48, residual support = 4.21: HG3 ARG+ 84 - HN LYS+ 81 3.72 +/- 0.18 95.330% * 58.7018% (0.19 1.48 4.22) = 99.765% kept HD3 LYS+ 66 - HN THR 106 15.15 +/- 4.57 1.634% * 2.8876% (0.68 0.02 0.02) = 0.084% HD3 LYS+ 55 - HN THR 106 12.83 +/- 4.87 0.886% * 3.1281% (0.74 0.02 0.02) = 0.049% HB3 GLU- 18 - HN THR 106 15.09 +/- 4.72 0.640% * 3.6062% (0.85 0.02 0.02) = 0.041% HB2 GLU- 18 - HN THR 106 14.39 +/- 4.41 0.353% * 3.5982% (0.85 0.02 0.02) = 0.023% HG2 LYS+ 66 - HN THR 106 15.84 +/- 4.10 0.254% * 3.3289% (0.78 0.02 0.02) = 0.015% HG3 ARG+ 84 - HN THR 106 16.53 +/- 4.74 0.237% * 1.7553% (0.41 0.02 0.02) = 0.007% HB2 HIS+ 8 - HN THR 106 22.04 +/- 8.09 0.214% * 1.7553% (0.41 0.02 0.02) = 0.007% HB VAL 99 - HN THR 106 15.49 +/- 2.02 0.026% * 3.1281% (0.74 0.02 0.02) = 0.001% HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 0.092% * 0.6640% (0.16 0.02 0.02) = 0.001% HB VAL 99 - HN LYS+ 81 17.69 +/- 3.63 0.042% * 1.4143% (0.33 0.02 0.02) = 0.001% HB3 ARG+ 22 - HN THR 106 21.42 +/- 7.38 0.071% * 0.8029% (0.19 0.02 0.02) = 0.001% HD3 LYS+ 55 - HN LYS+ 81 18.14 +/- 4.23 0.034% * 1.4143% (0.33 0.02 0.02) = 0.001% HD3 LYS+ 66 - HN LYS+ 81 18.24 +/- 4.02 0.035% * 1.3056% (0.31 0.02 0.02) = 0.001% HB3 MET 97 - HN LYS+ 81 17.36 +/- 4.79 0.066% * 0.4533% (0.11 0.02 0.02) = 0.001% HG2 LYS+ 66 - HN LYS+ 81 18.52 +/- 3.29 0.017% * 1.5051% (0.35 0.02 0.02) = 0.000% HB2 GLU- 18 - HN LYS+ 81 17.98 +/- 2.62 0.013% * 1.6269% (0.38 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 81 18.85 +/- 2.66 0.009% * 1.6305% (0.38 0.02 0.02) = 0.000% HB3 MET 97 - HN THR 106 18.18 +/- 2.24 0.010% * 1.0027% (0.24 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 0.025% * 0.3002% (0.07 0.02 0.02) = 0.000% HB2 HIS+ 8 - HN LYS+ 81 24.24 +/- 6.41 0.009% * 0.7936% (0.19 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN LYS+ 81 26.32 +/- 4.51 0.002% * 0.3630% (0.09 0.02 0.02) = 0.000% HB3 MET 126 - HN THR 106 50.95 +/- 9.24 0.000% * 3.3289% (0.78 0.02 0.02) = 0.000% HB3 MET 126 - HN LYS+ 81 55.40 +/-12.02 0.000% * 1.5051% (0.35 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 708 (7.78, 7.79, 118.77 ppm): 3 diagonal assignments: * HN THR 46 - HN THR 46 (0.90) kept HE22 GLN 16 - HE22 GLN 16 (0.13) kept HE21 GLN 16 - HE21 GLN 16 (0.10) kept Peak 709 (7.31, 7.79, 118.77 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.29) kept Reference assignment not found: HN VAL 47 - HN THR 46 Peak 710 (4.51, 7.79, 118.77 ppm): 24 chemical-shift based assignments, quality = 0.916, support = 3.59, residual support = 65.6: * O HB THR 46 - HN THR 46 2.51 +/- 0.51 70.623% * 56.9695% (0.99 3.20 8.95) = 91.800% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 22.853% * 12.5153% (0.08 8.48 708.91) = 6.526% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 5.746% * 11.9408% (0.10 6.79 708.91) = 1.566% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 0.315% * 9.8670% (0.14 3.98 3.84) = 0.071% HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.261% * 6.3151% (0.12 3.04 3.84) = 0.038% HA LYS+ 55 - HE22 GLN 16 10.99 +/- 1.59 0.038% * 0.1314% (0.37 0.02 0.02) = 0.000% HA LYS+ 55 - HE21 GLN 16 10.54 +/- 1.09 0.023% * 0.1103% (0.31 0.02 0.02) = 0.000% HA SER 77 - HE22 GLN 16 12.17 +/- 2.46 0.025% * 0.0963% (0.27 0.02 0.02) = 0.000% HA SER 77 - HE21 GLN 16 11.96 +/- 2.22 0.026% * 0.0808% (0.22 0.02 0.02) = 0.000% HB THR 46 - HE22 GLN 16 14.05 +/- 2.45 0.010% * 0.1314% (0.37 0.02 0.02) = 0.000% HA LYS+ 55 - HN THR 46 14.26 +/- 2.46 0.004% * 0.3563% (0.99 0.02 0.02) = 0.000% HA ASN 76 - HE21 GLN 16 10.93 +/- 1.63 0.028% * 0.0458% (0.13 0.02 0.02) = 0.000% HA ASN 76 - HE22 GLN 16 11.12 +/- 1.56 0.021% * 0.0545% (0.15 0.02 0.02) = 0.000% HB THR 46 - HE21 GLN 16 13.98 +/- 2.17 0.007% * 0.1103% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 46 12.79 +/- 1.14 0.006% * 0.0954% (0.26 0.02 0.02) = 0.000% HA LYS+ 78 - HE22 GLN 16 15.17 +/- 2.57 0.005% * 0.0595% (0.17 0.02 0.02) = 0.000% HA LYS+ 78 - HE21 GLN 16 15.05 +/- 2.33 0.005% * 0.0499% (0.14 0.02 0.02) = 0.000% HA VAL 73 - HN THR 46 16.31 +/- 2.07 0.002% * 0.1344% (0.37 0.02 0.02) = 0.000% HA SER 77 - HN THR 46 21.50 +/- 3.51 0.000% * 0.2610% (0.73 0.02 0.02) = 0.000% HA ASN 76 - HN THR 46 21.17 +/- 2.96 0.000% * 0.1478% (0.41 0.02 0.02) = 0.000% HA LYS+ 78 - HN THR 46 24.24 +/- 3.60 0.000% * 0.1612% (0.45 0.02 0.02) = 0.000% HA CYS 123 - HN THR 46 53.72 +/-14.30 0.000% * 0.2180% (0.61 0.02 0.02) = 0.000% HA CYS 123 - HE22 GLN 16 48.51 +/-10.39 0.000% * 0.0804% (0.22 0.02 0.02) = 0.000% HA CYS 123 - HE21 GLN 16 48.57 +/-10.67 0.000% * 0.0675% (0.19 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 711 (8.21, 7.79, 118.77 ppm): 39 chemical-shift based assignments, quality = 0.99, support = 4.12, residual support = 10.5: * T HN GLU- 45 - HN THR 46 2.52 +/- 0.09 94.744% * 96.3507% (0.99 10.00 4.12 10.51) = 99.988% kept HN VAL 94 - HE22 GLN 16 7.29 +/- 1.58 0.476% * 1.8927% (0.31 1.00 1.26 8.03) = 0.010% HN ALA 33 - HN THR 46 11.17 +/- 4.26 1.377% * 0.0590% (0.61 1.00 0.02 0.02) = 0.001% HN SER 49 - HN THR 46 4.84 +/- 0.53 2.475% * 0.0300% (0.31 1.00 0.02 0.02) = 0.001% HN VAL 94 - HE21 GLN 16 7.00 +/- 1.57 0.489% * 0.0251% (0.26 1.00 0.02 8.03) = 0.000% T HN SER 49 - HE21 GLN 16 10.51 +/- 1.67 0.034% * 0.0929% (0.10 10.00 0.02 0.02) = 0.000% HN VAL 105 - HE21 GLN 16 10.70 +/- 2.41 0.088% * 0.0261% (0.27 1.00 0.02 0.02) = 0.000% T HN GLU- 45 - HE22 GLN 16 14.74 +/- 2.49 0.005% * 0.3554% (0.37 10.00 0.02 0.02) = 0.000% T HN GLU- 45 - HE21 GLN 16 14.62 +/- 2.50 0.005% * 0.2984% (0.31 10.00 0.02 0.02) = 0.000% HN VAL 105 - HE22 GLN 16 10.81 +/- 2.04 0.040% * 0.0311% (0.32 1.00 0.02 0.02) = 0.000% HN VAL 94 - HN THR 46 14.66 +/- 2.76 0.012% * 0.0812% (0.83 1.00 0.02 0.02) = 0.000% HN LEU 67 - HN THR 46 10.72 +/- 2.58 0.071% * 0.0132% (0.14 1.00 0.02 0.02) = 0.000% HN SER 49 - HE22 GLN 16 10.68 +/- 1.83 0.040% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HN ALA 11 - HE22 GLN 16 11.77 +/- 1.45 0.012% * 0.0346% (0.36 1.00 0.02 0.02) = 0.000% HN ALA 11 - HN THR 46 21.26 +/- 5.34 0.004% * 0.0938% (0.96 1.00 0.02 0.02) = 0.000% HN ALA 11 - HE21 GLN 16 12.45 +/- 1.63 0.009% * 0.0291% (0.30 1.00 0.02 0.02) = 0.000% HN GLY 58 - HN THR 46 13.87 +/- 2.88 0.012% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HN LEU 67 - HE21 GLN 16 10.19 +/- 1.73 0.050% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN THR 46 18.87 +/- 3.67 0.002% * 0.0843% (0.87 1.00 0.02 0.02) = 0.000% HN LEU 67 - HE22 GLN 16 10.66 +/- 1.66 0.031% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HN ALA 33 - HE22 GLN 16 16.24 +/- 3.14 0.005% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% T HN LYS+ 81 - HE21 GLN 16 15.32 +/- 1.47 0.002% * 0.0407% (0.04 10.00 0.02 0.02) = 0.000% HN ALA 33 - HE21 GLN 16 16.54 +/- 2.94 0.003% * 0.0183% (0.19 1.00 0.02 0.02) = 0.000% HN GLY 58 - HE21 GLN 16 13.47 +/- 1.59 0.005% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HN GLY 58 - HE22 GLN 16 13.92 +/- 1.64 0.004% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HE22 GLN 16 15.42 +/- 1.65 0.002% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HN THR 46 40.10 +/-10.66 0.000% * 0.0812% (0.83 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN THR 46 44.47 +/-11.97 0.000% * 0.0436% (0.45 1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN THR 46 25.14 +/- 3.45 0.000% * 0.0132% (0.14 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HE22 GLN 16 33.58 +/- 7.33 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% T HN MET 118 - HE22 GLN 16 36.18 +/- 7.50 0.000% * 0.0553% (0.06 10.00 0.02 0.02) = 0.000% HN MET 118 - HN THR 46 42.43 +/-11.31 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HE21 GLN 16 33.66 +/- 7.70 0.000% * 0.0251% (0.26 1.00 0.02 0.02) = 0.000% T HN MET 118 - HE21 GLN 16 36.26 +/- 7.82 0.000% * 0.0464% (0.05 10.00 0.02 0.02) = 0.000% HN LYS+ 120 - HN THR 46 46.83 +/-12.90 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HN ASN 119 - HE22 GLN 16 38.46 +/- 8.21 0.000% * 0.0161% (0.17 1.00 0.02 0.02) = 0.000% HN ASN 119 - HE21 GLN 16 38.53 +/- 8.58 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HE22 GLN 16 41.16 +/- 8.74 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HE21 GLN 16 41.24 +/- 9.05 0.000% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 712 (4.10, 7.79, 118.77 ppm): 24 chemical-shift based assignments, quality = 0.513, support = 4.19, residual support = 207.9: O HA THR 46 - HN THR 46 2.84 +/- 0.05 58.416% * 28.4497% (0.65 2.66 8.95) = 63.941% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 25.824% * 23.0280% (0.16 8.48 708.91) = 22.879% kept HA LYS+ 44 - HN THR 46 4.08 +/- 0.45 8.020% * 24.4459% (0.68 2.16 0.34) = 7.543% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 6.665% * 21.9710% (0.20 6.79 708.91) = 5.634% kept HA ARG+ 53 - HE21 GLN 16 6.87 +/- 1.12 0.493% * 0.0316% (0.10 0.02 0.02) = 0.001% HA ARG+ 53 - HE22 GLN 16 7.43 +/- 1.08 0.338% * 0.0377% (0.11 0.02 0.02) = 0.000% HA VAL 105 - HE21 GLN 16 12.22 +/- 2.53 0.039% * 0.0919% (0.28 0.02 0.02) = 0.000% HA ALA 70 - HN THR 46 16.10 +/- 4.61 0.010% * 0.3242% (0.98 0.02 0.02) = 0.000% HA LYS+ 63 - HN THR 46 12.44 +/- 2.45 0.026% * 0.1128% (0.34 0.02 0.02) = 0.000% HA VAL 105 - HE22 GLN 16 12.33 +/- 2.22 0.026% * 0.1094% (0.33 0.02 0.02) = 0.000% HA ALA 70 - HE22 GLN 16 11.43 +/- 2.30 0.021% * 0.1196% (0.36 0.02 0.02) = 0.000% HA ALA 70 - HE21 GLN 16 11.42 +/- 2.12 0.020% * 0.1004% (0.30 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.023% * 0.0701% (0.21 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.017% * 0.0835% (0.25 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 46 12.79 +/- 1.14 0.008% * 0.1755% (0.53 0.02 0.02) = 0.000% HA THR 46 - HE21 GLN 16 12.79 +/- 1.91 0.012% * 0.0663% (0.20 0.02 0.02) = 0.000% HA THR 46 - HE22 GLN 16 12.88 +/- 2.12 0.009% * 0.0789% (0.24 0.02 0.02) = 0.000% HB THR 106 - HE21 GLN 16 13.79 +/- 2.62 0.012% * 0.0421% (0.13 0.02 0.02) = 0.000% HA VAL 105 - HN THR 46 20.05 +/- 4.83 0.002% * 0.2966% (0.90 0.02 0.02) = 0.000% HA ARG+ 53 - HN THR 46 14.97 +/- 2.01 0.004% * 0.1021% (0.31 0.02 0.02) = 0.000% HB THR 106 - HE22 GLN 16 13.95 +/- 2.28 0.008% * 0.0502% (0.15 0.02 0.02) = 0.000% HB THR 106 - HN THR 46 21.80 +/- 5.84 0.002% * 0.1360% (0.41 0.02 0.02) = 0.000% HA LYS+ 63 - HE21 GLN 16 17.36 +/- 2.39 0.002% * 0.0349% (0.11 0.02 0.02) = 0.000% HA LYS+ 63 - HE22 GLN 16 17.75 +/- 2.10 0.001% * 0.0416% (0.13 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 713 (2.07, 7.79, 118.77 ppm): 39 chemical-shift based assignments, quality = 0.184, support = 5.86, residual support = 428.9: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 35.306% * 25.7804% (0.12 8.48 708.91) = 45.118% kept * HB2 GLU- 45 - HN THR 46 3.57 +/- 0.53 36.578% * 19.4351% (0.28 2.85 10.51) = 35.239% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 12.186% * 24.5970% (0.15 6.79 708.91) = 14.858% kept HG3 ARG+ 53 - HE21 GLN 16 5.47 +/- 1.44 8.907% * 6.6200% (0.29 0.92 0.02) = 2.923% kept HB3 GLU- 75 - HE22 GLN 16 8.39 +/- 2.41 1.761% * 10.7910% (0.34 1.29 0.19) = 0.942% HG3 ARG+ 53 - HE22 GLN 16 6.11 +/- 1.20 2.204% * 8.1178% (0.35 0.95 0.02) = 0.887% HB2 LEU 43 - HN THR 46 5.54 +/- 0.44 2.119% * 0.2584% (0.53 0.02 0.02) = 0.027% HB3 GLU- 75 - HE21 GLN 16 8.29 +/- 2.10 0.614% * 0.1404% (0.29 0.02 0.19) = 0.004% HB VAL 65 - HN THR 46 13.23 +/- 3.30 0.129% * 0.0972% (0.20 0.02 0.02) = 0.001% HG3 ARG+ 53 - HN THR 46 14.25 +/- 2.16 0.024% * 0.4645% (0.94 0.02 0.02) = 0.001% HD3 PRO 52 - HN THR 46 12.79 +/- 1.14 0.017% * 0.1964% (0.40 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 46 12.74 +/- 2.84 0.026% * 0.0768% (0.16 0.02 0.02) = 0.000% HB3 GLU- 10 - HE22 GLN 16 13.02 +/- 2.41 0.026% * 0.0452% (0.09 0.02 0.02) = 0.000% HB3 GLU- 10 - HE21 GLN 16 13.69 +/- 2.81 0.027% * 0.0379% (0.08 0.02 0.02) = 0.000% HB3 GLU- 75 - HN THR 46 18.94 +/- 2.49 0.001% * 0.4533% (0.92 0.02 0.02) = 0.000% HB2 GLU- 45 - HE22 GLN 16 14.61 +/- 2.50 0.011% * 0.0504% (0.10 0.02 0.02) = 0.000% HB2 GLU- 45 - HE21 GLN 16 14.55 +/- 2.64 0.012% * 0.0423% (0.09 0.02 0.02) = 0.000% HB2 LEU 43 - HE22 GLN 16 17.00 +/- 2.96 0.005% * 0.0953% (0.19 0.02 0.02) = 0.000% HB2 LEU 43 - HE21 GLN 16 16.96 +/- 2.75 0.004% * 0.0800% (0.16 0.02 0.02) = 0.000% HB3 GLU- 10 - HN THR 46 21.99 +/- 5.35 0.003% * 0.1225% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 110 - HE21 GLN 16 21.72 +/- 5.41 0.003% * 0.0984% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 110 - HE22 GLN 16 21.61 +/- 5.09 0.002% * 0.1172% (0.24 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.008% * 0.0283% (0.06 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.010% * 0.0238% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 110 - HE21 GLN 16 20.43 +/- 4.49 0.002% * 0.0861% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 110 - HE22 GLN 16 20.33 +/- 4.10 0.002% * 0.1026% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN THR 46 47.54 +/-13.55 0.000% * 0.4739% (0.96 0.02 0.02) = 0.000% HB VAL 65 - HE21 GLN 16 15.58 +/- 1.89 0.005% * 0.0301% (0.06 0.02 0.02) = 0.000% HB VAL 65 - HE22 GLN 16 16.03 +/- 1.85 0.003% * 0.0358% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN THR 46 29.37 +/- 7.84 0.000% * 0.3177% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN THR 46 28.45 +/- 7.02 0.000% * 0.2780% (0.57 0.02 0.02) = 0.000% HB VAL 87 - HE22 GLN 16 22.38 +/- 3.21 0.001% * 0.0403% (0.08 0.02 0.02) = 0.000% HB VAL 87 - HN THR 46 28.83 +/- 5.07 0.000% * 0.1093% (0.22 0.02 0.02) = 0.000% HB VAL 87 - HE21 GLN 16 22.38 +/- 2.79 0.001% * 0.0339% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 120 - HE22 GLN 16 42.14 +/- 9.19 0.000% * 0.1748% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 120 - HE21 GLN 16 42.21 +/- 9.55 0.000% * 0.1468% (0.30 0.02 0.02) = 0.000% HB VAL 125 - HN THR 46 58.17 +/-15.37 0.000% * 0.2390% (0.49 0.02 0.02) = 0.000% HB VAL 125 - HE22 GLN 16 53.15 +/-12.12 0.000% * 0.0882% (0.18 0.02 0.02) = 0.000% HB VAL 125 - HE21 GLN 16 53.18 +/-12.35 0.000% * 0.0740% (0.15 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.22, 7.79, 118.77 ppm): 42 chemical-shift based assignments, quality = 0.171, support = 7.6, residual support = 705.7: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 54.978% * 30.6820% (0.16 8.48 708.91) = 67.430% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 22.242% * 29.2736% (0.19 6.79 708.91) = 26.027% kept HB3 PRO 52 - HE22 GLN 16 6.52 +/- 1.87 9.110% * 8.7393% (0.32 1.17 708.91) = 3.182% kept HB3 PRO 52 - HE21 GLN 16 6.08 +/- 1.64 4.157% * 17.4637% (0.27 2.80 708.91) = 2.902% kept HG3 GLU- 75 - HE22 GLN 16 9.79 +/- 2.27 1.443% * 7.1592% (0.24 1.29 0.19) = 0.413% HG3 GLU- 54 - HE22 GLN 16 10.54 +/- 2.47 3.320% * 0.1040% (0.22 0.02 0.02) = 0.014% HB2 GLU- 50 - HN THR 46 9.46 +/- 1.43 0.441% * 0.4639% (1.00 0.02 0.02) = 0.008% HB2 GLU- 50 - HE22 GLN 16 8.20 +/- 1.90 1.110% * 0.1711% (0.37 0.02 0.02) = 0.008% HB2 GLU- 50 - HE21 GLN 16 8.26 +/- 1.53 1.115% * 0.1436% (0.31 0.02 0.02) = 0.006% HG3 GLU- 75 - HE21 GLN 16 9.63 +/- 2.09 0.645% * 0.0931% (0.20 0.02 0.19) = 0.002% HG2 GLU- 56 - HN THR 46 15.14 +/- 3.68 0.344% * 0.1586% (0.34 0.02 0.02) = 0.002% HG3 GLU- 54 - HE21 GLN 16 10.11 +/- 2.22 0.613% * 0.0873% (0.19 0.02 0.02) = 0.002% HB3 PRO 52 - HN THR 46 13.51 +/- 2.04 0.051% * 0.4033% (0.87 0.02 0.02) = 0.001% HG3 GLU- 54 - HN THR 46 13.70 +/- 3.01 0.051% * 0.2820% (0.61 0.02 0.02) = 0.001% HA1 GLY 58 - HN THR 46 12.74 +/- 2.84 0.075% * 0.1676% (0.36 0.02 0.02) = 0.001% HD3 PRO 52 - HN THR 46 12.79 +/- 1.14 0.048% * 0.2338% (0.50 0.02 0.02) = 0.000% HG3 GLU- 10 - HE22 GLN 16 13.70 +/- 2.10 0.044% * 0.0644% (0.14 0.02 0.02) = 0.000% HG3 GLU- 107 - HE22 GLN 16 16.47 +/- 2.29 0.016% * 0.1715% (0.37 0.02 0.02) = 0.000% HG2 GLU- 56 - HE22 GLN 16 13.45 +/- 2.66 0.038% * 0.0585% (0.13 0.02 0.02) = 0.000% HG2 GLU- 56 - HE21 GLN 16 13.04 +/- 2.53 0.044% * 0.0491% (0.11 0.02 0.02) = 0.000% HG3 GLU- 107 - HE21 GLN 16 16.39 +/- 2.38 0.013% * 0.1440% (0.31 0.02 0.02) = 0.000% HG3 GLU- 10 - HE21 GLN 16 14.32 +/- 2.28 0.032% * 0.0540% (0.12 0.02 0.02) = 0.000% HG3 GLU- 10 - HN THR 46 22.13 +/- 5.57 0.008% * 0.1745% (0.37 0.02 0.02) = 0.000% HG3 GLU- 109 - HN THR 46 27.82 +/- 6.29 0.003% * 0.4487% (0.96 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.023% * 0.0519% (0.11 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.018% * 0.0618% (0.13 0.02 0.02) = 0.000% HG3 GLU- 75 - HN THR 46 19.97 +/- 2.78 0.003% * 0.3008% (0.65 0.02 0.02) = 0.000% HG3 GLU- 109 - HE22 GLN 16 19.47 +/- 3.20 0.005% * 0.1655% (0.36 0.02 0.02) = 0.000% HG3 GLU- 109 - HE21 GLN 16 19.58 +/- 3.57 0.005% * 0.1389% (0.30 0.02 0.02) = 0.000% HG3 GLU- 107 - HN THR 46 24.96 +/- 4.41 0.001% * 0.4649% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN THR 46 33.47 +/- 8.57 0.001% * 0.2084% (0.45 0.02 0.02) = 0.000% HG3 MET 118 - HN THR 46 43.23 +/-11.73 0.000% * 0.4398% (0.94 0.02 0.02) = 0.000% HB2 LYS+ 113 - HE22 GLN 16 26.42 +/- 5.56 0.001% * 0.0769% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 113 - HE21 GLN 16 26.47 +/- 6.02 0.001% * 0.0645% (0.14 0.02 0.02) = 0.000% HG3 MET 118 - HE22 GLN 16 37.09 +/- 8.33 0.000% * 0.1622% (0.35 0.02 0.02) = 0.000% HG3 MET 118 - HE21 GLN 16 37.10 +/- 8.76 0.000% * 0.1362% (0.29 0.02 0.02) = 0.000% HG3 MET 126 - HN THR 46 62.49 +/-14.93 0.000% * 0.4292% (0.92 0.02 0.02) = 0.000% HG3 MET 126 - HE22 GLN 16 57.73 +/-11.35 0.000% * 0.1583% (0.34 0.02 0.02) = 0.000% HG3 MET 126 - HE21 GLN 16 57.76 +/-11.57 0.000% * 0.1329% (0.29 0.02 0.02) = 0.000% HG2 MET 126 - HN THR 46 62.68 +/-14.83 0.000% * 0.1293% (0.28 0.02 0.02) = 0.000% HG2 MET 126 - HE22 GLN 16 57.85 +/-11.20 0.000% * 0.0477% (0.10 0.02 0.02) = 0.000% HG2 MET 126 - HE21 GLN 16 57.88 +/-11.44 0.000% * 0.0400% (0.09 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 715 (1.31, 7.79, 118.77 ppm): 18 chemical-shift based assignments, quality = 0.8, support = 3.47, residual support = 24.9: * QG2 THR 46 - HN THR 46 3.21 +/- 0.67 53.470% * 44.8671% (0.92 3.12 8.95) = 82.642% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 7.464% * 29.4674% (0.26 7.39 101.50) = 7.576% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 14.582% * 13.3602% (0.22 3.99 101.50) = 6.711% kept HB3 LEU 74 - HE22 GLN 16 5.34 +/- 1.74 7.909% * 5.9107% (0.14 2.74 101.50) = 1.610% kept HB3 LEU 74 - HE21 GLN 16 4.94 +/- 1.61 13.768% * 2.8414% (0.12 1.57 101.50) = 1.348% kept QB ALA 103 - HE21 GLN 16 6.40 +/- 1.62 1.453% * 2.1291% (0.26 0.53 0.35) = 0.107% QB ALA 103 - HE22 GLN 16 6.64 +/- 1.59 0.875% * 0.0959% (0.31 0.02 0.35) = 0.003% QB ALA 103 - HN THR 46 13.15 +/- 2.46 0.158% * 0.2599% (0.83 0.02 0.02) = 0.001% HB2 LYS+ 55 - HN THR 46 14.71 +/- 2.86 0.029% * 0.2259% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 55 - HE21 GLN 16 10.26 +/- 1.90 0.091% * 0.0700% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HE22 GLN 16 12.02 +/- 2.23 0.056% * 0.1059% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 55 - HE22 GLN 16 10.73 +/- 2.06 0.063% * 0.0833% (0.27 0.02 0.02) = 0.000% QG2 THR 46 - HE21 GLN 16 11.96 +/- 2.04 0.056% * 0.0889% (0.29 0.02 0.02) = 0.000% HG LEU 74 - HN THR 46 14.28 +/- 1.68 0.011% * 0.2164% (0.69 0.02 0.02) = 0.000% HB3 LEU 74 - HN THR 46 15.74 +/- 2.31 0.009% * 0.1168% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 81 - HE22 GLN 16 16.85 +/- 1.95 0.003% * 0.0354% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 81 - HE21 GLN 16 16.79 +/- 1.81 0.003% * 0.0297% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 81 - HN THR 46 26.51 +/- 3.60 0.000% * 0.0960% (0.31 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 716 (3.81, 7.79, 118.77 ppm): 27 chemical-shift based assignments, quality = 0.533, support = 5.31, residual support = 391.7: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 35.723% * 27.8836% (0.23 8.48 708.91) = 41.129% kept * O HA GLU- 45 - HN THR 46 3.56 +/- 0.07 31.764% * 28.2317% (1.00 1.97 10.51) = 37.028% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 12.352% * 26.6037% (0.27 6.79 708.91) = 13.568% kept HA LYS+ 44 - HN THR 46 4.08 +/- 0.45 16.006% * 12.2609% (0.40 2.16 0.34) = 8.103% kept HA VAL 13 - HE22 GLN 16 6.18 +/- 0.93 1.558% * 2.4924% (0.15 1.15 1.90) = 0.160% HA ILE 48 - HN THR 46 7.04 +/- 0.26 0.549% * 0.1929% (0.67 0.02 0.02) = 0.004% HB3 SER 41 - HN THR 46 8.71 +/- 0.97 0.206% * 0.2862% (1.00 0.02 0.02) = 0.002% HA VAL 13 - HE21 GLN 16 6.92 +/- 1.20 0.995% * 0.0365% (0.13 0.02 1.90) = 0.002% HA ILE 48 - HE21 GLN 16 10.22 +/- 2.31 0.430% * 0.0597% (0.21 0.02 0.02) = 0.001% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.151% * 0.0712% (0.25 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 46 12.79 +/- 1.14 0.017% * 0.2125% (0.74 0.02 0.02) = 0.000% HA2 GLY 92 - HE22 GLN 16 11.94 +/- 2.16 0.050% * 0.0599% (0.21 0.02 0.02) = 0.000% HA2 GLY 92 - HE21 GLN 16 11.81 +/- 1.89 0.052% * 0.0503% (0.18 0.02 0.02) = 0.000% HA GLU- 45 - HE22 GLN 16 13.46 +/- 2.44 0.021% * 0.1058% (0.37 0.02 0.02) = 0.000% HA GLU- 45 - HE21 GLN 16 13.28 +/- 2.56 0.023% * 0.0888% (0.31 0.02 0.02) = 0.000% HA2 GLY 92 - HN THR 46 16.45 +/- 4.09 0.011% * 0.1624% (0.57 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.043% * 0.0351% (0.12 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.034% * 0.0419% (0.15 0.02 0.02) = 0.000% HA VAL 13 - HN THR 46 17.29 +/- 3.15 0.003% * 0.1179% (0.41 0.02 0.02) = 0.000% HB3 SER 41 - HE22 GLN 16 19.29 +/- 3.82 0.003% * 0.1056% (0.37 0.02 0.02) = 0.000% HB3 SER 41 - HE21 GLN 16 19.21 +/- 3.77 0.003% * 0.0886% (0.31 0.02 0.02) = 0.000% HD3 PRO 112 - HN THR 46 30.79 +/- 8.12 0.001% * 0.2648% (0.92 0.02 0.02) = 0.000% HD3 PRO 112 - HE21 GLN 16 22.99 +/- 4.77 0.001% * 0.0820% (0.29 0.02 0.02) = 0.000% HD3 PRO 112 - HE22 GLN 16 22.94 +/- 4.37 0.001% * 0.0977% (0.34 0.02 0.02) = 0.000% HD3 PRO 116 - HN THR 46 38.13 +/- 9.82 0.000% * 0.2192% (0.76 0.02 0.02) = 0.000% HD3 PRO 116 - HE22 GLN 16 31.31 +/- 6.36 0.000% * 0.0809% (0.28 0.02 0.02) = 0.000% HD3 PRO 116 - HE21 GLN 16 31.41 +/- 6.77 0.000% * 0.0679% (0.24 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 717 (3.68, 8.24, 118.99 ppm): 12 chemical-shift based assignments, quality = 0.832, support = 2.41, residual support = 6.82: * O HA LYS+ 81 - HN LYS+ 81 2.79 +/- 0.04 97.418% * 92.6678% (0.83 2.41 6.83) = 99.976% kept HA LYS+ 81 - HN THR 106 16.20 +/- 4.54 2.501% * 0.8379% (0.91 0.02 0.02) = 0.023% HA SER 27 - HN THR 106 22.96 +/- 8.10 0.023% * 0.8086% (0.88 0.02 0.02) = 0.000% HD2 PRO 52 - HN THR 106 13.56 +/- 2.42 0.020% * 0.7926% (0.86 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 0.018% * 0.6927% (0.75 0.02 0.02) = 0.000% HA ILE 48 - HN THR 106 17.55 +/- 3.40 0.009% * 0.8368% (0.91 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 0.004% * 0.6346% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 81 16.03 +/- 1.40 0.003% * 0.7261% (0.79 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 81 20.96 +/- 3.53 0.001% * 0.7666% (0.83 0.02 0.02) = 0.000% HA SER 27 - HN LYS+ 81 27.13 +/- 6.57 0.001% * 0.7408% (0.80 0.02 0.02) = 0.000% HB2 HIS+ 4 - HN THR 106 25.22 +/- 7.10 0.001% * 0.2586% (0.28 0.02 0.02) = 0.000% HB2 HIS+ 4 - HN LYS+ 81 27.27 +/- 8.11 0.001% * 0.2369% (0.26 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 718 (1.64, 8.24, 118.99 ppm): 28 chemical-shift based assignments, quality = 0.538, support = 1.48, residual support = 4.22: HG3 ARG+ 84 - HN LYS+ 81 3.72 +/- 0.18 94.380% * 77.1534% (0.54 1.48 4.22) = 99.954% kept HD3 LYS+ 66 - HN THR 106 15.15 +/- 4.57 1.678% * 0.6004% (0.31 0.02 0.02) = 0.014% HG3 LYS+ 78 - HN LYS+ 81 7.45 +/- 0.82 1.741% * 0.4021% (0.21 0.02 0.02) = 0.010% HG3 LYS+ 78 - HN THR 106 12.45 +/- 5.75 0.740% * 0.4389% (0.23 0.02 0.02) = 0.004% HG3 ARG+ 84 - HN THR 106 16.53 +/- 4.74 0.233% * 1.1386% (0.59 0.02 0.02) = 0.004% HB2 HIS+ 8 - HN THR 106 22.04 +/- 8.09 0.208% * 1.1386% (0.59 0.02 0.02) = 0.003% HG12 ILE 101 - HN THR 106 11.39 +/- 1.46 0.184% * 0.9260% (0.48 0.02 0.02) = 0.002% HB3 ARG+ 22 - HN THR 106 21.42 +/- 7.38 0.073% * 1.6247% (0.84 0.02 0.02) = 0.002% HG2 LYS+ 66 - HN THR 106 15.84 +/- 4.10 0.261% * 0.3918% (0.20 0.02 0.02) = 0.001% HB ILE 100 - HN THR 106 13.08 +/- 2.63 0.115% * 0.8567% (0.44 0.02 0.02) = 0.001% HB3 MET 97 - HN LYS+ 81 17.36 +/- 4.79 0.066% * 1.3987% (0.72 0.02 0.02) = 0.001% HB ILE 100 - HN LYS+ 81 17.42 +/- 3.93 0.047% * 0.7849% (0.41 0.02 0.02) = 0.001% HG12 ILE 101 - HN LYS+ 81 15.25 +/- 2.31 0.036% * 0.8484% (0.44 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 0.093% * 0.3013% (0.16 0.02 0.02) = 0.000% HB2 LEU 67 - HN THR 106 19.02 +/- 3.73 0.024% * 0.9260% (0.48 0.02 0.02) = 0.000% HD3 LYS+ 66 - HN LYS+ 81 18.24 +/- 4.02 0.035% * 0.5500% (0.28 0.02 0.02) = 0.000% HG LEU 23 - HN THR 106 24.40 +/- 7.14 0.016% * 1.0675% (0.55 0.02 0.02) = 0.000% HB3 MET 97 - HN THR 106 18.18 +/- 2.24 0.010% * 1.5267% (0.79 0.02 0.02) = 0.000% HB2 HIS+ 8 - HN LYS+ 81 24.24 +/- 6.41 0.009% * 1.0431% (0.54 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 0.025% * 0.2760% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN LYS+ 81 18.52 +/- 3.29 0.017% * 0.3590% (0.19 0.02 0.02) = 0.000% HB2 LEU 67 - HN LYS+ 81 21.10 +/- 3.12 0.006% * 0.8484% (0.44 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN LYS+ 81 26.32 +/- 4.51 0.002% * 1.4885% (0.77 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 81 28.79 +/- 5.55 0.003% * 0.9780% (0.50 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN THR 106 36.85 +/- 7.13 0.000% * 1.1386% (0.59 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN LYS+ 81 41.80 +/- 9.63 0.000% * 1.0431% (0.54 0.02 0.02) = 0.000% HB3 MET 126 - HN LYS+ 81 55.40 +/-12.02 0.000% * 0.3590% (0.19 0.02 0.02) = 0.000% HB3 MET 126 - HN THR 106 50.95 +/- 9.24 0.000% * 0.3918% (0.20 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 1 structures by 0.15 A, kept. Peak 719 (7.53, 8.24, 118.99 ppm): 4 chemical-shift based assignments, quality = 0.832, support = 2.26, residual support = 4.47: * T HN ASP- 82 - HN LYS+ 81 2.67 +/- 0.15 99.844% * 97.1327% (0.83 10.00 2.26 4.47) = 99.998% kept T HN ASP- 82 - HN THR 106 14.17 +/- 4.54 0.136% * 1.0602% (0.91 10.00 0.02 0.02) = 0.001% T HE21 GLN 16 - HN THR 106 13.21 +/- 2.36 0.017% * 0.9431% (0.81 10.00 0.02 0.02) = 0.000% T HE21 GLN 16 - HN LYS+ 81 15.32 +/- 1.47 0.003% * 0.8640% (0.74 10.00 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 720 (8.57, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.471, support = 3.53, residual support = 14.1: * T HN VAL 80 - HN LYS+ 81 2.59 +/- 0.13 99.866% * 98.4553% (0.47 10.00 3.53 14.13) = 99.999% kept T HN VAL 80 - HN THR 106 14.35 +/- 4.82 0.048% * 1.0747% (0.51 10.00 0.02 0.02) = 0.001% HN VAL 73 - HN THR 106 11.55 +/- 3.11 0.067% * 0.1378% (0.66 1.00 0.02 0.02) = 0.000% HN VAL 73 - HN LYS+ 81 12.27 +/- 2.15 0.018% * 0.1263% (0.60 1.00 0.02 0.02) = 0.000% HN THR 39 - HN THR 106 27.10 +/- 6.48 0.001% * 0.1075% (0.51 1.00 0.02 0.02) = 0.000% HN THR 39 - HN LYS+ 81 31.58 +/- 3.99 0.000% * 0.0985% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 721 (4.49, 8.24, 118.99 ppm): 24 chemical-shift based assignments, quality = 0.822, support = 0.94, residual support = 1.98: HA ASN 76 - HN LYS+ 81 5.96 +/- 1.65 42.154% * 45.8075% (0.83 1.00 2.28) = 86.468% kept HA SER 77 - HN LYS+ 81 8.67 +/- 1.20 4.200% * 38.4697% (0.75 0.94 0.02) = 7.236% kept HA SER 77 - HN THR 106 9.70 +/- 5.21 27.454% * 3.5473% (0.81 0.08 0.02) = 4.361% kept HA ASN 76 - HN THR 106 11.58 +/- 4.47 8.200% * 4.4331% (0.91 0.09 0.02) = 1.628% kept HA LYS+ 55 - HN THR 106 14.24 +/- 4.35 5.931% * 0.5257% (0.48 0.02 0.02) = 0.140% HA ALA 103 - HN THR 106 7.81 +/- 0.89 5.387% * 0.3409% (0.31 0.02 0.02) = 0.082% HA PRO 86 - HN LYS+ 81 10.40 +/- 1.64 2.531% * 0.2283% (0.21 0.02 0.02) = 0.026% HA VAL 73 - HN THR 106 11.81 +/- 3.02 0.968% * 0.4783% (0.43 0.02 0.02) = 0.021% HA VAL 73 - HN LYS+ 81 12.46 +/- 1.99 0.489% * 0.4382% (0.40 0.02 0.02) = 0.010% HA ILE 100 - HN THR 106 11.74 +/- 2.34 0.727% * 0.1978% (0.18 0.02 0.02) = 0.006% HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 0.435% * 0.2752% (0.25 0.02 0.02) = 0.005% HA ILE 101 - HN THR 106 11.27 +/- 1.34 0.611% * 0.1750% (0.16 0.02 0.02) = 0.005% HA LYS+ 55 - HN LYS+ 81 18.99 +/- 3.91 0.148% * 0.4817% (0.44 0.02 0.02) = 0.003% HB THR 46 - HN THR 106 21.22 +/- 5.59 0.124% * 0.5257% (0.48 0.02 0.02) = 0.003% HA ALA 103 - HN LYS+ 81 16.21 +/- 3.34 0.182% * 0.3123% (0.28 0.02 0.02) = 0.003% HA ILE 100 - HN LYS+ 81 15.92 +/- 3.34 0.148% * 0.1812% (0.16 0.02 0.02) = 0.001% HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 0.085% * 0.2522% (0.23 0.02 0.02) = 0.001% HA LYS+ 32 - HN THR 106 22.27 +/- 6.29 0.064% * 0.3084% (0.28 0.02 0.02) = 0.001% HA ILE 101 - HN LYS+ 81 16.49 +/- 2.87 0.109% * 0.1603% (0.15 0.02 0.02) = 0.001% HA PRO 86 - HN THR 106 21.88 +/- 4.97 0.041% * 0.2492% (0.23 0.02 0.02) = 0.000% HB THR 46 - HN LYS+ 81 25.14 +/- 3.61 0.006% * 0.4817% (0.44 0.02 0.02) = 0.000% HA CYS 123 - HN LYS+ 81 47.09 +/-11.00 0.001% * 0.8835% (0.80 0.02 0.02) = 0.000% HA LYS+ 32 - HN LYS+ 81 27.17 +/- 3.33 0.003% * 0.2826% (0.26 0.02 0.02) = 0.000% HA CYS 123 - HN THR 106 42.37 +/- 7.81 0.001% * 0.9644% (0.88 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 6 structures by 0.42 A, kept. Peak 722 (1.72, 8.24, 118.99 ppm): 8 chemical-shift based assignments, quality = 0.721, support = 0.02, residual support = 0.02: HB2 GLN 16 - HN THR 106 14.11 +/- 2.84 23.082% * 17.6492% (0.88 0.02 0.02) = 36.358% kept HB3 GLU- 50 - HN THR 106 15.98 +/- 3.92 14.108% * 12.5622% (0.62 0.02 0.02) = 15.818% kept HB ILE 48 - HN THR 106 18.10 +/- 4.23 7.766% * 18.2475% (0.91 0.02 0.02) = 12.647% kept HB2 GLN 16 - HN LYS+ 81 16.34 +/- 2.21 8.508% * 16.1696% (0.80 0.02 0.02) = 12.277% kept HB3 GLU- 50 - HN LYS+ 81 18.60 +/- 3.45 8.512% * 11.5090% (0.57 0.02 0.02) = 8.743% kept HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 25.273% * 3.7288% (0.19 0.02 0.02) = 8.411% kept HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 11.186% * 3.4161% (0.17 0.02 0.02) = 3.410% kept HB ILE 48 - HN LYS+ 81 21.51 +/- 3.43 1.565% * 16.7176% (0.83 0.02 0.02) = 2.336% kept Distance limit 3.81 A violated in 20 structures by 6.07 A, eliminated. Peak unassigned. Peak 723 (4.28, 8.24, 118.99 ppm): 32 chemical-shift based assignments, quality = 0.875, support = 4.25, residual support = 27.5: O HA THR 106 - HN THR 106 2.91 +/- 0.04 96.352% * 82.6376% (0.88 4.25 27.55) = 99.864% kept HA ARG+ 84 - HN LYS+ 81 6.51 +/- 0.62 0.972% * 10.5719% (0.64 0.75 4.22) = 0.129% HA PRO 104 - HN THR 106 5.93 +/- 0.43 1.480% * 0.1511% (0.34 0.02 0.16) = 0.003% HA SER 85 - HN LYS+ 81 9.13 +/- 1.18 0.229% * 0.3200% (0.72 0.02 0.02) = 0.001% HD3 PRO 59 - HN THR 106 17.99 +/- 4.94 0.177% * 0.3493% (0.79 0.02 0.02) = 0.001% HA PRO 52 - HN THR 106 13.56 +/- 3.08 0.099% * 0.3493% (0.79 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 81 9.20 +/- 1.16 0.132% * 0.1654% (0.37 0.02 0.02) = 0.000% HA VAL 73 - HN THR 106 11.81 +/- 3.02 0.065% * 0.2792% (0.63 0.02 0.02) = 0.000% HA LEU 90 - HN THR 106 19.97 +/- 5.72 0.042% * 0.3363% (0.76 0.02 0.02) = 0.000% HA GLU- 75 - HN THR 106 11.66 +/- 3.07 0.073% * 0.1805% (0.41 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 81 15.62 +/- 4.05 0.034% * 0.3560% (0.80 0.02 0.02) = 0.000% HA LEU 90 - HN LYS+ 81 14.41 +/- 3.36 0.029% * 0.3081% (0.70 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 81 12.46 +/- 1.99 0.034% * 0.2558% (0.58 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 81 14.82 +/- 3.88 0.025% * 0.3308% (0.75 0.02 0.02) = 0.000% HA GLU- 18 - HN THR 106 14.72 +/- 4.48 0.060% * 0.1243% (0.28 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 106 15.71 +/- 4.90 0.048% * 0.1004% (0.23 0.02 0.02) = 0.000% HA PRO 104 - HN LYS+ 81 15.14 +/- 3.32 0.033% * 0.1384% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 0.023% * 0.1616% (0.36 0.02 0.02) = 0.000% HA VAL 65 - HN THR 106 20.67 +/- 4.86 0.010% * 0.3224% (0.73 0.02 0.02) = 0.000% HA ARG+ 84 - HN THR 106 17.31 +/- 4.92 0.010% * 0.3077% (0.69 0.02 0.02) = 0.000% HA SER 85 - HN THR 106 19.29 +/- 5.16 0.009% * 0.3493% (0.79 0.02 0.02) = 0.000% HA ALA 91 - HN THR 106 19.08 +/- 4.34 0.007% * 0.3611% (0.81 0.02 0.02) = 0.000% HA ILE 29 - HN THR 106 20.73 +/- 7.14 0.036% * 0.0621% (0.14 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 81 17.26 +/- 2.00 0.003% * 0.3200% (0.72 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 81 22.80 +/- 4.67 0.003% * 0.2954% (0.67 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 0.005% * 0.1480% (0.33 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 81 22.57 +/- 4.21 0.002% * 0.3200% (0.72 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 81 18.64 +/- 2.30 0.002% * 0.1139% (0.26 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 81 20.90 +/- 3.74 0.002% * 0.0920% (0.21 0.02 0.02) = 0.000% HA2 GLY 114 - HN THR 106 21.63 +/- 3.64 0.001% * 0.0705% (0.16 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 81 28.33 +/- 6.58 0.000% * 0.0646% (0.15 0.02 0.02) = 0.000% HA ILE 29 - HN LYS+ 81 25.81 +/- 4.09 0.000% * 0.0569% (0.13 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 724 (1.48, 8.24, 118.99 ppm): 10 chemical-shift based assignments, quality = 0.552, support = 0.02, residual support = 0.02: QB ALA 70 - HN THR 106 13.53 +/- 3.24 14.461% * 18.9865% (0.84 0.02 0.02) = 33.817% kept QB ALA 70 - HN LYS+ 81 14.93 +/- 3.00 6.767% * 17.3947% (0.77 0.02 0.02) = 14.497% kept HG3 PRO 52 - HN THR 106 12.83 +/- 2.55 15.017% * 7.7193% (0.34 0.02 0.02) = 14.277% kept HG LEU 74 - HN THR 106 12.07 +/- 1.59 16.108% * 5.1286% (0.23 0.02 0.02) = 10.175% kept HB2 LYS+ 72 - HN THR 106 13.14 +/- 2.80 15.489% * 3.1735% (0.14 0.02 0.02) = 6.054% kept HG LEU 74 - HN LYS+ 81 13.33 +/- 1.31 9.474% * 4.6987% (0.21 0.02 0.02) = 5.482% kept HB2 LYS+ 72 - HN LYS+ 81 13.49 +/- 2.94 14.895% * 2.9075% (0.13 0.02 0.02) = 5.334% kept HG3 PRO 52 - HN LYS+ 81 15.06 +/- 2.04 4.735% * 7.0722% (0.31 0.02 0.02) = 4.125% kept HB3 LEU 67 - HN THR 106 18.21 +/- 3.38 1.801% * 17.1797% (0.76 0.02 0.02) = 3.811% kept HB3 LEU 67 - HN LYS+ 81 20.14 +/- 2.77 1.252% * 15.7394% (0.70 0.02 0.02) = 2.428% kept Distance limit 4.83 A violated in 20 structures by 3.68 A, eliminated. Peak unassigned. Peak 725 (7.20, 8.34, 118.74 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 5.12, residual support = 11.6: * HN TRP 51 - HN GLU- 50 2.62 +/- 0.88 98.737% * 99.3119% (0.91 5.12 11.58) = 99.996% kept HE21 GLN 16 - HN GLU- 50 7.65 +/- 1.29 1.008% * 0.3004% (0.71 0.02 0.02) = 0.003% HH2 TRP 51 - HN GLU- 50 10.18 +/- 1.31 0.255% * 0.3877% (0.91 0.02 11.58) = 0.001% Distance limit 4.02 A violated in 0 structures by 0.03 A, kept. Peak 726 (2.35, 8.34, 118.74 ppm): 7 chemical-shift based assignments, quality = 0.85, support = 3.88, residual support = 18.5: * HG3 GLU- 50 - HN GLU- 50 3.56 +/- 0.58 83.935% * 68.9917% (0.86 3.92 18.89) = 97.156% kept HD3 PRO 52 - HN GLU- 50 5.97 +/- 0.42 5.601% * 29.6919% (0.60 2.43 4.42) = 2.790% kept HG2 GLU- 18 - HN GLU- 50 9.67 +/- 3.77 9.954% * 0.3099% (0.76 0.02 0.02) = 0.052% HA1 GLY 58 - HN GLU- 50 10.31 +/- 2.22 0.346% * 0.2521% (0.61 0.02 0.02) = 0.001% HB2 TYR 83 - HN GLU- 50 15.73 +/- 4.26 0.160% * 0.0903% (0.22 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN GLU- 50 25.93 +/- 5.53 0.004% * 0.2623% (0.64 0.02 0.02) = 0.000% HB2 CYS 121 - HN GLU- 50 46.57 +/-11.27 0.000% * 0.4019% (0.98 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.05 A, kept. Peak 727 (1.73, 8.34, 118.74 ppm): 7 chemical-shift based assignments, quality = 0.954, support = 2.67, residual support = 17.0: * O HB3 GLU- 50 - HN GLU- 50 3.73 +/- 0.40 69.247% * 65.1023% (0.99 2.82 18.89) = 89.335% kept HB ILE 48 - HN GLU- 50 4.93 +/- 0.94 21.226% * 22.4825% (0.72 1.34 0.35) = 9.456% kept HD3 PRO 52 - HN GLU- 50 5.97 +/- 0.42 5.104% * 11.7858% (0.21 2.43 4.42) = 1.192% kept HB2 GLN 16 - HN GLU- 50 9.30 +/- 2.55 2.045% * 0.2431% (0.52 0.02 0.02) = 0.010% HB VAL 94 - HN GLU- 50 8.16 +/- 2.17 2.367% * 0.1426% (0.31 0.02 0.02) = 0.007% HB2 ARG+ 84 - HN GLU- 50 19.93 +/- 3.36 0.007% * 0.1152% (0.25 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN GLU- 50 22.53 +/- 4.23 0.004% * 0.1285% (0.27 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.22, 8.34, 118.74 ppm): 14 chemical-shift based assignments, quality = 0.977, support = 2.81, residual support = 18.5: O HB2 GLU- 50 - HN GLU- 50 3.62 +/- 0.33 89.852% * 67.1886% (0.99 2.82 18.89) = 97.552% kept HD3 PRO 52 - HN GLU- 50 5.97 +/- 0.42 5.150% * 29.1209% (0.50 2.43 4.42) = 2.423% kept HB3 PRO 52 - HN GLU- 50 7.39 +/- 0.82 1.832% * 0.3983% (0.83 0.02 4.42) = 0.012% HG3 GLU- 54 - HN GLU- 50 8.77 +/- 2.20 2.009% * 0.3085% (0.64 0.02 0.02) = 0.010% HG2 GLU- 56 - HN GLU- 50 11.44 +/- 2.58 0.593% * 0.1472% (0.31 0.02 0.02) = 0.001% HA1 GLY 58 - HN GLU- 50 10.31 +/- 2.22 0.473% * 0.1710% (0.35 0.02 0.02) = 0.001% HG3 GLU- 75 - HN GLU- 50 13.97 +/- 1.84 0.057% * 0.2892% (0.60 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 50 18.43 +/- 3.82 0.021% * 0.1626% (0.34 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 50 19.64 +/- 3.18 0.006% * 0.4758% (0.99 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 50 22.83 +/- 4.54 0.005% * 0.4674% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLU- 50 29.49 +/- 6.24 0.002% * 0.2321% (0.48 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 50 39.80 +/- 9.83 0.000% * 0.4402% (0.91 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 50 59.84 +/-13.17 0.000% * 0.4511% (0.94 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 50 60.00 +/-13.05 0.000% * 0.1472% (0.31 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 729 (4.46, 8.34, 118.74 ppm): 12 chemical-shift based assignments, quality = 0.952, support = 3.23, residual support = 18.8: O HA GLU- 50 - HN GLU- 50 2.73 +/- 0.09 98.586% * 78.6756% (0.95 3.23 18.89) = 99.771% kept HD3 PRO 52 - HN GLU- 50 5.97 +/- 0.42 0.987% * 17.8743% (0.29 2.43 4.42) = 0.227% HA ALA 103 - HN GLU- 50 11.66 +/- 3.12 0.139% * 0.4523% (0.89 0.02 0.02) = 0.001% HA LYS+ 32 - HN GLU- 50 13.93 +/- 3.59 0.106% * 0.4655% (0.91 0.02 0.02) = 0.001% HA VAL 73 - HN GLU- 50 10.16 +/- 1.77 0.119% * 0.3287% (0.64 0.02 0.02) = 0.001% HA ILE 101 - HN GLU- 50 12.00 +/- 1.82 0.026% * 0.5032% (0.99 0.02 0.02) = 0.000% HA ILE 100 - HN GLU- 50 13.69 +/- 2.33 0.018% * 0.4998% (0.98 0.02 0.02) = 0.000% HA VAL 99 - HN GLU- 50 13.97 +/- 2.25 0.012% * 0.4375% (0.86 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 50 14.93 +/- 2.20 0.007% * 0.0883% (0.17 0.02 0.02) = 0.000% HA PRO 86 - HN GLU- 50 22.62 +/- 3.47 0.001% * 0.4867% (0.95 0.02 0.02) = 0.000% HB THR 24 - HN GLU- 50 24.28 +/- 3.66 0.001% * 0.0998% (0.20 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLU- 50 26.37 +/- 5.10 0.000% * 0.0883% (0.17 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 730 (3.96, 8.34, 118.74 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 2.11, residual support = 3.71: HD3 PRO 52 - HN GLU- 50 5.97 +/- 0.42 17.722% * 90.2237% (0.62 2.43 4.42) = 82.612% kept HA ILE 48 - HN GLU- 50 4.64 +/- 0.89 64.833% * 4.9932% (0.13 0.63 0.35) = 16.726% kept HA ALA 93 - HN GLU- 50 9.51 +/- 2.90 6.718% * 1.1665% (0.98 0.02 0.02) = 0.405% HB THR 95 - HN GLU- 50 9.96 +/- 3.76 7.512% * 0.3272% (0.27 0.02 0.02) = 0.127% HA LYS+ 44 - HN GLU- 50 9.42 +/- 1.57 1.515% * 1.1582% (0.97 0.02 0.02) = 0.091% HA1 GLY 92 - HN GLU- 50 11.39 +/- 2.79 1.429% * 0.3272% (0.27 0.02 0.02) = 0.024% HB3 SER 77 - HN GLU- 50 14.11 +/- 2.58 0.268% * 1.1376% (0.96 0.02 0.02) = 0.016% HA1 GLY 114 - HN GLU- 50 31.60 +/- 6.55 0.002% * 0.6663% (0.56 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 1 structures by 0.10 A, kept. Peak 731 (8.33, 8.34, 118.74 ppm): 1 diagonal assignment: * HN GLU- 50 - HN GLU- 50 (0.83) kept Peak 732 (4.07, 8.34, 118.74 ppm): 7 chemical-shift based assignments, quality = 0.954, support = 3.12, residual support = 3.08: * HB2 SER 49 - HN GLU- 50 3.50 +/- 0.91 91.147% * 68.8329% (0.97 3.14 3.04) = 96.508% kept HD3 PRO 52 - HN GLU- 50 5.97 +/- 0.42 7.539% * 30.0622% (0.55 2.43 4.42) = 3.486% kept HA LYS+ 44 - HN GLU- 50 9.42 +/- 1.57 0.663% * 0.3663% (0.81 0.02 0.02) = 0.004% HA LYS+ 63 - HN GLU- 50 12.98 +/- 1.76 0.133% * 0.3732% (0.83 0.02 0.02) = 0.001% HA ALA 70 - HN GLU- 50 11.85 +/- 3.09 0.318% * 0.0782% (0.17 0.02 0.02) = 0.000% HB3 SER 77 - HN GLU- 50 14.11 +/- 2.58 0.182% * 0.1349% (0.30 0.02 0.02) = 0.000% HB3 SER 85 - HN GLU- 50 19.13 +/- 4.30 0.018% * 0.1524% (0.34 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 733 (1.53, 8.23, 118.79 ppm): 36 chemical-shift based assignments, quality = 0.839, support = 2.0, residual support = 13.9: * QG2 VAL 80 - HN LYS+ 81 3.88 +/- 0.51 67.856% * 87.5441% (0.86 2.00 14.13) = 97.644% kept HG LEU 43 - HN GLU- 45 4.62 +/- 0.09 26.768% * 5.3094% (0.05 1.98 3.95) = 2.336% kept QG2 VAL 80 - HN THR 106 12.30 +/- 3.81 1.116% * 0.4466% (0.44 0.02 0.02) = 0.008% HG LEU 43 - HN THR 106 22.75 +/- 5.77 0.660% * 0.2709% (0.26 0.02 0.02) = 0.003% HB3 LEU 90 - HN THR 106 20.03 +/- 6.68 1.332% * 0.1242% (0.12 0.02 0.02) = 0.003% HG13 ILE 29 - HN THR 106 21.33 +/- 8.02 0.363% * 0.1676% (0.16 0.02 0.02) = 0.001% HG3 LYS+ 72 - HN LYS+ 81 13.69 +/- 3.61 0.197% * 0.2705% (0.26 0.02 0.02) = 0.001% HG3 LYS+ 72 - HN THR 106 13.03 +/- 3.29 0.320% * 0.1378% (0.13 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN THR 106 10.06 +/- 1.24 0.342% * 0.1242% (0.12 0.02 0.97) = 0.001% HB3 LEU 90 - HN LYS+ 81 14.73 +/- 3.39 0.095% * 0.2437% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN LYS+ 81 13.49 +/- 2.94 0.117% * 0.1951% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN THR 106 13.14 +/- 2.80 0.181% * 0.0994% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN LYS+ 81 19.23 +/- 6.32 0.049% * 0.2437% (0.24 0.02 0.02) = 0.000% HG LEU 74 - HN THR 106 12.07 +/- 1.59 0.135% * 0.0695% (0.07 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 81 13.33 +/- 1.31 0.057% * 0.1365% (0.13 0.02 0.02) = 0.000% HG LEU 9 - HN THR 106 22.48 +/- 6.29 0.017% * 0.4005% (0.39 0.02 0.02) = 0.000% QG2 THR 24 - HN LYS+ 81 26.67 +/- 6.31 0.015% * 0.4266% (0.42 0.02 0.02) = 0.000% HB3 LEU 9 - HN THR 106 21.66 +/- 6.44 0.045% * 0.1242% (0.12 0.02 0.02) = 0.000% HG LEU 9 - HN LYS+ 81 23.88 +/- 5.35 0.005% * 0.7861% (0.77 0.02 0.02) = 0.000% HB3 LEU 23 - HN THR 106 25.42 +/- 7.52 0.010% * 0.3730% (0.36 0.02 0.02) = 0.000% HB3 LEU 23 - HN GLU- 45 20.44 +/- 4.83 0.038% * 0.0739% (0.07 0.02 0.02) = 0.000% HB3 LEU 9 - HN LYS+ 81 23.02 +/- 5.72 0.010% * 0.2437% (0.24 0.02 0.02) = 0.000% QG2 THR 24 - HN THR 106 22.94 +/- 6.93 0.011% * 0.2174% (0.21 0.02 0.02) = 0.000% HG LEU 9 - HN GLU- 45 24.95 +/- 7.09 0.022% * 0.0793% (0.08 0.02 0.02) = 0.000% HB3 LEU 9 - HN GLU- 45 24.71 +/- 6.87 0.065% * 0.0246% (0.02 0.02 0.02) = 0.000% HB3 LEU 23 - HN LYS+ 81 29.76 +/- 6.12 0.002% * 0.7321% (0.72 0.02 0.02) = 0.000% HB3 LEU 90 - HN GLU- 45 21.21 +/- 4.80 0.050% * 0.0246% (0.02 0.02 0.02) = 0.000% QG2 VAL 80 - HN GLU- 45 20.08 +/- 3.74 0.013% * 0.0884% (0.09 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 45 16.70 +/- 3.54 0.033% * 0.0332% (0.03 0.02 0.02) = 0.000% QG2 THR 24 - HN GLU- 45 20.35 +/- 3.56 0.016% * 0.0431% (0.04 0.02 0.02) = 0.000% HG LEU 43 - HN LYS+ 81 26.68 +/- 3.93 0.001% * 0.5316% (0.52 0.02 0.02) = 0.000% HG13 ILE 29 - HN LYS+ 81 26.57 +/- 3.97 0.001% * 0.3290% (0.32 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 45 14.97 +/- 2.15 0.034% * 0.0138% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN GLU- 45 18.75 +/- 3.85 0.012% * 0.0273% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN GLU- 45 18.29 +/- 3.42 0.011% * 0.0197% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN GLU- 45 27.34 +/- 5.36 0.002% * 0.0246% (0.02 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 734 (4.50, 8.23, 118.79 ppm): 24 chemical-shift based assignments, quality = 0.576, support = 1.29, residual support = 4.13: HA ASN 76 - HN LYS+ 81 5.96 +/- 1.65 26.986% * 39.8349% (0.74 1.00 2.28) = 67.496% kept HB THR 46 - HN GLU- 45 4.81 +/- 0.58 46.559% * 8.4296% (0.07 2.28 10.51) = 24.642% kept HA SER 77 - HN LYS+ 81 8.67 +/- 1.20 2.180% * 42.9079% (0.86 0.94 0.02) = 5.872% kept HA SER 77 - HN THR 106 9.70 +/- 5.21 12.820% * 1.8469% (0.44 0.08 0.02) = 1.487% kept HA ASN 76 - HN THR 106 11.58 +/- 4.47 3.450% * 1.7996% (0.38 0.09 0.02) = 0.390% HA LYS+ 55 - HN THR 106 14.24 +/- 4.35 3.210% * 0.3736% (0.35 0.02 0.02) = 0.075% HA ALA 103 - HN THR 106 7.81 +/- 0.89 3.044% * 0.0720% (0.07 0.02 0.02) = 0.014% HA VAL 73 - HN THR 106 11.81 +/- 3.02 0.510% * 0.2047% (0.19 0.02 0.02) = 0.007% HA VAL 73 - HN LYS+ 81 12.46 +/- 1.99 0.258% * 0.4018% (0.38 0.02 0.02) = 0.007% HA LYS+ 55 - HN LYS+ 81 18.99 +/- 3.91 0.117% * 0.7333% (0.69 0.02 0.02) = 0.005% HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 0.222% * 0.1268% (0.12 0.02 0.02) = 0.002% HB THR 46 - HN THR 106 21.22 +/- 5.59 0.066% * 0.3736% (0.35 0.02 0.02) = 0.002% HA ALA 103 - HN LYS+ 81 16.21 +/- 3.34 0.118% * 0.1413% (0.13 0.02 0.02) = 0.001% HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 0.048% * 0.2488% (0.23 0.02 0.02) = 0.001% HA LYS+ 55 - HN GLU- 45 14.50 +/- 2.70 0.113% * 0.0740% (0.07 0.02 0.02) = 0.001% HD3 PRO 52 - HN GLU- 45 13.48 +/- 1.50 0.101% * 0.0251% (0.02 0.02 0.02) = 0.000% HB THR 46 - HN LYS+ 81 25.14 +/- 3.61 0.003% * 0.7333% (0.69 0.02 0.02) = 0.000% HA SER 77 - HN GLU- 45 22.17 +/- 3.85 0.020% * 0.0924% (0.09 0.02 0.02) = 0.000% HA ALA 103 - HN GLU- 45 18.00 +/- 3.33 0.130% * 0.0143% (0.01 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 45 16.97 +/- 2.21 0.035% * 0.0405% (0.04 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 45 21.83 +/- 3.34 0.010% * 0.0802% (0.08 0.02 0.02) = 0.000% HA CYS 123 - HN LYS+ 81 47.09 +/-11.00 0.001% * 0.8976% (0.84 0.02 0.02) = 0.000% HA CYS 123 - HN THR 106 42.37 +/- 7.81 0.000% * 0.4574% (0.43 0.02 0.02) = 0.000% HA CYS 123 - HN GLU- 45 53.89 +/-14.66 0.000% * 0.0906% (0.08 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.03 A, kept. Peak 735 (2.25, 8.23, 118.79 ppm): 24 chemical-shift based assignments, quality = 0.85, support = 4.16, residual support = 14.1: * HB VAL 80 - HN LYS+ 81 3.67 +/- 0.48 90.651% * 97.3201% (0.85 4.16 14.13) = 99.983% kept HB VAL 80 - HN THR 106 15.12 +/- 4.71 4.004% * 0.2383% (0.43 0.02 0.02) = 0.011% HG3 GLU- 75 - HN LYS+ 81 9.47 +/- 1.67 1.347% * 0.1940% (0.35 0.02 0.02) = 0.003% HG2 GLU- 56 - HN GLU- 45 15.24 +/- 3.73 2.204% * 0.0346% (0.06 0.02 0.02) = 0.001% HA1 GLY 58 - HN THR 106 17.40 +/- 5.01 0.549% * 0.1014% (0.18 0.02 0.02) = 0.001% HG2 GLU- 56 - HN THR 106 16.40 +/- 5.18 0.279% * 0.1746% (0.32 0.02 0.02) = 0.001% HG3 GLU- 75 - HN THR 106 12.06 +/- 3.58 0.305% * 0.0989% (0.18 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 0.115% * 0.1269% (0.23 0.02 0.02) = 0.000% HB3 PRO 52 - HN THR 106 13.11 +/- 2.81 0.201% * 0.0535% (0.10 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 0.021% * 0.2490% (0.45 0.02 0.02) = 0.000% HG3 GLU- 10 - HN LYS+ 81 21.36 +/- 5.32 0.009% * 0.3242% (0.59 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 45 12.65 +/- 2.87 0.135% * 0.0201% (0.04 0.02 0.02) = 0.000% HG3 GLU- 10 - HN THR 106 20.65 +/- 4.53 0.014% * 0.1652% (0.30 0.02 0.02) = 0.000% HG2 GLU- 56 - HN LYS+ 81 20.76 +/- 3.91 0.006% * 0.3427% (0.62 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 81 16.22 +/- 2.29 0.015% * 0.1051% (0.19 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 45 13.48 +/- 1.50 0.052% * 0.0251% (0.05 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 45 14.01 +/- 2.42 0.063% * 0.0106% (0.02 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 81 22.37 +/- 3.62 0.003% * 0.1990% (0.36 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 45 22.89 +/- 5.29 0.012% * 0.0327% (0.06 0.02 0.02) = 0.000% HG3 MET 118 - HN LYS+ 81 36.05 +/- 9.50 0.004% * 0.0728% (0.13 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 45 20.54 +/- 3.50 0.005% * 0.0196% (0.04 0.02 0.02) = 0.000% HB VAL 80 - HN GLU- 45 24.83 +/- 4.07 0.002% * 0.0472% (0.09 0.02 0.02) = 0.000% HG3 MET 118 - HN THR 106 30.51 +/- 5.95 0.001% * 0.0371% (0.07 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 45 43.35 +/-12.20 0.002% * 0.0073% (0.01 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 736 (4.27, 8.23, 118.79 ppm): 51 chemical-shift based assignments, quality = 0.211, support = 4.22, residual support = 27.4: O HA THR 106 - HN THR 106 2.91 +/- 0.04 97.275% * 49.1201% (0.21 4.25 27.55) = 99.287% kept HA ARG+ 84 - HN LYS+ 81 6.51 +/- 0.62 0.982% * 34.2329% (0.84 0.75 4.22) = 0.698% HA SER 85 - HN LYS+ 81 9.13 +/- 1.18 0.232% * 0.8597% (0.79 0.02 0.02) = 0.004% HA GLU- 75 - HN LYS+ 81 9.20 +/- 1.16 0.133% * 0.8810% (0.81 0.02 0.02) = 0.002% HD3 PRO 59 - HN THR 106 17.99 +/- 4.94 0.177% * 0.4380% (0.40 0.02 0.02) = 0.002% HA PRO 52 - HN THR 106 13.56 +/- 3.08 0.100% * 0.4380% (0.40 0.02 0.02) = 0.001% HA LYS+ 108 - HN THR 106 8.55 +/- 0.79 0.207% * 0.1781% (0.16 0.02 0.97) = 0.001% HA GLU- 75 - HN THR 106 11.66 +/- 3.07 0.073% * 0.4489% (0.41 0.02 0.02) = 0.001% HA GLU- 18 - HN THR 106 14.72 +/- 4.48 0.061% * 0.3964% (0.36 0.02 0.02) = 0.001% HA ALA 91 - HN LYS+ 81 14.82 +/- 3.88 0.026% * 0.8352% (0.77 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 81 12.46 +/- 1.99 0.034% * 0.5677% (0.52 0.02 0.02) = 0.000% HA VAL 73 - HN THR 106 11.81 +/- 3.02 0.065% * 0.2892% (0.27 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 106 15.71 +/- 4.90 0.049% * 0.3626% (0.33 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 81 15.62 +/- 4.05 0.035% * 0.4533% (0.42 0.02 0.02) = 0.000% HA LEU 90 - HN LYS+ 81 14.41 +/- 3.36 0.030% * 0.2874% (0.26 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 45 12.93 +/- 2.97 0.074% * 0.0907% (0.08 0.02 0.02) = 0.000% HA LEU 90 - HN THR 106 19.97 +/- 5.72 0.043% * 0.1465% (0.13 0.02 0.02) = 0.000% HA PRO 59 - HN THR 106 19.86 +/- 5.06 0.038% * 0.1619% (0.15 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 45 14.78 +/- 3.19 0.082% * 0.0718% (0.07 0.02 0.02) = 0.000% HA ARG+ 84 - HN THR 106 17.31 +/- 4.92 0.010% * 0.4651% (0.43 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 0.024% * 0.1949% (0.18 0.02 0.02) = 0.000% HA VAL 65 - HN THR 106 20.67 +/- 4.86 0.010% * 0.4579% (0.42 0.02 0.02) = 0.000% HA HIS+ 4 - HN LYS+ 81 26.49 +/- 7.73 0.009% * 0.4900% (0.45 0.02 0.02) = 0.000% HA SER 85 - HN THR 106 19.29 +/- 5.16 0.009% * 0.4380% (0.40 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 45 12.57 +/- 3.10 0.041% * 0.0785% (0.07 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 45 13.53 +/- 3.98 0.036% * 0.0868% (0.08 0.02 0.02) = 0.000% HA ALA 91 - HN THR 106 19.08 +/- 4.34 0.007% * 0.4256% (0.39 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 81 22.80 +/- 4.67 0.003% * 0.8988% (0.83 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 81 17.26 +/- 2.00 0.003% * 0.8597% (0.79 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 0.006% * 0.3825% (0.35 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 81 22.57 +/- 4.21 0.002% * 0.8597% (0.79 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 45 12.75 +/- 2.25 0.023% * 0.0868% (0.08 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 81 18.55 +/- 5.24 0.005% * 0.3495% (0.32 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 81 18.64 +/- 2.30 0.002% * 0.7779% (0.72 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 45 18.35 +/- 4.85 0.018% * 0.0843% (0.08 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 45 14.49 +/- 3.65 0.044% * 0.0321% (0.03 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 81 20.90 +/- 3.74 0.002% * 0.7117% (0.66 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 45 13.48 +/- 1.50 0.012% * 0.0386% (0.04 0.02 0.02) = 0.000% HA HIS+ 4 - HN THR 106 24.37 +/- 7.02 0.002% * 0.2497% (0.23 0.02 0.02) = 0.000% HA2 GLY 114 - HN THR 106 21.63 +/- 3.64 0.001% * 0.3070% (0.28 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 45 19.31 +/- 3.33 0.003% * 0.0889% (0.08 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 45 22.43 +/- 4.78 0.005% * 0.0457% (0.04 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 81 24.22 +/- 4.29 0.001% * 0.3177% (0.29 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 45 16.97 +/- 2.21 0.004% * 0.0573% (0.05 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 81 28.33 +/- 6.58 0.000% * 0.6025% (0.55 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 45 21.08 +/- 4.75 0.004% * 0.0290% (0.03 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 45 24.78 +/- 3.93 0.000% * 0.0921% (0.08 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 45 25.61 +/- 4.13 0.000% * 0.0868% (0.08 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 45 36.19 +/- 9.36 0.000% * 0.0608% (0.06 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 45 26.86 +/- 5.43 0.001% * 0.0353% (0.03 0.02 0.02) = 0.000% HA HIS+ 4 - HN GLU- 45 27.86 +/- 6.00 0.000% * 0.0494% (0.05 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 737 (2.49, 8.23, 118.79 ppm): 18 chemical-shift based assignments, quality = 0.857, support = 2.0, residual support = 6.82: * O HB3 LYS+ 81 - HN LYS+ 81 3.09 +/- 0.43 98.547% * 94.7215% (0.86 2.00 6.83) = 99.996% kept HB3 LYS+ 81 - HN THR 106 16.28 +/- 4.72 0.429% * 0.4831% (0.44 0.02 0.02) = 0.002% HA1 GLY 58 - HN THR 106 17.40 +/- 5.01 0.197% * 0.4254% (0.38 0.02 0.02) = 0.001% HG3 PRO 35 - HN GLU- 45 11.86 +/- 3.46 0.396% * 0.0905% (0.08 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 0.050% * 0.3406% (0.31 0.02 0.02) = 0.000% HB VAL 40 - HN GLU- 45 8.70 +/- 0.46 0.255% * 0.0393% (0.04 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 0.012% * 0.6685% (0.60 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 45 12.65 +/- 2.87 0.053% * 0.0843% (0.08 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 45 13.48 +/- 1.50 0.021% * 0.0675% (0.06 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 81 22.37 +/- 3.62 0.002% * 0.8349% (0.76 0.02 0.02) = 0.000% HG3 PRO 35 - HN THR 106 25.75 +/- 6.70 0.002% * 0.4570% (0.41 0.02 0.02) = 0.000% HB VAL 40 - HN THR 106 27.67 +/- 6.19 0.005% * 0.1986% (0.18 0.02 0.02) = 0.000% HB2 ASP- 36 - HN GLU- 45 13.11 +/- 2.18 0.031% * 0.0129% (0.01 0.02 0.02) = 0.000% HG3 PRO 35 - HN LYS+ 81 30.18 +/- 3.13 0.000% * 0.8969% (0.81 0.02 0.02) = 0.000% HB VAL 40 - HN LYS+ 81 31.45 +/- 4.77 0.000% * 0.3898% (0.35 0.02 0.02) = 0.000% HB2 ASP- 36 - HN THR 106 27.52 +/- 6.93 0.001% * 0.0654% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN GLU- 45 26.93 +/- 3.94 0.000% * 0.0957% (0.09 0.02 0.02) = 0.000% HB2 ASP- 36 - HN LYS+ 81 32.00 +/- 3.90 0.000% * 0.1283% (0.12 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 738 (1.98, 8.23, 118.79 ppm): 36 chemical-shift based assignments, quality = 0.143, support = 4.49, residual support = 24.9: HB VAL 105 - HN THR 106 4.20 +/- 0.28 83.938% * 30.1528% (0.12 4.73 27.25) = 91.108% kept HG3 PRO 104 - HN THR 106 7.37 +/- 0.85 4.124% * 42.6121% (0.33 2.43 0.16) = 6.327% kept HB2 LYS+ 108 - HN THR 106 7.85 +/- 0.90 3.138% * 21.9470% (0.43 0.97 0.97) = 2.479% kept HG2 PRO 86 - HN LYS+ 81 10.75 +/- 2.67 5.423% * 0.3378% (0.32 0.02 0.02) = 0.066% HG3 PRO 104 - HN LYS+ 81 13.48 +/- 2.61 0.171% * 0.6878% (0.66 0.02 0.02) = 0.004% HB3 GLU- 75 - HN LYS+ 81 10.07 +/- 1.59 0.816% * 0.1396% (0.13 0.02 0.02) = 0.004% HB3 GLU- 109 - HN THR 106 10.42 +/- 1.85 0.667% * 0.1275% (0.12 0.02 0.02) = 0.003% HB2 LYS+ 108 - HN LYS+ 81 18.06 +/- 4.93 0.057% * 0.8920% (0.85 0.02 0.02) = 0.002% HB VAL 105 - HN LYS+ 81 14.47 +/- 4.13 0.198% * 0.2502% (0.24 0.02 0.02) = 0.002% HB3 GLU- 75 - HN THR 106 11.57 +/- 3.18 0.423% * 0.0712% (0.07 0.02 0.02) = 0.001% HD3 PRO 52 - HN THR 106 12.99 +/- 1.88 0.181% * 0.1576% (0.15 0.02 0.02) = 0.001% HD3 PRO 52 - HN LYS+ 81 15.36 +/- 1.48 0.040% * 0.3094% (0.29 0.02 0.02) = 0.000% HB3 GLU- 109 - HN LYS+ 81 19.19 +/- 6.02 0.047% * 0.2502% (0.24 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN THR 106 17.05 +/- 3.95 0.082% * 0.1415% (0.13 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN LYS+ 81 17.92 +/- 4.26 0.040% * 0.2778% (0.26 0.02 0.02) = 0.000% HG2 PRO 86 - HN THR 106 21.44 +/- 4.99 0.059% * 0.1721% (0.16 0.02 0.02) = 0.000% HB VAL 13 - HN LYS+ 81 16.91 +/- 3.71 0.037% * 0.1781% (0.17 0.02 0.02) = 0.000% HB VAL 13 - HN THR 106 16.08 +/- 2.97 0.056% * 0.0908% (0.09 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 45 13.48 +/- 1.50 0.097% * 0.0312% (0.03 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 81 26.09 +/- 5.09 0.016% * 0.1576% (0.15 0.02 0.02) = 0.000% HG3 PRO 104 - HN GLU- 45 17.89 +/- 2.90 0.037% * 0.0694% (0.07 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 45 20.64 +/- 4.32 0.086% * 0.0253% (0.02 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 45 14.09 +/- 2.36 0.108% * 0.0159% (0.02 0.02 0.02) = 0.000% HG3 PRO 116 - HN THR 106 23.85 +/- 4.56 0.017% * 0.0803% (0.08 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 45 19.10 +/- 4.18 0.041% * 0.0280% (0.03 0.02 0.02) = 0.000% HG2 GLU- 64 - HN THR 106 23.38 +/- 4.96 0.014% * 0.0803% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN GLU- 45 25.76 +/- 5.38 0.011% * 0.0900% (0.09 0.02 0.02) = 0.000% HG3 PRO 116 - HN LYS+ 81 30.12 +/- 7.57 0.004% * 0.1576% (0.15 0.02 0.02) = 0.000% HB VAL 13 - HN GLU- 45 18.19 +/- 3.15 0.022% * 0.0180% (0.02 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 45 37.88 +/-10.82 0.021% * 0.0159% (0.02 0.02 0.02) = 0.000% HB VAL 122 - HN LYS+ 81 45.35 +/-11.14 0.001% * 0.2244% (0.21 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 45 19.54 +/- 2.98 0.014% * 0.0141% (0.01 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 45 28.61 +/- 6.35 0.006% * 0.0253% (0.02 0.02 0.02) = 0.000% HB VAL 122 - HN THR 106 40.67 +/- 8.22 0.001% * 0.1143% (0.11 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 45 27.97 +/- 4.90 0.002% * 0.0341% (0.03 0.02 0.02) = 0.000% HB VAL 122 - HN GLU- 45 52.49 +/-15.08 0.002% * 0.0226% (0.02 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 739 (0.94, 8.23, 118.79 ppm): 36 chemical-shift based assignments, quality = 0.437, support = 3.92, residual support = 27.2: * QG1 VAL 105 - HN THR 106 3.86 +/- 0.42 77.552% * 88.2812% (0.44 3.92 27.25) = 99.921% kept QG2 VAL 73 - HN THR 106 9.07 +/- 3.17 5.903% * 0.2728% (0.26 0.02 0.02) = 0.024% QG2 VAL 73 - HN LYS+ 81 9.72 +/- 2.18 2.264% * 0.5355% (0.52 0.02 0.02) = 0.018% QG1 VAL 105 - HN LYS+ 81 12.33 +/- 3.47 0.631% * 0.8829% (0.86 0.02 0.02) = 0.008% QG2 VAL 62 - HN GLU- 45 8.58 +/- 2.39 7.134% * 0.0744% (0.07 0.02 0.02) = 0.008% QD1 LEU 17 - HN THR 106 9.88 +/- 2.34 0.812% * 0.4489% (0.44 0.02 0.02) = 0.005% HG12 ILE 68 - HN THR 106 13.90 +/- 3.29 0.779% * 0.3438% (0.33 0.02 0.02) = 0.004% QD1 ILE 100 - HN THR 106 10.00 +/- 2.52 1.929% * 0.0726% (0.07 0.02 0.02) = 0.002% QG2 ILE 29 - HN THR 106 17.27 +/- 6.37 0.388% * 0.3438% (0.33 0.02 0.02) = 0.002% QD1 LEU 17 - HN LYS+ 81 11.58 +/- 1.28 0.139% * 0.8809% (0.86 0.02 0.02) = 0.002% QG2 VAL 99 - HN LYS+ 81 15.00 +/- 3.56 0.211% * 0.5711% (0.55 0.02 0.02) = 0.002% HG12 ILE 29 - HN THR 106 20.92 +/- 7.73 0.165% * 0.3902% (0.38 0.02 0.02) = 0.001% QG2 VAL 62 - HN THR 106 16.29 +/- 4.36 0.164% * 0.3757% (0.36 0.02 0.02) = 0.001% HG LEU 74 - HN THR 106 12.07 +/- 1.59 0.142% * 0.2975% (0.29 0.02 0.02) = 0.001% HG3 LYS+ 63 - HN GLU- 45 11.28 +/- 3.30 0.682% * 0.0576% (0.06 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 81 13.33 +/- 1.31 0.061% * 0.5838% (0.57 0.02 0.02) = 0.001% QD1 LEU 17 - HN GLU- 45 12.52 +/- 2.46 0.241% * 0.0889% (0.09 0.02 0.02) = 0.000% HG12 ILE 68 - HN LYS+ 81 15.95 +/- 2.10 0.025% * 0.6747% (0.66 0.02 0.02) = 0.000% QG2 VAL 99 - HN THR 106 13.93 +/- 1.67 0.057% * 0.2910% (0.28 0.02 0.02) = 0.000% QG2 VAL 99 - HN GLU- 45 15.94 +/- 3.91 0.284% * 0.0576% (0.06 0.02 0.02) = 0.000% QD1 ILE 100 - HN LYS+ 81 14.75 +/- 3.55 0.111% * 0.1424% (0.14 0.02 0.02) = 0.000% QG2 VAL 62 - HN LYS+ 81 19.27 +/- 3.40 0.008% * 0.7375% (0.72 0.02 0.02) = 0.000% QG2 ILE 29 - HN GLU- 45 13.81 +/- 2.96 0.079% * 0.0681% (0.07 0.02 0.02) = 0.000% HG12 ILE 68 - HN GLU- 45 14.65 +/- 2.59 0.065% * 0.0681% (0.07 0.02 0.02) = 0.000% QG2 VAL 73 - HN GLU- 45 15.00 +/- 2.78 0.058% * 0.0540% (0.05 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLU- 45 17.39 +/- 3.62 0.034% * 0.0891% (0.09 0.02 0.02) = 0.000% QG2 ILE 29 - HN LYS+ 81 21.63 +/- 2.94 0.004% * 0.6747% (0.66 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 45 14.97 +/- 2.15 0.035% * 0.0589% (0.06 0.02 0.02) = 0.000% HG12 ILE 29 - HN GLU- 45 16.49 +/- 3.43 0.022% * 0.0773% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN THR 106 23.68 +/- 4.87 0.004% * 0.2910% (0.28 0.02 0.02) = 0.000% HG12 ILE 29 - HN LYS+ 81 26.07 +/- 4.09 0.002% * 0.7658% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN LYS+ 81 26.62 +/- 4.63 0.001% * 0.5711% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN GLU- 45 48.50 +/-14.70 0.005% * 0.0540% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN THR 106 37.04 +/- 7.29 0.001% * 0.2728% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN LYS+ 81 42.10 +/- 9.56 0.000% * 0.5355% (0.52 0.02 0.02) = 0.000% QD1 ILE 100 - HN GLU- 45 19.00 +/- 3.33 0.009% * 0.0144% (0.01 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.01 A, kept. Peak 740 (1.44, 8.23, 118.79 ppm): 30 chemical-shift based assignments, quality = 0.0464, support = 2.32, residual support = 7.46: HD3 LYS+ 44 - HN GLU- 45 5.27 +/- 0.43 23.690% * 43.8470% (0.05 2.73 8.82) = 78.306% kept QB ALA 42 - HN GLU- 45 4.44 +/- 0.24 61.232% * 4.2072% (0.01 0.96 2.85) = 19.421% kept HG LEU 90 - HN THR 106 20.04 +/- 7.33 5.746% * 2.8613% (0.44 0.02 0.02) = 1.239% kept HG LEU 90 - HN LYS+ 81 14.20 +/- 4.32 0.933% * 5.6158% (0.86 0.02 0.02) = 0.395% HD3 LYS+ 44 - HN THR 106 22.97 +/- 5.39 2.052% * 1.6236% (0.25 0.02 0.02) = 0.251% HG3 LYS+ 108 - HN THR 106 9.26 +/- 1.07 1.003% * 1.6236% (0.25 0.02 0.97) = 0.123% HG3 LYS+ 55 - HN THR 106 13.49 +/- 4.47 0.632% * 2.5718% (0.39 0.02 0.02) = 0.123% HG3 LYS+ 55 - HN LYS+ 81 18.61 +/- 3.90 0.073% * 5.0476% (0.77 0.02 0.02) = 0.028% QG2 THR 38 - HN GLU- 45 8.61 +/- 1.15 2.588% * 0.1124% (0.02 0.02 0.02) = 0.022% HB3 LYS+ 60 - HN GLU- 45 13.46 +/- 3.44 0.378% * 0.5667% (0.09 0.02 0.02) = 0.016% HG LEU 74 - HN THR 106 12.07 +/- 1.59 0.219% * 0.9578% (0.15 0.02 0.02) = 0.016% HG LEU 74 - HN LYS+ 81 13.33 +/- 1.31 0.106% * 1.8798% (0.29 0.02 0.02) = 0.015% HG3 LYS+ 108 - HN LYS+ 81 19.21 +/- 5.63 0.044% * 3.1865% (0.49 0.02 0.02) = 0.011% QB ALA 37 - HN GLU- 45 10.15 +/- 1.70 0.853% * 0.1124% (0.02 0.02 0.02) = 0.007% HD3 LYS+ 113 - HN THR 106 20.24 +/- 3.54 0.023% * 2.4875% (0.38 0.02 0.02) = 0.004% HG3 LYS+ 55 - HN GLU- 45 15.75 +/- 3.24 0.099% * 0.5093% (0.08 0.02 0.02) = 0.004% HB3 LYS+ 60 - HN THR 106 22.33 +/- 4.43 0.017% * 2.8613% (0.44 0.02 0.02) = 0.004% HD3 LYS+ 113 - HN LYS+ 81 27.42 +/- 6.47 0.008% * 4.8821% (0.74 0.02 0.02) = 0.003% QG2 THR 38 - HN THR 106 22.10 +/- 5.47 0.059% * 0.5675% (0.09 0.02 0.02) = 0.003% HG LEU 90 - HN GLU- 45 21.74 +/- 4.27 0.051% * 0.5667% (0.09 0.02 0.02) = 0.002% QB ALA 42 - HN THR 106 21.04 +/- 4.91 0.058% * 0.4425% (0.07 0.02 0.02) = 0.002% HB3 LYS+ 60 - HN LYS+ 81 26.02 +/- 4.70 0.004% * 5.6158% (0.86 0.02 0.02) = 0.002% HD3 LYS+ 44 - HN LYS+ 81 26.45 +/- 5.19 0.005% * 3.1865% (0.49 0.02 0.02) = 0.001% HD3 LYS+ 113 - HN GLU- 45 34.70 +/- 9.70 0.029% * 0.4926% (0.08 0.02 0.02) = 0.001% HG LEU 74 - HN GLU- 45 14.97 +/- 2.15 0.071% * 0.1897% (0.03 0.02 0.02) = 0.001% QB ALA 37 - HN THR 106 24.03 +/- 5.76 0.016% * 0.5675% (0.09 0.02 0.02) = 0.001% QB ALA 42 - HN LYS+ 81 24.65 +/- 3.16 0.003% * 0.8684% (0.13 0.02 0.02) = 0.000% QB ALA 37 - HN LYS+ 81 27.55 +/- 3.89 0.003% * 1.1138% (0.17 0.02 0.02) = 0.000% QG2 THR 38 - HN LYS+ 81 26.32 +/- 2.97 0.002% * 1.1138% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN GLU- 45 27.10 +/- 5.64 0.005% * 0.3215% (0.05 0.02 0.02) = 0.000% Distance limit 5.07 A violated in 0 structures by 0.00 A, kept. Peak 741 (7.56, 7.57, 118.56 ppm): 2 diagonal assignments: * HN VAL 65 - HN VAL 65 (0.94) kept HE21 GLN 16 - HE21 GLN 16 (0.67) kept Peak 742 (0.70, 7.57, 118.56 ppm): 24 chemical-shift based assignments, quality = 0.656, support = 2.05, residual support = 8.9: QG2 ILE 101 - HE21 GLN 16 4.76 +/- 1.94 37.354% * 65.3574% (0.75 2.27 9.27) = 71.520% kept QG2 VAL 94 - HE21 GLN 16 4.28 +/- 1.20 38.251% * 25.2086% (0.43 1.53 8.03) = 28.248% kept QG2 ILE 48 - HN VAL 65 7.38 +/- 1.60 3.503% * 0.6421% (0.83 0.02 0.02) = 0.066% QD1 ILE 68 - HE21 GLN 16 6.58 +/- 1.86 11.841% * 0.1236% (0.16 0.02 1.02) = 0.043% HG2 PRO 59 - HN VAL 65 10.08 +/- 2.80 1.608% * 0.7620% (0.99 0.02 0.02) = 0.036% QD1 ILE 19 - HE21 GLN 16 7.80 +/- 1.57 2.486% * 0.3789% (0.49 0.02 0.02) = 0.028% HG12 ILE 19 - HE21 GLN 16 8.83 +/- 2.07 2.565% * 0.3040% (0.39 0.02 0.02) = 0.023% QG2 ILE 48 - HE21 GLN 16 8.45 +/- 1.90 1.315% * 0.5217% (0.68 0.02 0.02) = 0.020% HG LEU 67 - HN VAL 65 8.68 +/- 1.13 0.355% * 0.7536% (0.98 0.02 0.02) = 0.008% HG LEU 67 - HE21 GLN 16 11.71 +/- 2.26 0.287% * 0.6123% (0.80 0.02 0.02) = 0.005% QG2 VAL 94 - HN VAL 65 12.65 +/- 2.09 0.079% * 0.4045% (0.53 0.02 0.02) = 0.001% QD1 ILE 19 - HN VAL 65 15.42 +/- 2.96 0.034% * 0.4663% (0.61 0.02 0.02) = 0.000% QG2 VAL 40 - HE21 GLN 16 17.50 +/- 3.55 0.064% * 0.2344% (0.30 0.02 0.02) = 0.000% QG2 VAL 40 - HN VAL 65 15.20 +/- 3.47 0.052% * 0.2885% (0.37 0.02 0.02) = 0.000% QD1 ILE 68 - HN VAL 65 11.20 +/- 0.74 0.087% * 0.1521% (0.20 0.02 0.02) = 0.000% QG2 ILE 101 - HN VAL 65 15.07 +/- 2.01 0.017% * 0.7097% (0.92 0.02 0.02) = 0.000% HB2 LEU 9 - HE21 GLN 16 16.29 +/- 2.65 0.016% * 0.6191% (0.80 0.02 0.02) = 0.000% HG2 PRO 59 - HE21 GLN 16 15.59 +/- 2.21 0.016% * 0.6191% (0.80 0.02 0.02) = 0.000% QD2 LEU 9 - HE21 GLN 16 14.56 +/- 2.69 0.050% * 0.1236% (0.16 0.02 0.02) = 0.000% HG12 ILE 19 - HN VAL 65 18.03 +/- 3.03 0.009% * 0.3742% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN VAL 65 49.12 +/-13.48 0.007% * 0.2373% (0.31 0.02 0.02) = 0.000% HB2 LEU 9 - HN VAL 65 27.01 +/- 5.90 0.001% * 0.7620% (0.99 0.02 0.02) = 0.000% QD2 LEU 9 - HN VAL 65 23.35 +/- 5.07 0.003% * 0.1521% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 120 - HE21 GLN 16 42.62 +/- 9.90 0.000% * 0.1928% (0.25 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 3 structures by 0.23 A, kept. Peak 743 (2.00, 7.57, 118.56 ppm): 24 chemical-shift based assignments, quality = 0.429, support = 5.91, residual support = 426.4: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 42.676% * 60.5591% (0.29 8.48 708.91) = 60.035% kept * HG2 GLU- 64 - HN VAL 65 3.58 +/- 1.15 51.339% * 33.4340% (0.65 2.07 2.06) = 39.873% kept HG3 PRO 104 - HE21 GLN 16 8.40 +/- 1.93 4.349% * 0.8419% (0.20 0.17 0.02) = 0.085% HB VAL 105 - HE21 GLN 16 11.86 +/- 2.69 0.297% * 0.3247% (0.65 0.02 0.02) = 0.002% HB2 HIS+ 14 - HE21 GLN 16 8.88 +/- 0.90 0.280% * 0.3387% (0.68 0.02 3.28) = 0.002% HB3 GLU- 75 - HE21 GLN 16 8.29 +/- 2.10 0.873% * 0.0977% (0.20 0.02 0.19) = 0.002% HB2 LYS+ 44 - HN VAL 65 12.59 +/- 3.07 0.065% * 0.1388% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 44 - HE21 GLN 16 15.61 +/- 3.91 0.076% * 0.1127% (0.23 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 65 13.52 +/- 0.95 0.015% * 0.1759% (0.35 0.02 0.02) = 0.000% HB2 LYS+ 108 - HE21 GLN 16 16.86 +/- 3.02 0.005% * 0.2944% (0.59 0.02 0.02) = 0.000% HB VAL 105 - HN VAL 65 21.14 +/- 3.71 0.004% * 0.3996% (0.80 0.02 0.02) = 0.000% HG2 PRO 86 - HE21 GLN 16 20.21 +/- 2.55 0.002% * 0.3636% (0.73 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 65 17.82 +/- 2.84 0.005% * 0.1244% (0.25 0.02 0.02) = 0.000% HG2 GLU- 64 - HE21 GLN 16 18.00 +/- 1.96 0.002% * 0.2623% (0.52 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN VAL 65 21.57 +/- 3.76 0.001% * 0.4168% (0.83 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 65 33.54 +/- 7.49 0.002% * 0.1873% (0.37 0.02 0.02) = 0.000% HG2 PRO 86 - HN VAL 65 24.60 +/- 4.98 0.001% * 0.4476% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN VAL 65 25.63 +/- 4.84 0.001% * 0.3624% (0.73 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 65 39.47 +/- 9.34 0.001% * 0.2429% (0.49 0.02 0.02) = 0.000% HB3 PRO 112 - HE21 GLN 16 23.91 +/- 5.43 0.002% * 0.1818% (0.36 0.02 0.02) = 0.000% HB3 PRO 112 - HN VAL 65 32.70 +/- 7.23 0.001% * 0.2237% (0.45 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 65 18.97 +/- 3.56 0.002% * 0.1203% (0.24 0.02 0.02) = 0.000% HB2 PRO 112 - HE21 GLN 16 24.89 +/- 5.62 0.001% * 0.1522% (0.30 0.02 0.02) = 0.000% HG2 PRO 116 - HE21 GLN 16 31.49 +/- 7.15 0.000% * 0.1974% (0.39 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.02 A, kept. Peak 744 (7.39, 7.57, 118.56 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.81) kept Reference assignment not found: HN GLU- 64 - HN VAL 65 Peak 745 (4.19, 7.57, 118.56 ppm): 26 chemical-shift based assignments, quality = 0.603, support = 5.84, residual support = 447.0: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 41.388% * 59.9252% (0.37 8.48 708.91) = 62.952% kept * O HA GLU- 64 - HN VAL 65 3.37 +/- 0.22 56.330% * 25.7276% (1.00 1.36 2.06) = 36.784% kept HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.970% * 10.5846% (0.18 3.04 3.84) = 0.261% HB3 HIS+ 14 - HE21 GLN 16 8.89 +/- 1.28 0.458% * 0.1737% (0.46 0.02 3.28) = 0.002% HA LYS+ 44 - HN VAL 65 12.42 +/- 2.58 0.207% * 0.1006% (0.27 0.02 0.02) = 0.001% HA GLU- 12 - HE21 GLN 16 10.63 +/- 1.75 0.162% * 0.0853% (0.23 0.02 0.02) = 0.000% HB3 SER 49 - HE21 GLN 16 10.43 +/- 1.57 0.140% * 0.0765% (0.20 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.113% * 0.0817% (0.22 0.02 0.02) = 0.000% HA ALA 42 - HN VAL 65 13.67 +/- 3.40 0.084% * 0.0747% (0.20 0.02 0.02) = 0.000% HA ALA 11 - HE21 GLN 16 12.21 +/- 1.58 0.043% * 0.1376% (0.36 0.02 0.02) = 0.000% HA ASP- 82 - HE21 GLN 16 14.97 +/- 2.69 0.018% * 0.2752% (0.73 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 65 13.08 +/- 2.16 0.041% * 0.0942% (0.25 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 65 13.52 +/- 0.95 0.016% * 0.1740% (0.46 0.02 0.02) = 0.000% HA GLU- 64 - HE21 GLN 16 17.57 +/- 1.86 0.004% * 0.3068% (0.81 0.02 0.02) = 0.000% HA GLU- 109 - HE21 GLN 16 19.17 +/- 3.71 0.004% * 0.1985% (0.52 0.02 0.02) = 0.000% HA ALA 42 - HE21 GLN 16 17.06 +/- 2.80 0.009% * 0.0607% (0.16 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 65 16.38 +/- 1.97 0.005% * 0.0858% (0.23 0.02 0.02) = 0.000% HA ASP- 82 - HN VAL 65 22.65 +/- 3.73 0.001% * 0.3387% (0.90 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN VAL 65 21.51 +/- 4.17 0.002% * 0.2138% (0.57 0.02 0.02) = 0.000% HA LYS+ 110 - HE21 GLN 16 21.06 +/- 4.17 0.003% * 0.0683% (0.18 0.02 0.02) = 0.000% HA GLU- 109 - HN VAL 65 28.60 +/- 5.74 0.001% * 0.2443% (0.65 0.02 0.02) = 0.000% HA ALA 11 - HN VAL 65 24.24 +/- 3.54 0.001% * 0.1693% (0.45 0.02 0.02) = 0.000% HA GLU- 12 - HN VAL 65 22.95 +/- 4.04 0.001% * 0.1050% (0.28 0.02 0.02) = 0.000% HA LYS+ 110 - HN VAL 65 30.51 +/- 5.52 0.000% * 0.0841% (0.22 0.02 0.02) = 0.000% HA MET 126 - HN VAL 65 62.48 +/-14.57 0.000% * 0.3387% (0.90 0.02 0.02) = 0.000% HA MET 126 - HE21 GLN 16 56.16 +/-11.41 0.000% * 0.2752% (0.73 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.27, 7.57, 118.56 ppm): 34 chemical-shift based assignments, quality = 0.672, support = 4.67, residual support = 360.9: * O HA VAL 65 - HN VAL 65 2.92 +/- 0.01 64.701% * 15.5684% (1.00 1.27 1.29) = 48.530% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 28.167% * 34.4985% (0.33 8.48 708.91) = 46.815% kept HA PRO 52 - HE21 GLN 16 6.44 +/- 1.51 3.790% * 21.9175% (0.80 2.22 708.91) = 4.002% kept HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.431% * 19.1892% (0.51 3.04 3.84) = 0.399% HA GLU- 18 - HE21 GLN 16 6.91 +/- 1.16 1.106% * 4.4737% (0.56 0.65 7.50) = 0.238% HD3 PRO 59 - HN VAL 65 9.22 +/- 2.33 0.775% * 0.2434% (0.99 0.02 0.02) = 0.009% HA GLU- 56 - HN VAL 65 9.64 +/- 2.89 0.418% * 0.1489% (0.61 0.02 0.02) = 0.003% HA GLU- 75 - HE21 GLN 16 8.28 +/- 1.75 0.312% * 0.1666% (0.68 0.02 0.19) = 0.003% HA PRO 52 - HN VAL 65 11.04 +/- 1.99 0.037% * 0.2434% (0.99 0.02 0.02) = 0.000% HA PRO 59 - HN VAL 65 9.91 +/- 2.15 0.135% * 0.0547% (0.22 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 65 15.94 +/- 4.91 0.016% * 0.2407% (0.98 0.02 0.02) = 0.000% HA ALA 91 - HE21 GLN 16 13.40 +/- 2.18 0.014% * 0.1956% (0.80 0.02 0.02) = 0.000% HA GLU- 56 - HE21 GLN 16 12.57 +/- 2.45 0.017% * 0.1210% (0.49 0.02 0.02) = 0.000% HA THR 106 - HE21 GLN 16 13.29 +/- 2.27 0.016% * 0.1291% (0.52 0.02 0.02) = 0.000% HA GLU- 75 - HN VAL 65 18.71 +/- 4.00 0.008% * 0.2051% (0.83 0.02 0.02) = 0.000% HD3 PRO 59 - HE21 GLN 16 14.36 +/- 2.06 0.006% * 0.1977% (0.80 0.02 0.02) = 0.000% HA VAL 65 - HE21 GLN 16 14.84 +/- 1.89 0.005% * 0.1995% (0.81 0.02 0.02) = 0.000% HA ARG+ 84 - HE21 GLN 16 15.23 +/- 2.10 0.005% * 0.1991% (0.81 0.02 0.02) = 0.000% HA LEU 90 - HN VAL 65 17.68 +/- 5.27 0.009% * 0.1101% (0.45 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 65 13.52 +/- 0.95 0.007% * 0.1002% (0.41 0.02 0.02) = 0.000% HA LEU 90 - HE21 GLN 16 15.75 +/- 2.02 0.006% * 0.0894% (0.36 0.02 0.02) = 0.000% HA SER 85 - HE21 GLN 16 17.34 +/- 1.87 0.002% * 0.1977% (0.80 0.02 0.02) = 0.000% HA GLU- 18 - HN VAL 65 17.26 +/- 2.34 0.002% * 0.1687% (0.69 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 65 16.38 +/- 1.97 0.002% * 0.1556% (0.63 0.02 0.02) = 0.000% HA THR 106 - HN VAL 65 22.02 +/- 4.46 0.001% * 0.1588% (0.65 0.02 0.02) = 0.000% HA LYS+ 108 - HE21 GLN 16 17.88 +/- 3.30 0.003% * 0.0497% (0.20 0.02 0.02) = 0.000% HA PRO 59 - HE21 GLN 16 16.52 +/- 2.09 0.003% * 0.0444% (0.18 0.02 0.02) = 0.000% HA SER 85 - HN VAL 65 22.72 +/- 4.35 0.000% * 0.2434% (0.99 0.02 0.02) = 0.000% HA ARG+ 84 - HN VAL 65 22.80 +/- 4.23 0.000% * 0.2450% (1.00 0.02 0.02) = 0.000% HA HIS+ 4 - HE21 GLN 16 20.63 +/- 2.98 0.001% * 0.0749% (0.30 0.02 0.02) = 0.000% HA2 GLY 114 - HN VAL 65 36.93 +/- 8.34 0.000% * 0.1195% (0.49 0.02 0.02) = 0.000% HA2 GLY 114 - HE21 GLN 16 28.75 +/- 6.25 0.000% * 0.0971% (0.39 0.02 0.02) = 0.000% HA LYS+ 108 - HN VAL 65 27.02 +/- 5.25 0.000% * 0.0612% (0.25 0.02 0.02) = 0.000% HA HIS+ 4 - HN VAL 65 30.45 +/- 4.93 0.000% * 0.0922% (0.37 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 747 (2.10, 7.57, 118.56 ppm): 24 chemical-shift based assignments, quality = 0.628, support = 5.32, residual support = 399.0: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 34.203% * 65.0233% (0.34 8.48 708.91) = 56.206% kept * O HB VAL 65 - HN VAL 65 3.14 +/- 0.58 60.477% * 28.6357% (1.00 1.27 1.29) = 43.768% kept HB3 GLU- 75 - HE21 GLN 16 8.29 +/- 2.10 1.230% * 0.3661% (0.81 0.02 0.19) = 0.011% HG3 GLU- 56 - HN VAL 65 10.21 +/- 3.16 0.881% * 0.3280% (0.73 0.02 0.02) = 0.007% HA1 GLY 58 - HN VAL 65 7.90 +/- 2.38 3.074% * 0.0838% (0.19 0.02 0.02) = 0.007% HB2 LEU 43 - HN VAL 65 15.83 +/- 3.44 0.040% * 0.3617% (0.80 0.02 0.02) = 0.000% HG3 GLU- 56 - HE21 GLN 16 13.43 +/- 2.48 0.033% * 0.2665% (0.59 0.02 0.02) = 0.000% HB3 LEU 43 - HN VAL 65 15.75 +/- 3.24 0.020% * 0.3452% (0.76 0.02 0.02) = 0.000% HB VAL 65 - HE21 GLN 16 15.58 +/- 1.89 0.006% * 0.3670% (0.81 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 65 13.52 +/- 0.95 0.011% * 0.1888% (0.42 0.02 0.02) = 0.000% HB2 LEU 43 - HE21 GLN 16 16.96 +/- 2.75 0.005% * 0.2938% (0.65 0.02 0.02) = 0.000% HB3 LEU 43 - HE21 GLN 16 17.50 +/- 2.80 0.004% * 0.2804% (0.62 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 65 18.97 +/- 3.56 0.002% * 0.4506% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 110 - HE21 GLN 16 20.43 +/- 4.49 0.002% * 0.2804% (0.62 0.02 0.02) = 0.000% HD3 LYS+ 110 - HE21 GLN 16 21.72 +/- 5.41 0.002% * 0.2521% (0.56 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.008% * 0.0681% (0.15 0.02 0.02) = 0.000% HB VAL 87 - HE21 GLN 16 22.38 +/- 2.79 0.001% * 0.3661% (0.81 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN VAL 65 29.70 +/- 6.07 0.000% * 0.3452% (0.76 0.02 0.02) = 0.000% HB VAL 87 - HN VAL 65 26.32 +/- 5.59 0.000% * 0.4506% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN VAL 65 48.72 +/-13.10 0.001% * 0.1394% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN VAL 65 30.77 +/- 6.19 0.000% * 0.3102% (0.69 0.02 0.02) = 0.000% HB VAL 125 - HN VAL 65 59.47 +/-14.99 0.000% * 0.3772% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 120 - HE21 GLN 16 42.21 +/- 9.55 0.000% * 0.1133% (0.25 0.02 0.02) = 0.000% HB VAL 125 - HE21 GLN 16 53.18 +/-12.35 0.000% * 0.3065% (0.68 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 748 (2.31, 7.57, 118.56 ppm): 12 chemical-shift based assignments, quality = 0.58, support = 6.92, residual support = 534.9: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 59.117% * 64.4809% (0.46 8.48 708.91) = 75.389% kept * HG3 GLU- 64 - HN VAL 65 4.29 +/- 1.00 37.081% * 33.5413% (0.94 2.15 2.06) = 24.598% kept HA1 GLY 58 - HN VAL 65 7.90 +/- 2.38 3.659% * 0.1742% (0.53 0.02 0.02) = 0.013% HB2 TYR 83 - HE21 GLN 16 12.82 +/- 2.13 0.070% * 0.1101% (0.33 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 65 13.52 +/- 0.95 0.029% * 0.1872% (0.57 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.029% * 0.1416% (0.43 0.02 0.02) = 0.000% HG3 GLU- 64 - HE21 GLN 16 18.71 +/- 2.08 0.004% * 0.2534% (0.77 0.02 0.02) = 0.000% HB3 PRO 86 - HE21 GLN 16 20.83 +/- 2.41 0.003% * 0.2534% (0.77 0.02 0.02) = 0.000% HB2 PRO 86 - HE21 GLN 16 21.40 +/- 2.55 0.003% * 0.1840% (0.56 0.02 0.02) = 0.000% HB2 TYR 83 - HN VAL 65 20.48 +/- 3.46 0.002% * 0.1355% (0.41 0.02 0.02) = 0.000% HB3 PRO 86 - HN VAL 65 25.88 +/- 5.09 0.001% * 0.3119% (0.94 0.02 0.02) = 0.000% HB2 PRO 86 - HN VAL 65 25.85 +/- 5.22 0.001% * 0.2265% (0.69 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 749 (2.44, 8.21, 118.40 ppm): 5 chemical-shift based assignments, quality = 0.913, support = 3.47, residual support = 17.0: * HG3 GLU- 45 - HN GLU- 45 3.86 +/- 0.61 56.570% * 54.8493% (0.99 3.45 16.97) = 61.713% kept HG2 GLU- 45 - HN GLU- 45 4.08 +/- 0.39 43.224% * 44.5335% (0.79 3.50 16.97) = 38.286% kept HA1 GLY 58 - HN GLU- 45 12.65 +/- 2.87 0.161% * 0.2508% (0.78 0.02 0.02) = 0.001% HD3 PRO 52 - HN GLU- 45 13.48 +/- 1.50 0.043% * 0.2115% (0.66 0.02 0.02) = 0.000% HB2 MET 1 - HN GLU- 45 32.41 +/- 9.31 0.001% * 0.1548% (0.48 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 750 (0.94, 8.21, 118.40 ppm): 12 chemical-shift based assignments, quality = 0.828, support = 0.02, residual support = 0.02: QG2 VAL 62 - HN GLU- 45 8.58 +/- 2.39 48.515% * 10.0875% (0.86 0.02 0.02) = 51.446% kept HG3 LYS+ 63 - HN GLU- 45 11.28 +/- 3.30 15.321% * 7.9882% (0.68 0.02 0.02) = 12.865% kept QD1 LEU 17 - HN GLU- 45 12.52 +/- 2.46 9.504% * 11.5263% (0.98 0.02 0.02) = 11.516% kept QG2 VAL 99 - HN GLU- 45 15.94 +/- 3.91 8.144% * 7.0535% (0.60 0.02 0.02) = 6.039% kept QG1 VAL 105 - HN GLU- 45 17.39 +/- 3.62 4.525% * 11.6034% (0.99 0.02 0.02) = 5.520% kept QG2 ILE 29 - HN GLU- 45 13.81 +/- 2.96 4.522% * 9.3119% (0.79 0.02 0.02) = 4.427% kept HG12 ILE 68 - HN GLU- 45 14.65 +/- 2.59 3.274% * 9.3119% (0.79 0.02 0.02) = 3.205% kept HG12 ILE 29 - HN GLU- 45 16.49 +/- 3.43 1.955% * 10.4294% (0.89 0.02 0.02) = 2.143% kept QG2 VAL 73 - HN GLU- 45 15.00 +/- 2.78 1.996% * 6.5839% (0.56 0.02 0.02) = 1.382% kept HG LEU 74 - HN GLU- 45 14.97 +/- 2.15 1.646% * 7.7231% (0.66 0.02 0.02) = 1.336% kept QD1 ILE 100 - HN GLU- 45 19.00 +/- 3.33 0.582% * 1.7969% (0.15 0.02 0.02) = 0.110% HD3 LYS+ 120 - HN GLU- 45 48.50 +/-14.70 0.016% * 6.5839% (0.56 0.02 0.02) = 0.011% Distance limit 4.04 A violated in 18 structures by 2.89 A, eliminated. Peak unassigned. Peak 751 (2.26, 8.21, 118.40 ppm): 7 chemical-shift based assignments, quality = 0.503, support = 0.02, residual support = 0.02: HA1 GLY 58 - HN GLU- 45 12.65 +/- 2.87 36.643% * 11.5298% (0.42 0.02 0.02) = 34.603% kept HG2 GLU- 56 - HN GLU- 45 15.24 +/- 3.73 18.454% * 17.5357% (0.64 0.02 0.02) = 26.504% kept HD3 PRO 52 - HN GLU- 45 13.48 +/- 1.50 20.343% * 14.3395% (0.52 0.02 0.02) = 23.892% kept HB3 PRO 52 - HN GLU- 45 14.01 +/- 2.42 18.045% * 4.7473% (0.17 0.02 0.02) = 7.016% kept HG3 GLU- 10 - HN GLU- 45 22.89 +/- 5.29 2.336% * 16.4412% (0.60 0.02 0.02) = 3.146% kept HB VAL 80 - HN GLU- 45 24.83 +/- 4.07 1.209% * 26.1602% (0.95 0.02 0.02) = 2.590% kept HG3 GLU- 75 - HN GLU- 45 20.54 +/- 3.50 2.971% * 9.2464% (0.34 0.02 0.02) = 2.250% kept Distance limit 3.88 A violated in 19 structures by 5.98 A, eliminated. Peak unassigned. Peak 752 (1.49, 8.21, 118.40 ppm): 8 chemical-shift based assignments, quality = 0.274, support = 1.98, residual support = 3.95: HG LEU 43 - HN GLU- 45 4.62 +/- 0.09 90.104% * 87.1026% (0.27 1.98 3.95) = 99.881% kept HB3 LEU 67 - HN GLU- 45 10.38 +/- 4.07 8.899% * 0.7893% (0.25 0.02 0.02) = 0.089% QB ALA 70 - HN GLU- 45 14.26 +/- 4.01 0.622% * 2.5346% (0.79 0.02 0.02) = 0.020% HG3 PRO 52 - HN GLU- 45 14.41 +/- 2.32 0.156% * 2.9942% (0.93 0.02 0.02) = 0.006% HB2 LYS+ 72 - HN GLU- 45 18.29 +/- 3.42 0.047% * 2.1743% (0.68 0.02 0.02) = 0.001% HG LEU 74 - HN GLU- 45 14.97 +/- 2.15 0.121% * 0.6931% (0.22 0.02 0.02) = 0.001% HG3 LYS+ 72 - HN GLU- 45 18.75 +/- 3.85 0.044% * 1.7920% (0.56 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN GLU- 45 27.34 +/- 5.36 0.006% * 1.9198% (0.60 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.12 A, kept. Peak 753 (7.81, 8.21, 118.40 ppm): 7 chemical-shift based assignments, quality = 0.337, support = 4.12, residual support = 10.5: * T HN THR 46 - HN GLU- 45 2.52 +/- 0.09 99.916% * 94.9079% (0.34 10.00 4.12 10.51) = 99.999% kept T HN ALA 93 - HN GLU- 45 16.49 +/- 3.95 0.015% * 2.4953% (0.89 10.00 0.02 0.02) = 0.000% T HE22 GLN 16 - HN GLU- 45 14.74 +/- 2.49 0.005% * 1.3543% (0.48 10.00 0.02 0.02) = 0.000% HN LYS+ 63 - HN GLU- 45 11.00 +/- 2.42 0.052% * 0.1144% (0.41 1.00 0.02 0.02) = 0.000% T HE21 GLN 16 - HN GLU- 45 14.62 +/- 2.50 0.006% * 0.7479% (0.27 10.00 0.02 0.02) = 0.000% HN LYS+ 55 - HN GLU- 45 14.15 +/- 2.29 0.006% * 0.2758% (0.98 1.00 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 45 27.40 +/- 4.68 0.000% * 0.1044% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 754 (7.93, 8.21, 118.40 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 0.02, residual support = 0.02: T HE22 GLN 16 - HN GLU- 45 14.74 +/- 2.49 64.276% * 97.8072% (0.98 10.00 0.02 0.02) = 98.769% kept HN LYS+ 72 - HN GLU- 45 17.32 +/- 3.28 35.724% * 2.1928% (0.22 1.00 0.02 0.02) = 1.231% kept Distance limit 4.66 A violated in 20 structures by 8.56 A, eliminated. Peak unassigned. Peak 755 (2.02, 8.21, 118.40 ppm): 17 chemical-shift based assignments, quality = 0.677, support = 3.82, residual support = 16.3: O HB3 GLU- 45 - HN GLU- 45 2.90 +/- 0.54 32.516% * 40.5469% (0.91 3.47 16.97) = 57.518% kept O HB2 GLU- 45 - HN GLU- 45 2.41 +/- 0.40 63.483% * 12.5719% (0.22 4.47 16.97) = 34.818% kept * HB2 LYS+ 44 - HN GLU- 45 3.79 +/- 0.43 3.934% * 44.6562% (0.99 3.53 8.82) = 7.663% kept HB VAL 62 - HN GLU- 45 9.74 +/- 2.72 0.058% * 0.1134% (0.44 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 45 14.09 +/- 2.36 0.003% * 0.2025% (0.79 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 45 20.64 +/- 4.32 0.002% * 0.1636% (0.64 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 45 13.48 +/- 1.50 0.002% * 0.0929% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 45 29.35 +/- 7.71 0.001% * 0.1636% (0.64 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 45 19.10 +/- 4.18 0.001% * 0.1533% (0.60 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 45 32.63 +/- 9.19 0.000% * 0.2478% (0.97 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 31.78 +/- 8.84 0.000% * 0.2392% (0.93 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 45 38.37 +/-10.73 0.000% * 0.2334% (0.91 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 45 19.54 +/- 2.98 0.000% * 0.1129% (0.44 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 45 24.75 +/- 4.95 0.000% * 0.2025% (0.79 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 45 22.73 +/- 5.04 0.000% * 0.0630% (0.25 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 45 27.97 +/- 4.90 0.000% * 0.1330% (0.52 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 45 27.88 +/- 4.96 0.000% * 0.1039% (0.41 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 756 (4.51, 8.28, 118.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 757 (1.47, 8.28, 118.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 758 (8.21, 8.22, 118.42 ppm): 1 diagonal assignment: * HN GLU- 45 - HN GLU- 45 (0.95) kept Peak 759 (2.43, 8.22, 118.42 ppm): 5 chemical-shift based assignments, quality = 0.859, support = 3.47, residual support = 17.0: HG3 GLU- 45 - HN GLU- 45 3.86 +/- 0.61 56.570% * 43.8036% (0.77 3.45 16.97) = 50.824% kept * HG2 GLU- 45 - HN GLU- 45 4.08 +/- 0.39 43.224% * 55.4683% (0.96 3.50 16.97) = 49.175% kept HA1 GLY 58 - HN GLU- 45 12.65 +/- 2.87 0.161% * 0.2443% (0.74 0.02 0.02) = 0.001% HD3 PRO 52 - HN GLU- 45 13.48 +/- 1.50 0.043% * 0.2086% (0.63 0.02 0.02) = 0.000% HB2 MET 1 - HN GLU- 45 32.41 +/- 9.31 0.001% * 0.2752% (0.83 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 760 (7.83, 8.22, 118.42 ppm): 6 chemical-shift based assignments, quality = 0.583, support = 0.02, residual support = 0.02: T HE22 GLN 16 - HN GLU- 45 14.74 +/- 2.49 11.163% * 52.3831% (0.58 10.00 0.02 0.02) = 40.352% kept HN LYS+ 63 - HN GLU- 45 11.00 +/- 2.42 51.056% * 8.5601% (0.95 1.00 0.02 0.02) = 30.160% kept T HE21 GLN 16 - HN GLU- 45 14.62 +/- 2.50 11.437% * 20.0271% (0.22 10.00 0.02 0.02) = 15.806% kept T HN ALA 93 - HN GLU- 45 16.49 +/- 3.95 10.887% * 13.3257% (0.15 10.00 0.02 0.02) = 10.011% kept HN LYS+ 55 - HN GLU- 45 14.15 +/- 2.29 14.251% * 3.5506% (0.39 1.00 0.02 0.02) = 3.492% kept HD22 ASN 89 - HN GLU- 45 23.38 +/- 5.50 1.207% * 2.1535% (0.24 1.00 0.02 0.02) = 0.179% Reference assignment not found: HN LYS+ 44 - HN GLU- 45 Distance limit 4.36 A violated in 20 structures by 4.86 A, eliminated. Peak unassigned. Peak 761 (0.93, 8.22, 118.42 ppm): 15 chemical-shift based assignments, quality = 0.731, support = 0.0198, residual support = 0.0198: QG2 VAL 62 - HN GLU- 45 8.58 +/- 2.39 47.049% * 8.5584% (0.73 0.02 0.02) = 49.324% kept QD1 LEU 17 - HN GLU- 45 12.52 +/- 2.46 8.909% * 11.1739% (0.95 0.02 0.02) = 12.194% kept HG3 LYS+ 63 - HN GLU- 45 11.28 +/- 3.30 14.658% * 6.3402% (0.54 0.02 0.02) = 11.384% kept QG2 VAL 99 - HN GLU- 45 15.94 +/- 3.91 8.033% * 8.1320% (0.69 0.02 0.02) = 8.002% kept QG1 VAL 105 - HN GLU- 45 17.39 +/- 3.62 4.474% * 11.0997% (0.95 0.02 0.02) = 6.083% kept QG2 ILE 29 - HN GLU- 45 13.81 +/- 2.96 4.230% * 7.6925% (0.66 0.02 0.02) = 3.985% kept HG12 ILE 68 - HN GLU- 45 14.65 +/- 2.59 2.997% * 7.6925% (0.66 0.02 0.02) = 2.824% kept HG12 ILE 29 - HN GLU- 45 16.49 +/- 3.43 1.782% * 8.9673% (0.77 0.02 0.02) = 1.958% kept QG2 VAL 73 - HN GLU- 45 15.00 +/- 2.78 1.890% * 7.6925% (0.66 0.02 0.02) = 1.781% kept HG LEU 74 - HN GLU- 45 14.97 +/- 2.15 1.552% * 7.3411% (0.63 0.02 0.02) = 1.396% kept HG13 ILE 68 - HN GLU- 45 14.08 +/- 2.40 3.579% * 1.9613% (0.17 0.02 0.02) = 0.860% QD1 ILE 100 - HN GLU- 45 19.00 +/- 3.33 0.565% * 1.9667% (0.17 0.02 0.02) = 0.136% QG2 VAL 87 - HN GLU- 45 24.39 +/- 4.67 0.201% * 1.7279% (0.15 0.02 0.02) = 0.042% HG2 LYS+ 78 - HN GLU- 45 25.26 +/- 3.89 0.064% * 1.9613% (0.17 0.02 0.02) = 0.015% HD3 LYS+ 120 - HN GLU- 45 48.50 +/-14.70 0.015% * 7.6925% (0.66 0.02 0.02) = 0.014% Distance limit 4.28 A violated in 17 structures by 2.67 A, eliminated. Peak unassigned. Peak 762 (1.49, 8.22, 118.42 ppm): 8 chemical-shift based assignments, quality = 0.167, support = 1.97, residual support = 3.94: HG LEU 43 - HN GLU- 45 4.62 +/- 0.09 90.104% * 82.2304% (0.17 1.98 3.95) = 99.737% kept HB3 LEU 67 - HN GLU- 45 10.38 +/- 4.07 8.899% * 1.7805% (0.36 0.02 0.02) = 0.213% QB ALA 70 - HN GLU- 45 14.26 +/- 4.01 0.622% * 4.3794% (0.88 0.02 0.02) = 0.037% HG3 PRO 52 - HN GLU- 45 14.41 +/- 2.32 0.156% * 3.9626% (0.80 0.02 0.02) = 0.008% HG LEU 74 - HN GLU- 45 14.97 +/- 2.15 0.121% * 1.0737% (0.22 0.02 0.02) = 0.002% HB2 LYS+ 72 - HN GLU- 45 18.29 +/- 3.42 0.047% * 2.4960% (0.50 0.02 0.02) = 0.002% HG3 LYS+ 72 - HN GLU- 45 18.75 +/- 3.85 0.044% * 1.9504% (0.39 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN GLU- 45 27.34 +/- 5.36 0.006% * 2.1269% (0.43 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.02 A, kept. Not enough quality. Peak unassigned. Peak 763 (4.22, 8.22, 118.42 ppm): 17 chemical-shift based assignments, quality = 0.723, support = 3.11, residual support = 4.6: HA ALA 42 - HN GLU- 45 3.57 +/- 0.51 44.619% * 70.3169% (0.95 2.52 2.85) = 70.708% kept O HA LYS+ 44 - HN GLU- 45 3.43 +/- 0.12 53.310% * 24.3649% (0.18 4.54 8.82) = 29.273% kept HA SER 49 - HN GLU- 45 7.67 +/- 1.82 1.550% * 0.4093% (0.69 0.02 0.02) = 0.014% HB3 SER 49 - HN GLU- 45 8.49 +/- 1.59 0.378% * 0.5636% (0.96 0.02 0.02) = 0.005% HA PRO 59 - HN GLU- 45 14.49 +/- 3.65 0.059% * 0.1255% (0.21 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 45 14.73 +/- 2.69 0.016% * 0.3872% (0.66 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 45 13.48 +/- 1.50 0.016% * 0.2499% (0.42 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 45 14.02 +/- 2.50 0.025% * 0.1405% (0.24 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN GLU- 45 19.14 +/- 4.13 0.007% * 0.4708% (0.80 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 45 21.92 +/- 4.66 0.005% * 0.5203% (0.88 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 45 21.14 +/- 3.78 0.002% * 0.5624% (0.95 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 45 16.97 +/- 2.21 0.006% * 0.1906% (0.32 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 45 28.07 +/- 6.96 0.002% * 0.4307% (0.73 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 45 29.80 +/- 7.35 0.001% * 0.5624% (0.95 0.02 0.02) = 0.000% HA HIS+ 8 - HN GLU- 45 24.87 +/- 5.97 0.002% * 0.3191% (0.54 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 45 24.55 +/- 4.15 0.001% * 0.2744% (0.47 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 45 26.86 +/- 5.43 0.001% * 0.1115% (0.19 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 764 (2.02, 8.22, 118.42 ppm): 17 chemical-shift based assignments, quality = 0.672, support = 3.89, residual support = 16.4: O HB3 GLU- 45 - HN GLU- 45 2.90 +/- 0.54 32.516% * 40.4459% (0.94 3.47 16.97) = 52.264% kept * O HB2 GLU- 45 - HN GLU- 45 2.41 +/- 0.40 63.483% * 16.3730% (0.29 4.47 16.97) = 41.307% kept HB2 LYS+ 44 - HN GLU- 45 3.79 +/- 0.43 3.934% * 41.1201% (0.94 3.53 8.82) = 6.428% kept HB VAL 62 - HN GLU- 45 9.74 +/- 2.72 0.058% * 0.1345% (0.54 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 45 14.09 +/- 2.36 0.003% * 0.1631% (0.66 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 45 20.64 +/- 4.32 0.002% * 0.1250% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 45 29.35 +/- 7.71 0.001% * 0.1815% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 45 13.48 +/- 1.50 0.002% * 0.0877% (0.35 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 45 19.10 +/- 4.18 0.001% * 0.1156% (0.47 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 45 32.63 +/- 9.19 0.000% * 0.2193% (0.88 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 31.78 +/- 8.84 0.000% * 0.2060% (0.83 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 45 38.37 +/-10.73 0.000% * 0.1984% (0.80 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 45 19.54 +/- 2.98 0.000% * 0.1132% (0.46 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 45 24.75 +/- 4.95 0.000% * 0.2130% (0.86 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 45 22.73 +/- 5.04 0.000% * 0.0810% (0.33 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 45 27.88 +/- 4.96 0.000% * 0.1250% (0.50 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 45 27.97 +/- 4.90 0.000% * 0.0976% (0.39 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 765 (2.25, 8.22, 118.42 ppm): 8 chemical-shift based assignments, quality = 0.513, support = 0.02, residual support = 0.02: HA1 GLY 58 - HN GLU- 45 12.65 +/- 2.87 36.394% * 10.1804% (0.40 0.02 0.02) = 32.300% kept HG2 GLU- 56 - HN GLU- 45 15.24 +/- 3.73 18.426% * 17.5339% (0.69 0.02 0.02) = 28.166% kept HD3 PRO 52 - HN GLU- 45 13.48 +/- 1.50 20.287% * 12.7381% (0.50 0.02 0.02) = 22.528% kept HB3 PRO 52 - HN GLU- 45 14.01 +/- 2.42 17.922% * 5.3758% (0.21 0.02 0.02) = 8.399% kept HG3 GLU- 10 - HN GLU- 45 22.89 +/- 5.29 2.328% * 16.5864% (0.66 0.02 0.02) = 3.367% kept HG3 GLU- 75 - HN GLU- 45 20.54 +/- 3.50 2.968% * 9.9269% (0.39 0.02 0.02) = 2.568% kept HB VAL 80 - HN GLU- 45 24.83 +/- 4.07 1.208% * 23.9328% (0.95 0.02 0.02) = 2.520% kept HG3 MET 118 - HN GLU- 45 43.35 +/-12.20 0.468% * 3.7257% (0.15 0.02 0.02) = 0.152% Distance limit 4.11 A violated in 19 structures by 5.76 A, eliminated. Peak unassigned. Peak 766 (4.14, 8.12, 118.45 ppm): 14 chemical-shift based assignments, quality = 0.953, support = 3.7, residual support = 41.1: * O HB2 SER 88 - HN SER 88 2.73 +/- 0.46 86.698% * 77.2807% (0.99 3.58 14.55) = 96.182% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 12.733% * 20.8859% (0.14 6.79 708.91) = 3.818% kept HA2 GLY 71 - HN SER 88 18.22 +/- 5.75 0.060% * 0.3990% (0.91 0.02 0.02) = 0.000% HA ARG+ 53 - HE22 GLN 16 7.43 +/- 1.08 0.441% * 0.0382% (0.09 0.02 0.02) = 0.000% HA2 GLY 71 - HE22 GLN 16 12.03 +/- 1.66 0.023% * 0.1143% (0.26 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.019% * 0.0581% (0.13 0.02 0.02) = 0.000% HB THR 106 - HN SER 88 23.26 +/- 5.81 0.006% * 0.0962% (0.22 0.02 0.02) = 0.000% HD2 PRO 59 - HE22 GLN 16 14.94 +/- 1.45 0.005% * 0.0946% (0.22 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 88 19.16 +/- 2.10 0.002% * 0.2149% (0.49 0.02 0.02) = 0.000% HB THR 106 - HE22 GLN 16 13.95 +/- 2.28 0.010% * 0.0276% (0.06 0.02 0.02) = 0.000% HB2 SER 88 - HE22 GLN 16 20.62 +/- 2.92 0.002% * 0.1238% (0.28 0.02 0.02) = 0.000% HA ARG+ 53 - HN SER 88 20.73 +/- 3.14 0.001% * 0.1334% (0.30 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 88 26.38 +/- 5.61 0.001% * 0.2030% (0.46 0.02 0.02) = 0.000% HD2 PRO 59 - HN SER 88 25.12 +/- 4.28 0.000% * 0.3304% (0.75 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 767 (3.88, 8.12, 118.45 ppm): 24 chemical-shift based assignments, quality = 0.599, support = 2.64, residual support = 81.1: O HB3 SER 88 - HN SER 88 3.21 +/- 0.46 31.371% * 19.1642% (0.44 2.83 14.55) = 31.121% kept * O HA VAL 87 - HN SER 88 3.28 +/- 0.41 29.716% * 18.1885% (0.52 2.29 27.94) = 27.978% kept HD2 PRO 86 - HN SER 88 3.57 +/- 0.75 21.404% * 23.3334% (0.97 1.58 8.74) = 25.852% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 8.929% * 20.2783% (0.19 6.79 708.91) = 9.373% kept HB2 SER 85 - HN SER 88 4.56 +/- 1.23 6.381% * 17.1693% (0.85 1.31 0.88) = 5.671% kept HD3 PRO 86 - HN SER 88 5.09 +/- 0.62 1.900% * 0.0409% (0.13 0.02 8.74) = 0.004% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.102% * 0.0324% (0.11 0.02 0.02) = 0.000% HB3 SER 77 - HE22 GLN 16 10.96 +/- 2.75 0.107% * 0.0208% (0.07 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.016% * 0.0619% (0.20 0.02 0.02) = 0.000% HB2 SER 77 - HE22 GLN 16 11.73 +/- 2.77 0.049% * 0.0151% (0.05 0.02 0.02) = 0.000% HB2 SER 85 - HE22 GLN 16 17.19 +/- 3.06 0.008% * 0.0750% (0.24 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 88 17.09 +/- 2.54 0.003% * 0.0728% (0.24 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 88 19.16 +/- 2.10 0.001% * 0.2086% (0.68 0.02 0.02) = 0.000% HB2 SER 77 - HN SER 88 17.13 +/- 2.84 0.004% * 0.0529% (0.17 0.02 0.02) = 0.000% HD2 PRO 86 - HE22 GLN 16 18.94 +/- 2.62 0.002% * 0.0848% (0.28 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 88 26.38 +/- 5.61 0.000% * 0.2164% (0.71 0.02 0.02) = 0.000% HB3 SER 88 - HE22 GLN 16 20.15 +/- 3.04 0.002% * 0.0388% (0.13 0.02 0.02) = 0.000% HA ILE 48 - HN SER 88 23.00 +/- 4.95 0.001% * 0.1131% (0.37 0.02 0.02) = 0.000% HA VAL 87 - HE22 GLN 16 20.59 +/- 3.23 0.002% * 0.0455% (0.15 0.02 0.02) = 0.000% HD3 PRO 86 - HE22 GLN 16 18.61 +/- 2.47 0.002% * 0.0117% (0.04 0.02 0.02) = 0.000% HD2 PRO 116 - HN SER 88 38.05 +/- 8.55 0.000% * 0.3014% (0.98 0.02 0.02) = 0.000% HD2 PRO 116 - HE22 GLN 16 30.35 +/- 6.24 0.000% * 0.0863% (0.28 0.02 0.02) = 0.000% HA VAL 125 - HN SER 88 57.99 +/-15.42 0.000% * 0.3014% (0.98 0.02 0.02) = 0.000% HA VAL 125 - HE22 GLN 16 53.09 +/-11.60 0.000% * 0.0863% (0.28 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 768 (8.11, 8.12, 118.45 ppm): 2 diagonal assignments: * HN SER 88 - HN SER 88 (0.93) kept HE22 GLN 16 - HE22 GLN 16 (0.09) kept Peak 769 (7.79, 8.12, 118.45 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.11) kept Reference assignment not found: HN VAL 87 - HN SER 88 Peak 770 (4.78, 8.12, 118.45 ppm): 12 chemical-shift based assignments, quality = 0.126, support = 6.31, residual support = 462.5: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 90.897% * 14.6301% (0.04 6.79 708.91) = 64.778% kept HA ASN 15 - HE22 GLN 16 6.63 +/- 0.84 9.019% * 80.1680% (0.28 5.43 9.40) = 35.220% kept HA ASN 15 - HN SER 88 21.89 +/- 4.62 0.039% * 1.0316% (0.99 0.02 0.02) = 0.002% HD3 PRO 52 - HN SER 88 19.16 +/- 2.10 0.017% * 0.1505% (0.14 0.02 0.02) = 0.000% HA LYS+ 113 - HN SER 88 34.38 +/- 8.07 0.001% * 0.9252% (0.88 0.02 0.02) = 0.000% HA LYS+ 113 - HE22 GLN 16 26.30 +/- 5.40 0.003% * 0.2649% (0.25 0.02 0.02) = 0.000% HA VAL 40 - HE22 GLN 16 19.60 +/- 3.26 0.017% * 0.0456% (0.04 0.02 0.02) = 0.000% HA ASP- 115 - HE22 GLN 16 31.02 +/- 5.87 0.001% * 0.2895% (0.28 0.02 0.02) = 0.000% HA ASP- 115 - HN SER 88 38.69 +/- 8.27 0.000% * 1.0112% (0.97 0.02 0.02) = 0.000% HA PRO 116 - HN SER 88 39.47 +/- 9.27 0.000% * 1.0294% (0.98 0.02 0.02) = 0.000% HA VAL 40 - HN SER 88 30.84 +/- 5.60 0.002% * 0.1592% (0.15 0.02 0.02) = 0.000% HA PRO 116 - HE22 GLN 16 32.07 +/- 6.88 0.001% * 0.2947% (0.28 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 771 (4.39, 8.12, 118.45 ppm): 28 chemical-shift based assignments, quality = 0.944, support = 3.59, residual support = 30.1: * O HA SER 88 - HN SER 88 2.76 +/- 0.24 76.594% * 57.7708% (0.99 3.56 14.55) = 95.093% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 10.176% * 10.4465% (0.09 6.79 708.91) = 2.285% kept HA TRP 51 - HE22 GLN 16 4.66 +/- 1.20 11.954% * 8.7899% (0.24 2.26 3.66) = 2.258% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 0.890% * 17.9486% (0.27 3.98 3.84) = 0.343% HA HIS+ 14 - HE22 GLN 16 7.15 +/- 0.55 0.347% * 2.7912% (0.11 1.60 3.28) = 0.021% HA VAL 73 - HN SER 88 16.63 +/- 2.80 0.003% * 0.3149% (0.96 0.02 0.02) = 0.000% HA HIS+ 14 - HN SER 88 21.64 +/- 5.65 0.006% * 0.1219% (0.37 0.02 0.02) = 0.000% HA LYS+ 66 - HE22 GLN 16 12.06 +/- 1.64 0.014% * 0.0184% (0.06 0.02 0.02) = 0.000% HA TRP 51 - HN SER 88 20.16 +/- 2.42 0.001% * 0.2713% (0.82 0.02 0.02) = 0.000% HA ASN 57 - HE22 GLN 16 15.47 +/- 2.31 0.004% * 0.0564% (0.17 0.02 0.02) = 0.000% HA2 GLY 26 - HN SER 88 31.14 +/- 9.05 0.002% * 0.0501% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 88 19.16 +/- 2.10 0.001% * 0.1075% (0.33 0.02 0.02) = 0.000% HA ASN 57 - HN SER 88 24.52 +/- 5.30 0.000% * 0.1970% (0.60 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 88 27.35 +/- 5.66 0.000% * 0.1581% (0.48 0.02 0.02) = 0.000% HA LYS+ 60 - HE22 GLN 16 18.21 +/- 1.99 0.001% * 0.0453% (0.14 0.02 0.02) = 0.000% HA SER 88 - HE22 GLN 16 20.50 +/- 2.64 0.001% * 0.0930% (0.28 0.02 0.02) = 0.000% HA LYS+ 66 - HN SER 88 21.16 +/- 4.14 0.001% * 0.0643% (0.19 0.02 0.02) = 0.000% HA THR 24 - HN SER 88 32.80 +/- 8.70 0.000% * 0.1335% (0.41 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN SER 88 31.23 +/- 7.68 0.000% * 0.0723% (0.22 0.02 0.02) = 0.000% HA ALA 37 - HE22 GLN 16 22.30 +/- 3.44 0.000% * 0.0526% (0.16 0.02 0.02) = 0.000% HA THR 38 - HE22 GLN 16 20.93 +/- 3.24 0.001% * 0.0349% (0.11 0.02 0.02) = 0.000% HA2 GLY 26 - HE22 GLN 16 20.02 +/- 3.18 0.001% * 0.0143% (0.04 0.02 0.02) = 0.000% HB3 HIS+ 4 - HE22 GLN 16 20.99 +/- 3.37 0.001% * 0.0207% (0.06 0.02 0.02) = 0.000% HA THR 24 - HE22 GLN 16 22.75 +/- 2.46 0.000% * 0.0382% (0.12 0.02 0.02) = 0.000% HA ALA 37 - HN SER 88 33.19 +/- 6.63 0.000% * 0.1839% (0.56 0.02 0.02) = 0.000% HA THR 38 - HN SER 88 32.30 +/- 5.28 0.000% * 0.1219% (0.37 0.02 0.02) = 0.000% HA CYS 121 - HN SER 88 50.12 +/-12.63 0.000% * 0.0643% (0.19 0.02 0.02) = 0.000% HA CYS 121 - HE22 GLN 16 44.42 +/- 9.36 0.000% * 0.0184% (0.06 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.00 A, kept. Peak 772 (4.90, 8.12, 118.45 ppm): 10 chemical-shift based assignments, quality = 0.148, support = 0.0196, residual support = 0.0501: HA HIS+ 98 - HE22 GLN 16 8.42 +/- 2.24 34.433% * 4.7352% (0.15 0.02 0.02) = 39.034% kept HA GLN 102 - HE22 GLN 16 9.21 +/- 1.86 22.428% * 6.1824% (0.19 0.02 0.02) = 33.196% kept HA SER 69 - HE22 GLN 16 10.35 +/- 2.08 16.633% * 3.3779% (0.11 0.02 0.25) = 13.451% kept HA ILE 19 - HE22 GLN 16 8.47 +/- 0.85 25.042% * 1.7811% (0.06 0.02 0.02) = 10.678% kept HA SER 69 - HN SER 88 18.80 +/- 4.77 0.525% * 11.7975% (0.37 0.02 0.02) = 1.482% kept HA ALA 33 - HE22 GLN 16 16.71 +/- 1.77 0.532% * 6.1824% (0.19 0.02 0.02) = 0.787% HA HIS+ 98 - HN SER 88 22.67 +/- 3.11 0.119% * 16.5381% (0.52 0.02 0.02) = 0.472% HA ALA 33 - HN SER 88 29.30 +/- 6.12 0.066% * 21.5923% (0.68 0.02 0.02) = 0.340% HA GLN 102 - HN SER 88 23.67 +/- 3.12 0.063% * 21.5923% (0.68 0.02 0.02) = 0.323% HA ILE 19 - HN SER 88 23.18 +/- 4.45 0.159% * 6.2208% (0.19 0.02 0.02) = 0.237% Distance limit 5.50 A violated in 13 structures by 0.98 A, eliminated. Peak unassigned. Peak 773 (0.91, 8.12, 118.45 ppm): 34 chemical-shift based assignments, quality = 0.85, support = 4.81, residual support = 31.3: * QG2 VAL 87 - HN SER 88 2.74 +/- 0.87 63.663% * 56.9990% (0.91 4.71 27.94) = 92.716% kept QD1 LEU 17 - HE22 GLN 16 3.48 +/- 1.00 26.626% * 6.5594% (0.08 6.28 71.67) = 4.462% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 5.199% * 16.3339% (0.17 7.39 101.50) = 2.170% kept QG2 VAL 73 - HE22 GLN 16 6.27 +/- 1.47 1.438% * 8.9758% (0.23 2.99 3.84) = 0.330% HG13 ILE 68 - HE22 GLN 16 6.92 +/- 1.89 1.540% * 8.1194% (0.27 2.29 1.02) = 0.320% QG2 VAL 99 - HE22 GLN 16 7.61 +/- 1.66 0.715% * 0.0574% (0.22 0.02 2.84) = 0.001% QG1 VAL 47 - HE22 GLN 16 10.97 +/- 3.27 0.271% * 0.0627% (0.24 0.02 0.02) = 0.000% QG1 VAL 80 - HN SER 88 11.59 +/- 2.28 0.104% * 0.1078% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN SER 88 14.80 +/- 4.60 0.026% * 0.2480% (0.93 0.02 0.02) = 0.000% QG2 VAL 105 - HE22 GLN 16 11.21 +/- 2.47 0.103% * 0.0601% (0.23 0.02 0.02) = 0.000% QG2 VAL 105 - HN SER 88 18.68 +/- 4.89 0.027% * 0.2100% (0.79 0.02 0.02) = 0.000% QD1 LEU 67 - HE22 GLN 16 10.28 +/- 1.73 0.044% * 0.0673% (0.25 0.02 0.02) = 0.000% QG2 VAL 73 - HN SER 88 14.32 +/- 2.68 0.014% * 0.2100% (0.79 0.02 0.02) = 0.000% QD1 LEU 67 - HN SER 88 17.83 +/- 3.19 0.008% * 0.2352% (0.88 0.02 0.02) = 0.000% QG1 VAL 105 - HE22 GLN 16 10.47 +/- 2.54 0.078% * 0.0187% (0.07 0.02 0.02) = 0.000% QD1 ILE 100 - HE22 GLN 16 10.10 +/- 1.88 0.048% * 0.0303% (0.11 0.02 0.02) = 0.000% QG1 VAL 105 - HN SER 88 18.12 +/- 4.54 0.011% * 0.0654% (0.25 0.02 0.02) = 0.000% QG2 VAL 47 - HE22 GLN 16 11.45 +/- 2.68 0.049% * 0.0116% (0.04 0.02 0.02) = 0.000% HG13 ILE 68 - HN SER 88 18.42 +/- 3.26 0.002% * 0.2480% (0.93 0.02 0.02) = 0.000% QG1 VAL 80 - HE22 GLN 16 12.54 +/- 2.09 0.015% * 0.0309% (0.12 0.02 0.02) = 0.000% HG LEU 74 - HN SER 88 17.70 +/- 1.90 0.003% * 0.1545% (0.58 0.02 0.02) = 0.000% QG2 VAL 99 - HN SER 88 20.62 +/- 2.93 0.002% * 0.2004% (0.75 0.02 0.02) = 0.000% QD1 LEU 17 - HN SER 88 15.51 +/- 2.15 0.005% * 0.0729% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE22 GLN 16 15.63 +/- 3.01 0.004% * 0.0710% (0.27 0.02 0.02) = 0.000% QG1 VAL 47 - HN SER 88 21.41 +/- 4.61 0.001% * 0.2190% (0.82 0.02 0.02) = 0.000% QG2 VAL 87 - HE22 GLN 16 18.83 +/- 2.44 0.001% * 0.0693% (0.26 0.02 0.02) = 0.000% QD1 ILE 100 - HN SER 88 22.56 +/- 2.88 0.000% * 0.1057% (0.40 0.02 0.02) = 0.000% QG2 VAL 47 - HN SER 88 21.22 +/- 4.93 0.001% * 0.0405% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE22 GLN 16 43.11 +/-10.20 0.000% * 0.0601% (0.23 0.02 0.02) = 0.000% QG1 VAL 122 - HN SER 88 43.90 +/-11.35 0.000% * 0.0729% (0.27 0.02 0.02) = 0.000% QG2 VAL 125 - HN SER 88 48.55 +/-13.44 0.000% * 0.0405% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN SER 88 49.03 +/-12.54 0.000% * 0.2100% (0.79 0.02 0.02) = 0.000% QG1 VAL 122 - HE22 GLN 16 39.53 +/- 8.83 0.000% * 0.0209% (0.08 0.02 0.02) = 0.000% QG2 VAL 125 - HE22 GLN 16 44.56 +/-10.72 0.000% * 0.0116% (0.04 0.02 0.02) = 0.000% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 774 (7.90, 7.90, 118.11 ppm): 3 diagonal assignments: HE22 GLN 16 - HE22 GLN 16 (0.84) kept * HN LYS+ 44 - HN LYS+ 44 (0.74) kept HE21 GLN 16 - HE21 GLN 16 (0.02) kept Peak 775 (0.76, 7.90, 118.11 ppm): 21 chemical-shift based assignments, quality = 0.728, support = 3.6, residual support = 27.1: * HG3 LYS+ 44 - HN LYS+ 44 3.85 +/- 0.66 40.300% * 56.9267% (0.88 2.74 7.53) = 78.341% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 15.412% * 34.4568% (0.20 7.39 101.50) = 18.135% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 27.955% * 2.8962% (0.03 3.99 101.50) = 2.765% kept QD1 ILE 68 - HE22 GLN 16 6.68 +/- 1.83 6.273% * 3.4996% (0.14 1.06 1.02) = 0.750% QD1 ILE 68 - HE21 GLN 16 6.58 +/- 1.86 8.667% * 0.0103% (0.02 0.02 1.02) = 0.003% HG3 LYS+ 44 - HE22 GLN 16 15.18 +/- 3.89 0.148% * 0.4297% (0.91 0.02 0.02) = 0.002% HG12 ILE 100 - HE22 GLN 16 11.22 +/- 2.27 0.132% * 0.3727% (0.79 0.02 0.02) = 0.002% HG3 LYS+ 66 - HE22 GLN 16 10.45 +/- 1.70 0.128% * 0.1767% (0.38 0.02 0.02) = 0.001% HG3 LYS+ 44 - HE21 GLN 16 14.96 +/- 3.87 0.253% * 0.0669% (0.14 0.02 0.02) = 0.001% HG12 ILE 100 - HE21 GLN 16 11.25 +/- 2.21 0.172% * 0.0580% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 66 - HE21 GLN 16 9.99 +/- 1.81 0.219% * 0.0275% (0.06 0.02 0.02) = 0.000% QD1 LEU 9 - HN LYS+ 44 21.62 +/- 6.62 0.049% * 0.1154% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN LYS+ 44 13.47 +/- 2.51 0.029% * 0.1706% (0.36 0.02 0.02) = 0.000% QD2 LEU 9 - HE22 GLN 16 14.09 +/- 2.39 0.068% * 0.0663% (0.14 0.02 0.02) = 0.000% QD1 ILE 68 - HN LYS+ 44 13.06 +/- 2.37 0.058% * 0.0640% (0.14 0.02 0.02) = 0.000% QD1 LEU 9 - HE22 GLN 16 14.32 +/- 2.07 0.031% * 0.1195% (0.25 0.02 0.02) = 0.000% HG12 ILE 100 - HN LYS+ 44 23.04 +/- 4.20 0.004% * 0.3600% (0.77 0.02 0.02) = 0.000% QD2 LEU 9 - HN LYS+ 44 21.64 +/- 5.82 0.017% * 0.0640% (0.14 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 44 16.32 +/- 2.51 0.009% * 0.0901% (0.19 0.02 0.02) = 0.000% QD2 LEU 9 - HE21 GLN 16 14.56 +/- 2.69 0.051% * 0.0103% (0.02 0.02 0.02) = 0.000% QD1 LEU 9 - HE21 GLN 16 14.79 +/- 2.14 0.027% * 0.0186% (0.04 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.26, 7.90, 118.11 ppm): 18 chemical-shift based assignments, quality = 0.367, support = 7.27, residual support = 707.5: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 30.799% * 78.4020% (0.49 6.79 708.91) = 70.578% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 65.621% * 15.2341% (0.08 8.48 708.91) = 29.219% kept HG3 GLU- 75 - HE22 GLN 16 9.79 +/- 2.27 1.570% * 4.3055% (0.14 1.29 0.19) = 0.198% HG2 GLU- 56 - HN LYS+ 44 16.57 +/- 3.88 0.741% * 0.1567% (0.33 0.02 0.02) = 0.003% HB VAL 80 - HE22 GLN 16 14.36 +/- 2.15 0.039% * 0.3305% (0.70 0.02 0.02) = 0.000% HG2 GLU- 56 - HE22 GLN 16 13.45 +/- 2.66 0.076% * 0.1623% (0.34 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 44 13.68 +/- 3.37 0.063% * 0.1831% (0.39 0.02 0.02) = 0.000% HG3 GLU- 10 - HE22 GLN 16 13.70 +/- 2.10 0.066% * 0.1475% (0.31 0.02 0.02) = 0.000% HG3 GLU- 75 - HE21 GLN 16 9.63 +/- 2.09 0.770% * 0.0104% (0.02 0.02 0.19) = 0.000% HD3 PRO 52 - HN LYS+ 44 14.93 +/- 1.93 0.025% * 0.2231% (0.47 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.028% * 0.1896% (0.40 0.02 0.02) = 0.000% HB VAL 80 - HE21 GLN 16 14.23 +/- 1.98 0.041% * 0.0514% (0.11 0.02 0.02) = 0.000% HG2 GLU- 56 - HE21 GLN 16 13.04 +/- 2.53 0.067% * 0.0253% (0.05 0.02 0.02) = 0.000% HG3 GLU- 10 - HN LYS+ 44 23.81 +/- 5.50 0.009% * 0.1425% (0.30 0.02 0.02) = 0.000% HG3 GLU- 10 - HE21 GLN 16 14.32 +/- 2.28 0.045% * 0.0230% (0.05 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.033% * 0.0295% (0.06 0.02 0.02) = 0.000% HB VAL 80 - HN LYS+ 44 25.84 +/- 4.62 0.002% * 0.3192% (0.67 0.02 0.02) = 0.000% HG3 GLU- 75 - HN LYS+ 44 21.61 +/- 3.94 0.003% * 0.0644% (0.14 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 777 (3.50, 7.90, 118.11 ppm): 21 chemical-shift based assignments, quality = 0.637, support = 7.28, residual support = 708.8: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 30.661% * 82.1735% (0.85 6.79 708.91) = 70.636% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 65.577% * 15.9669% (0.13 8.48 708.91) = 29.355% kept HB3 SER 69 - HE22 GLN 16 9.70 +/- 2.26 0.518% * 0.2470% (0.86 0.02 0.25) = 0.004% HA ILE 48 - HN LYS+ 44 9.10 +/- 0.84 0.460% * 0.0935% (0.33 0.02 0.02) = 0.001% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.426% * 0.0968% (0.34 0.02 0.02) = 0.001% HB3 SER 69 - HN LYS+ 44 15.95 +/- 4.17 0.086% * 0.2386% (0.83 0.02 0.02) = 0.001% HB3 PRO 31 - HN LYS+ 44 14.47 +/- 4.04 0.245% * 0.0778% (0.27 0.02 0.02) = 0.001% HA ILE 48 - HE21 GLN 16 10.22 +/- 2.31 1.147% * 0.0151% (0.05 0.02 0.02) = 0.000% HA1 GLY 30 - HE22 GLN 16 14.39 +/- 2.13 0.059% * 0.2559% (0.90 0.02 0.02) = 0.000% HB3 SER 69 - HE21 GLN 16 9.63 +/- 1.94 0.334% * 0.0384% (0.13 0.02 0.25) = 0.000% HA1 GLY 30 - HN LYS+ 44 15.50 +/- 3.29 0.038% * 0.2472% (0.87 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 44 14.93 +/- 1.93 0.025% * 0.2338% (0.82 0.02 0.02) = 0.000% HA1 GLY 71 - HE22 GLN 16 12.27 +/- 1.72 0.107% * 0.0403% (0.14 0.02 0.02) = 0.000% HA1 GLY 30 - HE21 GLN 16 14.81 +/- 2.17 0.052% * 0.0398% (0.14 0.02 0.02) = 0.000% HD3 PRO 31 - HN LYS+ 44 15.76 +/- 3.56 0.046% * 0.0442% (0.15 0.02 0.02) = 0.000% HD3 PRO 31 - HE22 GLN 16 15.07 +/- 2.39 0.043% * 0.0457% (0.16 0.02 0.02) = 0.000% HB3 PRO 31 - HE22 GLN 16 16.30 +/- 2.20 0.021% * 0.0806% (0.28 0.02 0.02) = 0.000% HA1 GLY 71 - HE21 GLN 16 12.23 +/- 1.75 0.092% * 0.0063% (0.02 0.02 0.02) = 0.000% HD3 PRO 31 - HE21 GLN 16 15.50 +/- 2.33 0.040% * 0.0071% (0.02 0.02 0.02) = 0.000% HB3 PRO 31 - HE21 GLN 16 16.69 +/- 2.15 0.018% * 0.0125% (0.04 0.02 0.02) = 0.000% HA1 GLY 71 - HN LYS+ 44 19.50 +/- 3.59 0.006% * 0.0389% (0.14 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 778 (2.08, 7.90, 118.11 ppm): 39 chemical-shift based assignments, quality = 0.402, support = 5.0, residual support = 316.9: HB3 LEU 43 - HN LYS+ 44 3.41 +/- 0.33 36.385% * 8.4538% (0.22 3.22 5.50) = 27.416% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 10.145% * 30.2539% (0.37 6.79 708.91) = 27.356% kept * HB2 LEU 43 - HN LYS+ 44 4.19 +/- 0.24 8.713% * 32.4888% (0.85 3.20 5.50) = 25.230% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 32.316% * 5.8786% (0.06 8.48 708.91) = 16.932% kept HB3 GLU- 75 - HE22 GLN 16 8.39 +/- 2.41 1.320% * 13.8623% (0.90 1.29 0.19) = 1.631% kept HG3 ARG+ 53 - HE22 GLN 16 6.11 +/- 1.20 1.922% * 5.0289% (0.44 0.95 0.02) = 0.862% HG3 ARG+ 53 - HE21 GLN 16 5.47 +/- 1.44 8.403% * 0.7603% (0.07 0.92 0.02) = 0.569% HB3 GLU- 75 - HE21 GLN 16 8.29 +/- 2.10 0.497% * 0.0334% (0.14 0.02 0.19) = 0.001% HB VAL 65 - HN LYS+ 44 13.89 +/- 4.03 0.100% * 0.1363% (0.57 0.02 0.02) = 0.001% HG3 GLU- 56 - HN LYS+ 44 16.69 +/- 3.67 0.062% * 0.0469% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LYS+ 44 16.25 +/- 2.98 0.016% * 0.1025% (0.43 0.02 0.02) = 0.000% HG3 GLU- 56 - HE22 GLN 16 13.84 +/- 2.52 0.020% * 0.0486% (0.20 0.02 0.02) = 0.000% HB2 LEU 43 - HE22 GLN 16 17.00 +/- 2.96 0.004% * 0.2105% (0.88 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 44 14.93 +/- 1.93 0.006% * 0.0861% (0.36 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 44 13.68 +/- 3.37 0.014% * 0.0358% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN LYS+ 44 48.07 +/-14.56 0.003% * 0.1759% (0.74 0.02 0.02) = 0.000% HD3 LYS+ 110 - HE22 GLN 16 21.61 +/- 5.09 0.002% * 0.2176% (0.91 0.02 0.02) = 0.000% HB2 LYS+ 110 - HE22 GLN 16 20.33 +/- 4.10 0.002% * 0.2138% (0.90 0.02 0.02) = 0.000% HB VAL 65 - HE22 GLN 16 16.03 +/- 1.85 0.003% * 0.1411% (0.59 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.006% * 0.0371% (0.16 0.02 0.02) = 0.000% HG3 GLU- 56 - HE21 GLN 16 13.43 +/- 2.48 0.030% * 0.0076% (0.03 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 44 20.65 +/- 3.42 0.001% * 0.2075% (0.87 0.02 0.02) = 0.000% HB3 LEU 43 - HE22 GLN 16 17.55 +/- 2.99 0.003% * 0.0544% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN LYS+ 44 29.91 +/- 7.87 0.001% * 0.2065% (0.87 0.02 0.02) = 0.000% HB2 LEU 43 - HE21 GLN 16 16.96 +/- 2.75 0.004% * 0.0328% (0.14 0.02 0.02) = 0.000% HB VAL 87 - HE22 GLN 16 22.38 +/- 3.21 0.001% * 0.1498% (0.63 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN LYS+ 44 30.75 +/- 8.67 0.001% * 0.2102% (0.88 0.02 0.02) = 0.000% HD3 LYS+ 110 - HE21 GLN 16 21.72 +/- 5.41 0.003% * 0.0339% (0.14 0.02 0.02) = 0.000% HB VAL 65 - HE21 GLN 16 15.58 +/- 1.89 0.003% * 0.0220% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 110 - HE21 GLN 16 20.43 +/- 4.49 0.002% * 0.0333% (0.14 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.007% * 0.0058% (0.02 0.02 0.02) = 0.000% HB VAL 87 - HN LYS+ 44 30.35 +/- 5.69 0.000% * 0.1447% (0.61 0.02 0.02) = 0.000% HB3 LEU 43 - HE21 GLN 16 17.50 +/- 2.80 0.003% * 0.0085% (0.04 0.02 0.02) = 0.000% HB VAL 87 - HE21 GLN 16 22.38 +/- 2.79 0.001% * 0.0233% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 120 - HE22 GLN 16 42.14 +/- 9.19 0.000% * 0.1822% (0.76 0.02 0.02) = 0.000% HB VAL 125 - HN LYS+ 44 58.76 +/-15.86 0.000% * 0.1992% (0.83 0.02 0.02) = 0.000% HB VAL 125 - HE22 GLN 16 53.15 +/-12.12 0.000% * 0.2063% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 120 - HE21 GLN 16 42.21 +/- 9.55 0.000% * 0.0283% (0.12 0.02 0.02) = 0.000% HB VAL 125 - HE21 GLN 16 53.18 +/-12.35 0.000% * 0.0321% (0.13 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 779 (8.20, 7.90, 118.11 ppm): 24 chemical-shift based assignments, quality = 0.605, support = 4.55, residual support = 8.81: * HN GLU- 45 - HN LYS+ 44 2.57 +/- 0.21 98.277% * 77.5916% (0.61 1.00 4.56 8.82) = 99.881% kept HN VAL 94 - HE22 GLN 16 7.29 +/- 1.58 0.670% * 13.3404% (0.38 1.00 1.26 8.03) = 0.117% HN ALA 33 - HN LYS+ 44 11.15 +/- 2.94 0.102% * 0.4786% (0.85 1.00 0.02 0.02) = 0.001% HN VAL 94 - HE21 GLN 16 7.00 +/- 1.57 0.695% * 0.0329% (0.06 1.00 0.02 8.03) = 0.000% T HN GLU- 45 - HE22 GLN 16 14.74 +/- 2.49 0.005% * 3.5272% (0.63 10.00 0.02 0.02) = 0.000% HN VAL 105 - HE22 GLN 16 10.81 +/- 2.04 0.058% * 0.2302% (0.41 1.00 0.02 0.02) = 0.000% HN ALA 11 - HE22 GLN 16 11.77 +/- 1.45 0.017% * 0.3114% (0.55 1.00 0.02 0.02) = 0.000% HN VAL 105 - HE21 GLN 16 10.70 +/- 2.41 0.137% * 0.0358% (0.06 1.00 0.02 0.02) = 0.000% HN ALA 33 - HE22 GLN 16 16.24 +/- 3.14 0.006% * 0.4955% (0.88 1.00 0.02 0.02) = 0.000% T HN GLU- 45 - HE21 GLN 16 14.62 +/- 2.50 0.005% * 0.5489% (0.10 10.00 0.02 0.02) = 0.000% HN ALA 11 - HN LYS+ 44 23.01 +/- 5.50 0.005% * 0.3008% (0.54 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN LYS+ 44 20.77 +/- 3.78 0.004% * 0.2223% (0.40 1.00 0.02 0.02) = 0.000% HN ALA 11 - HE21 GLN 16 12.45 +/- 1.63 0.012% * 0.0485% (0.09 1.00 0.02 0.02) = 0.000% HN VAL 94 - HN LYS+ 44 16.63 +/- 2.99 0.003% * 0.2039% (0.36 1.00 0.02 0.02) = 0.000% HN ALA 33 - HE21 GLN 16 16.54 +/- 2.94 0.004% * 0.0771% (0.14 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HN LYS+ 44 40.79 +/-11.72 0.000% * 0.4915% (0.87 1.00 0.02 0.02) = 0.000% HN ASN 119 - HN LYS+ 44 45.08 +/-12.98 0.000% * 0.4302% (0.77 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HN LYS+ 44 47.38 +/-13.94 0.000% * 0.2414% (0.43 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HE22 GLN 16 33.58 +/- 7.33 0.000% * 0.5089% (0.91 1.00 0.02 0.02) = 0.000% HN ASN 119 - HE22 GLN 16 38.46 +/- 8.21 0.000% * 0.4454% (0.79 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HE21 GLN 16 33.66 +/- 7.70 0.000% * 0.0792% (0.14 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HE22 GLN 16 41.16 +/- 8.74 0.000% * 0.2499% (0.44 1.00 0.02 0.02) = 0.000% HN ASN 119 - HE21 GLN 16 38.53 +/- 8.58 0.000% * 0.0693% (0.12 1.00 0.02 0.02) = 0.000% HN LYS+ 120 - HE21 GLN 16 41.24 +/- 9.05 0.000% * 0.0389% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 780 (1.52, 7.90, 118.11 ppm): 27 chemical-shift based assignments, quality = 0.789, support = 3.16, residual support = 50.3: * HG LEU 43 - HN LYS+ 44 3.26 +/- 0.72 48.471% * 53.2024% (0.88 2.88 5.50) = 85.999% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 8.988% * 25.2130% (0.16 7.39 101.50) = 7.558% kept HG3 PRO 52 - HE22 GLN 16 5.18 +/- 1.44 9.384% * 12.8562% (0.41 1.50 708.91) = 4.023% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 18.047% * 2.1192% (0.03 3.99 101.50) = 1.275% kept HG3 PRO 52 - HE21 GLN 16 4.70 +/- 1.40 13.623% * 2.5065% (0.06 1.88 708.91) = 1.139% kept HB2 LYS+ 72 - HE22 GLN 16 9.89 +/- 1.95 0.181% * 0.2927% (0.70 0.02 0.02) = 0.002% HB2 LYS+ 72 - HE21 GLN 16 9.80 +/- 2.15 0.876% * 0.0456% (0.11 0.02 0.02) = 0.001% HG3 LYS+ 72 - HE22 GLN 16 10.78 +/- 2.45 0.117% * 0.3323% (0.79 0.02 0.02) = 0.001% HG3 LYS+ 72 - HE21 GLN 16 10.69 +/- 2.62 0.178% * 0.0517% (0.12 0.02 0.02) = 0.000% QG2 VAL 80 - HE22 GLN 16 11.50 +/- 2.03 0.032% * 0.2323% (0.55 0.02 0.02) = 0.000% HG LEU 43 - HE22 GLN 16 15.85 +/- 3.29 0.012% * 0.3830% (0.91 0.02 0.02) = 0.000% HG LEU 9 - HN LYS+ 44 25.78 +/- 7.30 0.005% * 0.3209% (0.77 0.02 0.02) = 0.000% QG2 VAL 80 - HE21 GLN 16 11.40 +/- 1.97 0.043% * 0.0362% (0.09 0.02 0.02) = 0.000% HG LEU 9 - HE22 GLN 16 16.90 +/- 2.30 0.004% * 0.3323% (0.79 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 44 15.81 +/- 2.53 0.005% * 0.1659% (0.40 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE22 GLN 16 18.83 +/- 3.14 0.002% * 0.3199% (0.76 0.02 0.02) = 0.000% QG2 VAL 80 - HN LYS+ 44 20.93 +/- 4.23 0.003% * 0.2244% (0.54 0.02 0.02) = 0.000% HG LEU 43 - HE21 GLN 16 15.80 +/- 3.09 0.011% * 0.0596% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN LYS+ 44 19.99 +/- 3.50 0.001% * 0.3209% (0.77 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN LYS+ 44 19.56 +/- 3.10 0.001% * 0.2827% (0.67 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 44 16.32 +/- 2.51 0.005% * 0.0659% (0.16 0.02 0.02) = 0.000% HB3 LEU 23 - HN LYS+ 44 20.27 +/- 4.78 0.003% * 0.1029% (0.25 0.02 0.02) = 0.000% HG LEU 9 - HE21 GLN 16 17.48 +/- 2.54 0.003% * 0.0517% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE21 GLN 16 18.68 +/- 3.54 0.003% * 0.0498% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN LYS+ 44 28.41 +/- 5.87 0.000% * 0.3090% (0.74 0.02 0.02) = 0.000% HB3 LEU 23 - HE22 GLN 16 20.83 +/- 2.07 0.001% * 0.1065% (0.25 0.02 0.02) = 0.000% HB3 LEU 23 - HE21 GLN 16 21.27 +/- 2.21 0.001% * 0.0166% (0.04 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 781 (0.91, 7.90, 118.11 ppm): 54 chemical-shift based assignments, quality = 0.362, support = 5.81, residual support = 72.3: QD1 LEU 17 - HE22 GLN 16 3.48 +/- 1.00 29.652% * 11.4464% (0.20 6.28 71.67) = 46.445% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 6.102% * 35.2473% (0.53 7.39 101.50) = 29.433% kept QG1 VAL 47 - HN LYS+ 44 4.76 +/- 0.78 6.262% * 6.9436% (0.79 0.98 2.80) = 5.950% kept QD1 LEU 17 - HE21 GLN 16 3.62 +/- 1.06 26.559% * 1.4682% (0.03 5.18 71.67) = 5.336% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 12.211% * 2.9626% (0.08 3.99 101.50) = 4.951% kept HG13 ILE 68 - HE22 GLN 16 6.92 +/- 1.89 1.782% * 18.3348% (0.90 2.29 1.02) = 4.471% kept QG2 VAL 73 - HE22 GLN 16 6.27 +/- 1.47 1.087% * 17.7385% (0.66 2.99 3.84) = 2.638% kept HG13 ILE 68 - HE21 GLN 16 6.70 +/- 1.86 2.075% * 1.2697% (0.14 1.02 1.02) = 0.361% QG2 VAL 73 - HE21 GLN 16 6.24 +/- 1.42 1.545% * 1.5246% (0.10 1.65 3.84) = 0.322% QD1 LEU 67 - HN LYS+ 44 10.05 +/- 3.54 1.618% * 0.1495% (0.83 0.02 0.02) = 0.033% QG2 VAL 47 - HN LYS+ 44 5.66 +/- 1.06 2.895% * 0.0313% (0.17 0.02 2.80) = 0.012% QG1 VAL 40 - HN LYS+ 44 5.66 +/- 0.95 2.609% * 0.0277% (0.15 0.02 0.02) = 0.010% QG2 VAL 105 - HE22 GLN 16 11.21 +/- 2.47 0.453% * 0.1419% (0.79 0.02 0.02) = 0.009% QG2 VAL 99 - HE22 GLN 16 7.61 +/- 1.66 0.545% * 0.1124% (0.63 0.02 2.84) = 0.008% QG2 VAL 105 - HE21 GLN 16 11.15 +/- 2.74 2.064% * 0.0221% (0.12 0.02 0.02) = 0.006% QG1 VAL 47 - HE22 GLN 16 10.97 +/- 3.27 0.188% * 0.1467% (0.82 0.02 0.02) = 0.004% QD1 LEU 67 - HE22 GLN 16 10.28 +/- 1.73 0.088% * 0.1548% (0.86 0.02 0.02) = 0.002% QG1 VAL 105 - HE22 GLN 16 10.47 +/- 2.54 0.337% * 0.0324% (0.18 0.02 0.02) = 0.001% QG1 VAL 105 - HN LYS+ 44 18.30 +/- 3.75 0.338% * 0.0313% (0.17 0.02 0.02) = 0.001% QG2 VAL 99 - HE21 GLN 16 7.66 +/- 1.52 0.451% * 0.0175% (0.10 0.02 2.84) = 0.001% QG2 VAL 99 - HN LYS+ 44 16.89 +/- 4.35 0.070% * 0.1085% (0.61 0.02 0.02) = 0.001% QD1 ILE 100 - HE22 GLN 16 10.10 +/- 1.88 0.102% * 0.0700% (0.39 0.02 0.02) = 0.001% QG2 VAL 105 - HN LYS+ 44 19.40 +/- 3.85 0.028% * 0.1371% (0.77 0.02 0.02) = 0.001% QG1 VAL 47 - HE21 GLN 16 10.77 +/- 3.11 0.142% * 0.0228% (0.13 0.02 0.02) = 0.000% QG1 VAL 105 - HE21 GLN 16 10.40 +/- 2.60 0.442% * 0.0050% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE22 GLN 16 15.63 +/- 3.01 0.011% * 0.1604% (0.90 0.02 0.02) = 0.000% QG2 VAL 47 - HE22 GLN 16 11.45 +/- 2.68 0.053% * 0.0324% (0.18 0.02 0.02) = 0.000% QD1 LEU 67 - HE21 GLN 16 9.98 +/- 1.66 0.071% * 0.0241% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN LYS+ 44 48.92 +/-15.24 0.013% * 0.1147% (0.64 0.02 0.02) = 0.000% QG1 VAL 80 - HE22 GLN 16 12.54 +/- 2.09 0.017% * 0.0796% (0.44 0.02 0.02) = 0.000% HG13 ILE 68 - HN LYS+ 44 15.50 +/- 2.34 0.006% * 0.1549% (0.87 0.02 0.02) = 0.000% QD1 ILE 100 - HE21 GLN 16 10.12 +/- 1.86 0.077% * 0.0109% (0.06 0.02 0.02) = 0.000% QG2 VAL 73 - HN LYS+ 44 15.95 +/- 2.91 0.006% * 0.1147% (0.64 0.02 0.02) = 0.000% QD1 LEU 17 - HN LYS+ 44 13.54 +/- 2.69 0.013% * 0.0352% (0.20 0.02 0.02) = 0.000% QG2 VAL 87 - HE22 GLN 16 18.83 +/- 2.44 0.002% * 0.1579% (0.88 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 44 16.32 +/- 2.51 0.003% * 0.0922% (0.51 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE21 GLN 16 15.56 +/- 2.73 0.011% * 0.0250% (0.14 0.02 0.02) = 0.000% QG1 VAL 80 - HE21 GLN 16 12.46 +/- 2.01 0.019% * 0.0124% (0.07 0.02 0.02) = 0.000% QG2 VAL 47 - HE21 GLN 16 11.21 +/- 2.49 0.043% * 0.0050% (0.03 0.02 0.02) = 0.000% QD1 ILE 100 - HN LYS+ 44 19.96 +/- 3.64 0.003% * 0.0676% (0.38 0.02 0.02) = 0.000% QG1 VAL 122 - HN LYS+ 44 44.48 +/-12.85 0.001% * 0.0539% (0.30 0.02 0.02) = 0.000% QG1 VAL 40 - HE22 GLN 16 17.50 +/- 3.26 0.002% * 0.0287% (0.16 0.02 0.02) = 0.000% QG2 VAL 87 - HN LYS+ 44 25.21 +/- 5.07 0.000% * 0.1525% (0.85 0.02 0.02) = 0.000% QG1 VAL 80 - HN LYS+ 44 22.25 +/- 4.19 0.001% * 0.0769% (0.43 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN LYS+ 44 26.46 +/- 4.03 0.000% * 0.1549% (0.87 0.02 0.02) = 0.000% QG2 VAL 87 - HE21 GLN 16 18.80 +/- 2.06 0.002% * 0.0246% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE22 GLN 16 43.11 +/-10.20 0.000% * 0.1188% (0.66 0.02 0.02) = 0.000% QG1 VAL 40 - HE21 GLN 16 17.48 +/- 3.07 0.002% * 0.0045% (0.02 0.02 0.02) = 0.000% QG1 VAL 122 - HE22 GLN 16 39.53 +/- 8.83 0.000% * 0.0558% (0.31 0.02 0.02) = 0.000% QG2 VAL 125 - HN LYS+ 44 49.10 +/-13.74 0.000% * 0.0313% (0.17 0.02 0.02) = 0.000% QG2 VAL 125 - HE22 GLN 16 44.56 +/-10.72 0.000% * 0.0324% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE21 GLN 16 43.18 +/-10.54 0.000% * 0.0185% (0.10 0.02 0.02) = 0.000% QG1 VAL 122 - HE21 GLN 16 39.57 +/- 9.08 0.000% * 0.0087% (0.05 0.02 0.02) = 0.000% QG2 VAL 125 - HE21 GLN 16 44.59 +/-10.93 0.000% * 0.0050% (0.03 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.80, 7.90, 118.11 ppm): 54 chemical-shift based assignments, quality = 0.699, support = 3.19, residual support = 153.3: O HB3 LYS+ 44 - HN LYS+ 44 3.14 +/- 0.29 50.585% * 41.0722% (0.85 2.11 7.53) = 78.427% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 10.218% * 33.9385% (0.22 6.79 708.91) = 13.090% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 30.939% * 6.5945% (0.03 8.48 708.91) = 7.702% kept HB3 ARG+ 53 - HE22 GLN 16 7.19 +/- 1.64 2.423% * 6.7555% (0.31 0.95 0.02) = 0.618% HB3 ARG+ 53 - HE21 GLN 16 6.65 +/- 1.69 4.059% * 1.0213% (0.05 0.92 0.02) = 0.156% HB VAL 73 - HE22 GLN 16 8.15 +/- 1.67 0.544% * 0.0827% (0.18 0.02 3.84) = 0.002% HB3 LYS+ 44 - HE22 GLN 16 15.19 +/- 4.10 0.091% * 0.4034% (0.88 0.02 0.02) = 0.001% HD3 LYS+ 72 - HE22 GLN 16 10.94 +/- 2.29 0.146% * 0.1874% (0.41 0.02 0.02) = 0.001% HB3 LYS+ 63 - HN LYS+ 44 11.78 +/- 3.21 0.065% * 0.3727% (0.81 0.02 0.02) = 0.001% HD3 LYS+ 72 - HE21 GLN 16 10.81 +/- 2.48 0.333% * 0.0292% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE21 GLN 16 14.98 +/- 4.03 0.122% * 0.0628% (0.14 0.02 0.02) = 0.000% HB VAL 73 - HE21 GLN 16 8.16 +/- 1.36 0.382% * 0.0129% (0.03 0.02 3.84) = 0.000% HG2 PRO 31 - HN LYS+ 44 15.30 +/- 3.63 0.015% * 0.3233% (0.71 0.02 0.02) = 0.000% HG2 PRO 31 - HE22 GLN 16 15.84 +/- 3.44 0.010% * 0.3347% (0.73 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 44 16.68 +/- 3.50 0.016% * 0.1377% (0.30 0.02 0.02) = 0.000% HB3 HIS+ 7 - HE22 GLN 16 19.09 +/- 2.88 0.003% * 0.4143% (0.91 0.02 0.02) = 0.000% HD2 LYS+ 110 - HE22 GLN 16 21.53 +/- 5.32 0.003% * 0.3955% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE22 GLN 16 18.09 +/- 2.87 0.002% * 0.4180% (0.91 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE22 GLN 16 17.56 +/- 2.11 0.002% * 0.3859% (0.84 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 44 14.93 +/- 1.93 0.006% * 0.0966% (0.21 0.02 0.02) = 0.000% HB3 PRO 116 - HN LYS+ 44 38.86 +/-11.26 0.001% * 0.3086% (0.67 0.02 0.02) = 0.000% HG2 PRO 31 - HE21 GLN 16 16.25 +/- 3.29 0.007% * 0.0521% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN LYS+ 44 35.19 +/- 9.87 0.001% * 0.4029% (0.88 0.02 0.02) = 0.000% HB2 GLU- 109 - HE22 GLN 16 19.44 +/- 2.95 0.001% * 0.2367% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 44 20.52 +/- 3.55 0.001% * 0.1810% (0.40 0.02 0.02) = 0.000% HG2 LYS+ 108 - HE22 GLN 16 18.18 +/- 2.31 0.002% * 0.1290% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 110 - HE21 GLN 16 21.68 +/- 5.57 0.004% * 0.0615% (0.13 0.02 0.02) = 0.000% HB3 HIS+ 7 - HE21 GLN 16 19.61 +/- 3.01 0.003% * 0.0645% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 111 - HE22 GLN 16 23.58 +/- 3.91 0.000% * 0.4034% (0.88 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE21 GLN 16 17.19 +/- 2.35 0.003% * 0.0601% (0.13 0.02 0.02) = 0.000% HD2 LYS+ 110 - HN LYS+ 44 30.84 +/- 8.61 0.000% * 0.3819% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE21 GLN 16 17.99 +/- 3.30 0.003% * 0.0651% (0.14 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN LYS+ 44 27.48 +/- 6.25 0.000% * 0.4002% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE22 GLN 16 27.17 +/- 5.89 0.000% * 0.4171% (0.91 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 44 27.89 +/- 6.23 0.000% * 0.4038% (0.88 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 44 19.08 +/- 3.11 0.001% * 0.0799% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN LYS+ 44 42.21 +/-11.80 0.000% * 0.4029% (0.88 0.02 0.02) = 0.000% HB2 GLU- 109 - HE21 GLN 16 19.51 +/- 3.28 0.002% * 0.0368% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN LYS+ 44 42.49 +/-11.95 0.000% * 0.4029% (0.88 0.02 0.02) = 0.000% HB3 PRO 116 - HE22 GLN 16 31.29 +/- 7.11 0.000% * 0.3195% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 44 32.73 +/- 8.03 0.000% * 0.3896% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE22 GLN 16 35.13 +/- 7.33 0.000% * 0.4171% (0.91 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 44 29.40 +/- 6.60 0.000% * 0.2286% (0.50 0.02 0.02) = 0.000% HG2 LYS+ 108 - HE21 GLN 16 18.04 +/- 2.65 0.002% * 0.0201% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE22 GLN 16 35.61 +/- 7.38 0.000% * 0.4171% (0.91 0.02 0.02) = 0.000% HB3 LYS+ 111 - HE21 GLN 16 23.63 +/- 4.38 0.001% * 0.0628% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN LYS+ 44 27.74 +/- 5.68 0.000% * 0.1246% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE21 GLN 16 27.22 +/- 6.35 0.000% * 0.0649% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 44 43.67 +/-12.06 0.000% * 0.1123% (0.25 0.02 0.02) = 0.000% HB3 PRO 116 - HE21 GLN 16 31.36 +/- 7.53 0.000% * 0.0497% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 117 - HE22 GLN 16 36.92 +/- 7.25 0.000% * 0.1162% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE21 GLN 16 35.24 +/- 7.65 0.000% * 0.0649% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE21 GLN 16 35.72 +/- 7.70 0.000% * 0.0649% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 117 - HE21 GLN 16 37.05 +/- 7.50 0.000% * 0.0181% (0.04 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 783 (3.78, 7.90, 118.11 ppm): 15 chemical-shift based assignments, quality = 0.35, support = 5.59, residual support = 369.3: O HA LYS+ 44 - HN LYS+ 44 2.82 +/- 0.06 65.654% * 12.8829% (0.24 3.56 7.53) = 48.423% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 7.348% * 71.9436% (0.70 6.79 708.91) = 30.264% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 26.628% * 13.9792% (0.11 8.48 708.91) = 21.311% kept HA ILE 48 - HN LYS+ 44 9.10 +/- 0.84 0.072% * 0.2170% (0.71 0.02 0.02) = 0.001% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.068% * 0.2247% (0.74 0.02 0.02) = 0.001% HA ILE 48 - HE21 GLN 16 10.22 +/- 2.31 0.175% * 0.0350% (0.12 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.019% * 0.0749% (0.25 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 44 14.93 +/- 1.93 0.004% * 0.2047% (0.67 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.026% * 0.0117% (0.04 0.02 0.02) = 0.000% HB3 SER 27 - HE22 GLN 16 18.04 +/- 3.70 0.002% * 0.1460% (0.48 0.02 0.02) = 0.000% HB3 SER 27 - HN LYS+ 44 20.73 +/- 4.19 0.001% * 0.1410% (0.46 0.02 0.02) = 0.000% HB3 SER 27 - HE21 GLN 16 18.57 +/- 3.67 0.002% * 0.0227% (0.07 0.02 0.02) = 0.000% HD3 PRO 112 - HE22 GLN 16 22.94 +/- 4.37 0.001% * 0.0549% (0.18 0.02 0.02) = 0.000% HD3 PRO 112 - HN LYS+ 44 32.11 +/- 9.17 0.000% * 0.0530% (0.17 0.02 0.02) = 0.000% HD3 PRO 112 - HE21 GLN 16 22.99 +/- 4.77 0.001% * 0.0085% (0.03 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 784 (8.82, 8.83, 118.01 ppm): 1 diagonal assignment: * HN LYS+ 60 - HN LYS+ 60 (0.89) kept Peak 785 (4.26, 8.83, 118.01 ppm): 19 chemical-shift based assignments, quality = 0.621, support = 3.22, residual support = 17.2: O HA PRO 59 - HN LYS+ 60 3.34 +/- 0.24 77.854% * 46.1521% (0.60 3.27 17.23) = 78.550% kept HD3 PRO 59 - HN LYS+ 60 4.40 +/- 0.53 20.069% * 48.8697% (0.68 3.05 17.23) = 21.440% kept HA VAL 65 - HN LYS+ 60 10.44 +/- 2.55 0.556% * 0.3559% (0.76 0.02 0.02) = 0.004% HA GLU- 56 - HN LYS+ 60 10.08 +/- 1.53 0.206% * 0.4495% (0.96 0.02 0.02) = 0.002% HA GLU- 54 - HN LYS+ 60 10.61 +/- 3.19 0.812% * 0.0816% (0.17 0.02 0.02) = 0.001% HA ALA 91 - HN LYS+ 60 19.16 +/- 5.44 0.133% * 0.3013% (0.64 0.02 0.02) = 0.001% HA PRO 52 - HN LYS+ 60 11.84 +/- 1.71 0.059% * 0.3199% (0.68 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 60 12.37 +/- 3.14 0.249% * 0.0719% (0.15 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 60 18.02 +/- 3.32 0.009% * 0.4616% (0.99 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 60 14.23 +/- 1.27 0.016% * 0.1935% (0.41 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 60 20.60 +/- 4.85 0.020% * 0.1161% (0.25 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 60 19.42 +/- 3.09 0.005% * 0.4616% (0.99 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 60 17.72 +/- 2.26 0.005% * 0.2643% (0.56 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 60 25.26 +/- 5.35 0.004% * 0.3013% (0.64 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 60 24.99 +/- 4.91 0.002% * 0.3199% (0.68 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 60 24.33 +/- 4.51 0.002% * 0.3730% (0.80 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 60 34.39 +/- 8.33 0.000% * 0.4177% (0.89 0.02 0.02) = 0.000% HA HIS+ 4 - HN LYS+ 60 30.60 +/- 5.06 0.000% * 0.3730% (0.80 0.02 0.02) = 0.000% HA HIS+ 8 - HN LYS+ 60 27.52 +/- 5.37 0.001% * 0.1161% (0.25 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 786 (7.43, 8.83, 118.01 ppm): 3 chemical-shift based assignments, quality = 0.96, support = 4.75, residual support = 12.4: * T HN THR 61 - HN LYS+ 60 3.33 +/- 0.52 98.698% * 99.8787% (0.96 10.00 4.75 12.39) = 100.000% kept HN GLU- 64 - HN LYS+ 60 8.26 +/- 1.41 1.292% * 0.0181% (0.17 1.00 0.02 0.02) = 0.000% HE21 GLN 16 - HN LYS+ 60 16.48 +/- 1.25 0.010% * 0.1032% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.04 A, kept. Peak 787 (1.84, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.945, support = 4.88, residual support = 17.2: O HB2 PRO 59 - HN LYS+ 60 2.24 +/- 0.70 89.809% * 48.1098% (0.94 4.88 17.23) = 92.845% kept * O HB3 PRO 59 - HN LYS+ 60 3.57 +/- 0.43 6.540% * 50.7983% (1.00 4.88 17.23) = 7.139% kept HB2 LYS+ 66 - HN LYS+ 60 8.65 +/- 2.51 3.622% * 0.2010% (0.96 0.02 0.98) = 0.016% HB3 LYS+ 72 - HN LYS+ 60 18.71 +/- 3.92 0.006% * 0.1347% (0.64 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 60 19.09 +/- 4.52 0.010% * 0.0711% (0.34 0.02 0.02) = 0.000% HB2 PRO 104 - HN LYS+ 60 18.28 +/- 4.07 0.003% * 0.1263% (0.60 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 60 14.23 +/- 1.27 0.006% * 0.0542% (0.26 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 60 18.78 +/- 2.49 0.002% * 0.1347% (0.64 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 60 27.54 +/- 6.26 0.001% * 0.0519% (0.25 0.02 0.02) = 0.000% HG3 PRO 112 - HN LYS+ 60 30.32 +/- 7.17 0.000% * 0.2083% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 60 41.58 +/- 9.98 0.000% * 0.1096% (0.52 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 788 (1.42, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.484, support = 4.36, residual support = 19.4: * O HB3 LYS+ 60 - HN LYS+ 60 2.98 +/- 0.56 99.665% * 93.7441% (0.48 4.36 19.42) = 99.998% kept HG3 LYS+ 55 - HN LYS+ 60 11.08 +/- 2.43 0.195% * 0.6410% (0.72 0.02 0.02) = 0.001% HD3 LYS+ 44 - HN LYS+ 60 13.53 +/- 4.42 0.089% * 0.8653% (0.98 0.02 0.02) = 0.001% QB ALA 42 - HN LYS+ 60 14.30 +/- 2.96 0.018% * 0.7069% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN LYS+ 60 25.12 +/- 5.46 0.006% * 0.8653% (0.98 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 60 15.58 +/- 1.70 0.010% * 0.3358% (0.38 0.02 0.02) = 0.000% QG2 THR 38 - HN LYS+ 60 17.81 +/- 3.41 0.004% * 0.7658% (0.86 0.02 0.02) = 0.000% QB ALA 37 - HN LYS+ 60 18.97 +/- 2.77 0.003% * 0.7658% (0.86 0.02 0.02) = 0.000% HG LEU 90 - HN LYS+ 60 21.28 +/- 5.12 0.006% * 0.3629% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 60 21.37 +/- 4.69 0.003% * 0.2725% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN LYS+ 60 33.19 +/- 8.39 0.001% * 0.6747% (0.76 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.37, 8.83, 118.01 ppm): 14 chemical-shift based assignments, quality = 0.995, support = 5.17, residual support = 19.4: * O HA LYS+ 60 - HN LYS+ 60 2.80 +/- 0.11 99.673% * 96.5884% (1.00 5.17 19.42) = 99.999% kept HA ASN 57 - HN LYS+ 60 8.50 +/- 1.24 0.306% * 0.3660% (0.98 0.02 0.02) = 0.001% HA TRP 51 - HN LYS+ 60 13.75 +/- 1.30 0.009% * 0.3119% (0.83 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 60 14.23 +/- 1.27 0.007% * 0.1276% (0.34 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 60 17.72 +/- 2.26 0.002% * 0.3725% (0.99 0.02 0.02) = 0.000% HA THR 38 - HN LYS+ 60 21.00 +/- 3.50 0.001% * 0.3660% (0.98 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 60 22.87 +/- 3.02 0.000% * 0.3701% (0.99 0.02 0.02) = 0.000% HA SER 88 - HN LYS+ 60 26.26 +/- 6.08 0.001% * 0.1817% (0.48 0.02 0.02) = 0.000% HA2 GLY 26 - HN LYS+ 60 28.10 +/- 6.04 0.000% * 0.2853% (0.76 0.02 0.02) = 0.000% HA1 GLY 26 - HN LYS+ 60 28.12 +/- 6.21 0.000% * 0.1535% (0.41 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN LYS+ 60 31.64 +/- 4.79 0.000% * 0.3239% (0.86 0.02 0.02) = 0.000% HA HIS+ 3 - HN LYS+ 60 31.88 +/- 6.09 0.000% * 0.1152% (0.31 0.02 0.02) = 0.000% HA LYS+ 117 - HN LYS+ 60 40.14 +/- 9.66 0.000% * 0.2415% (0.64 0.02 0.02) = 0.000% HA MET 1 - HN LYS+ 60 34.73 +/- 6.94 0.000% * 0.1964% (0.52 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.57, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.974, support = 3.84, residual support = 19.4: HD3 LYS+ 60 - HN LYS+ 60 3.23 +/- 0.83 54.361% * 54.1625% (0.96 4.20 19.42) = 59.317% kept * HG3 LYS+ 60 - HN LYS+ 60 3.34 +/- 0.71 45.559% * 44.3251% (1.00 3.32 19.42) = 40.683% kept HB2 PRO 31 - HN LYS+ 60 21.89 +/- 5.40 0.050% * 0.2468% (0.92 0.02 0.02) = 0.000% HG LEU 17 - HN LYS+ 60 17.24 +/- 1.88 0.004% * 0.2649% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 60 19.82 +/- 3.28 0.003% * 0.2667% (0.99 0.02 0.02) = 0.000% HB3 LEU 90 - HN LYS+ 60 20.87 +/- 5.62 0.005% * 0.1621% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LYS+ 60 21.06 +/- 4.58 0.005% * 0.1406% (0.52 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 60 14.23 +/- 1.27 0.011% * 0.0386% (0.14 0.02 0.02) = 0.000% HB3 LEU 9 - HN LYS+ 60 27.15 +/- 6.14 0.001% * 0.1621% (0.60 0.02 0.02) = 0.000% HG13 ILE 29 - HN LYS+ 60 24.63 +/- 5.59 0.001% * 0.1301% (0.48 0.02 0.02) = 0.000% QG2 THR 24 - HN LYS+ 60 26.62 +/- 4.46 0.000% * 0.1003% (0.37 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.70, 8.83, 118.01 ppm): 13 chemical-shift based assignments, quality = 0.994, support = 3.27, residual support = 17.2: * HG2 PRO 59 - HN LYS+ 60 3.72 +/- 0.65 89.426% * 96.1730% (1.00 3.27 17.23) = 99.948% kept QG2 ILE 48 - HN LYS+ 60 7.64 +/- 2.27 7.769% * 0.4493% (0.76 0.02 0.02) = 0.041% HG LEU 67 - HN LYS+ 60 11.55 +/- 3.54 1.300% * 0.5866% (0.99 0.02 0.02) = 0.009% QG1 VAL 62 - HN LYS+ 60 8.12 +/- 0.77 0.980% * 0.0907% (0.15 0.02 0.02) = 0.001% QG2 ILE 101 - HN LYS+ 60 14.45 +/- 2.53 0.084% * 0.5099% (0.86 0.02 0.02) = 0.000% QG2 VAL 94 - HN LYS+ 60 13.87 +/- 2.61 0.093% * 0.3566% (0.60 0.02 0.02) = 0.000% QD1 ILE 68 - HN LYS+ 60 12.63 +/- 2.42 0.233% * 0.0907% (0.15 0.02 0.02) = 0.000% QD1 ILE 19 - HN LYS+ 60 16.46 +/- 2.13 0.026% * 0.4038% (0.68 0.02 0.02) = 0.000% QG2 VAL 40 - HN LYS+ 60 15.91 +/- 3.87 0.049% * 0.1814% (0.31 0.02 0.02) = 0.000% HB2 LEU 9 - HN LYS+ 60 26.89 +/- 5.94 0.009% * 0.5879% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 60 19.31 +/- 3.03 0.012% * 0.3328% (0.56 0.02 0.02) = 0.000% QD2 LEU 9 - HN LYS+ 60 23.15 +/- 5.16 0.018% * 0.0907% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN LYS+ 60 46.43 +/-13.09 0.001% * 0.1466% (0.25 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 792 (0.94, 8.16, 118.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 793 (2.09, 8.16, 118.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB VAL 87 - HN SER 88 Peak unassigned. Peak 794 (7.60, 7.61, 117.98 ppm): 2 diagonal assignments: * HN ASP- 25 - HN ASP- 25 (0.96) kept HE21 GLN 16 - HE21 GLN 16 (0.52) kept Peak 795 (8.11, 7.61, 117.98 ppm): 12 chemical-shift based assignments, quality = 0.447, support = 6.14, residual support = 50.5: O T HE22 GLN 16 - HE21 GLN 16 1.73 +/- 0.00 88.869% * 18.8011% (0.21 10.00 7.93 74.32) = 65.369% kept * T HN GLY 26 - HN ASP- 25 2.52 +/- 0.24 11.130% * 79.5255% (0.89 10.00 2.76 5.55) = 34.631% kept T HN GLY 26 - HE21 GLN 16 21.35 +/- 3.05 0.000% * 0.5645% (0.63 10.00 0.02 0.02) = 0.000% T HN SER 88 - HE21 GLN 16 19.92 +/- 2.26 0.000% * 0.6170% (0.69 10.00 0.02 0.02) = 0.000% HN GLY 2 - HE21 GLN 16 24.27 +/- 5.31 0.000% * 0.0607% (0.68 1.00 0.02 0.02) = 0.000% HN HIS+ 3 - HE21 GLN 16 22.47 +/- 3.92 0.000% * 0.0607% (0.68 1.00 0.02 0.02) = 0.000% HN SER 88 - HN ASP- 25 32.31 +/- 8.62 0.000% * 0.0869% (0.98 1.00 0.02 0.02) = 0.000% HN HIS+ 3 - HN ASP- 25 29.94 +/- 8.02 0.000% * 0.0856% (0.96 1.00 0.02 0.02) = 0.000% HE22 GLN 16 - HN ASP- 25 21.69 +/- 2.85 0.000% * 0.0265% (0.30 1.00 0.02 0.02) = 0.000% HN GLY 2 - HN ASP- 25 31.63 +/- 8.95 0.000% * 0.0856% (0.96 1.00 0.02 0.02) = 0.000% HN VAL 122 - HN ASP- 25 49.36 +/-15.10 0.000% * 0.0502% (0.56 1.00 0.02 0.02) = 0.000% HN VAL 122 - HE21 GLN 16 45.98 +/-10.22 0.000% * 0.0356% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 796 (2.62, 7.61, 117.98 ppm): 14 chemical-shift based assignments, quality = 0.854, support = 4.42, residual support = 232.0: * O HB2 ASP- 25 - HN ASP- 25 2.43 +/- 0.36 79.970% * 33.8283% (1.00 2.50 5.88) = 67.830% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 19.967% * 64.2554% (0.56 8.48 708.91) = 32.169% kept HE2 LYS+ 20 - HN ASP- 25 12.08 +/- 2.57 0.037% * 0.2700% (0.99 0.02 0.02) = 0.000% HE2 LYS+ 20 - HE21 GLN 16 12.63 +/- 2.42 0.010% * 0.1916% (0.70 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.004% * 0.1912% (0.70 0.02 0.02) = 0.000% HB3 ASP- 82 - HE21 GLN 16 13.82 +/- 2.49 0.007% * 0.0655% (0.24 0.02 0.02) = 0.000% HB2 PHE 34 - HN ASP- 25 17.50 +/- 2.47 0.001% * 0.1213% (0.45 0.02 0.02) = 0.000% HB2 PHE 34 - HE21 GLN 16 16.31 +/- 1.88 0.001% * 0.0861% (0.32 0.02 0.02) = 0.000% HB2 ASP- 25 - HE21 GLN 16 22.46 +/- 3.80 0.001% * 0.1921% (0.71 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 25 28.09 +/- 4.85 0.000% * 0.2693% (0.99 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 25 23.15 +/- 3.00 0.000% * 0.2136% (0.79 0.02 0.02) = 0.000% HB3 ASP- 36 - HN ASP- 25 22.24 +/- 3.94 0.000% * 0.1306% (0.48 0.02 0.02) = 0.000% HB3 ASP- 36 - HE21 GLN 16 21.30 +/- 3.87 0.000% * 0.0927% (0.34 0.02 0.02) = 0.000% HB3 ASP- 82 - HN ASP- 25 28.59 +/- 7.77 0.000% * 0.0923% (0.34 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 797 (9.35, 7.61, 117.98 ppm): 2 chemical-shift based assignments, quality = 0.797, support = 4.05, residual support = 11.3: * T HN THR 24 - HN ASP- 25 2.41 +/- 0.12 100.000% * 99.2952% (0.80 10.00 4.05 11.34) = 100.000% kept T HN THR 24 - HE21 GLN 16 22.16 +/- 2.54 0.000% * 0.7048% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 798 (4.60, 7.61, 117.98 ppm): 10 chemical-shift based assignments, quality = 0.757, support = 4.36, residual support = 111.9: * O HA ASP- 25 - HN ASP- 25 2.88 +/- 0.03 70.353% * 69.0598% (0.86 3.63 5.88) = 84.916% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 29.518% * 29.2364% (0.16 8.48 708.91) = 15.083% kept HA LYS+ 72 - HE21 GLN 16 9.69 +/- 1.67 0.123% * 0.0693% (0.16 0.02 0.02) = 0.000% HA LEU 9 - HE21 GLN 16 16.54 +/- 2.25 0.003% * 0.2259% (0.51 0.02 0.02) = 0.000% HA HIS+ 6 - HE21 GLN 16 20.92 +/- 2.83 0.001% * 0.2598% (0.59 0.02 0.02) = 0.000% HA HIS+ 6 - HN ASP- 25 28.98 +/- 7.57 0.000% * 0.3660% (0.83 0.02 0.02) = 0.000% HA ASP- 25 - HE21 GLN 16 23.45 +/- 3.65 0.000% * 0.2698% (0.61 0.02 0.02) = 0.000% HA LEU 9 - HN ASP- 25 25.71 +/- 5.46 0.000% * 0.3182% (0.72 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 25 23.15 +/- 3.00 0.000% * 0.0972% (0.22 0.02 0.02) = 0.000% HA LYS+ 72 - HN ASP- 25 25.10 +/- 4.68 0.000% * 0.0976% (0.22 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 799 (3.09, 7.61, 117.98 ppm): 10 chemical-shift based assignments, quality = 0.828, support = 5.9, residual support = 406.3: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 35.594% * 69.5983% (0.70 8.48 708.91) = 56.963% kept * O HB3 ASP- 25 - HN ASP- 25 3.14 +/- 0.37 64.334% * 29.0935% (1.00 2.50 5.88) = 43.037% kept HA VAL 47 - HE21 GLN 16 12.36 +/- 2.54 0.036% * 0.1594% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 78 - HE21 GLN 16 15.07 +/- 2.67 0.020% * 0.1648% (0.70 0.02 0.02) = 0.000% HA VAL 47 - HN ASP- 25 21.92 +/- 4.08 0.003% * 0.2246% (0.96 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.011% * 0.0542% (0.23 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 25 23.15 +/- 3.00 0.001% * 0.2313% (0.99 0.02 0.02) = 0.000% HB3 ASP- 25 - HE21 GLN 16 22.25 +/- 3.54 0.001% * 0.1652% (0.71 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN ASP- 25 29.65 +/- 8.01 0.000% * 0.2322% (0.99 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 25 28.09 +/- 4.85 0.000% * 0.0764% (0.33 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.40, 7.61, 117.98 ppm): 24 chemical-shift based assignments, quality = 0.527, support = 4.9, residual support = 260.4: * O HA THR 24 - HN ASP- 25 3.51 +/- 0.07 46.761% * 28.7340% (0.76 2.81 11.34) = 52.877% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 34.672% * 26.2544% (0.23 8.48 708.91) = 35.823% kept HA TRP 51 - HE21 GLN 16 4.34 +/- 1.22 16.731% * 15.5633% (0.34 3.36 3.66) = 10.247% kept HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.977% * 27.2756% (0.67 3.04 3.84) = 1.049% kept HA HIS+ 14 - HE21 GLN 16 7.90 +/- 1.09 0.768% * 0.1382% (0.51 0.02 3.28) = 0.004% HA LYS+ 66 - HE21 GLN 16 11.59 +/- 1.66 0.058% * 0.0926% (0.34 0.02 0.02) = 0.000% HA HIS+ 14 - HN ASP- 25 20.82 +/- 3.23 0.003% * 0.1947% (0.72 0.02 0.02) = 0.000% HA SER 88 - HN ASP- 25 32.62 +/- 8.95 0.002% * 0.2239% (0.83 0.02 0.02) = 0.000% HA ASN 57 - HE21 GLN 16 15.08 +/- 2.19 0.009% * 0.0529% (0.20 0.02 0.02) = 0.000% HA SER 88 - HE21 GLN 16 20.42 +/- 2.26 0.002% * 0.1589% (0.59 0.02 0.02) = 0.000% HA LYS+ 60 - HE21 GLN 16 17.75 +/- 1.79 0.004% * 0.0377% (0.14 0.02 0.02) = 0.000% HA TRP 51 - HN ASP- 25 22.76 +/- 3.07 0.001% * 0.1305% (0.48 0.02 0.02) = 0.000% HA VAL 73 - HN ASP- 25 24.41 +/- 3.85 0.000% * 0.2532% (0.94 0.02 0.02) = 0.000% HA THR 24 - HE21 GLN 16 23.20 +/- 2.67 0.001% * 0.1454% (0.54 0.02 0.02) = 0.000% HA THR 38 - HN ASP- 25 21.26 +/- 4.29 0.002% * 0.0363% (0.13 0.02 0.02) = 0.000% HA ALA 37 - HN ASP- 25 22.72 +/- 4.38 0.001% * 0.0668% (0.25 0.02 0.02) = 0.000% HA ALA 37 - HE21 GLN 16 22.39 +/- 3.61 0.002% * 0.0474% (0.18 0.02 0.02) = 0.000% HA LYS+ 66 - HN ASP- 25 26.54 +/- 4.38 0.001% * 0.1305% (0.48 0.02 0.02) = 0.000% HA ASN 57 - HN ASP- 25 29.17 +/- 6.23 0.001% * 0.0745% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 25 23.15 +/- 3.00 0.001% * 0.0873% (0.32 0.02 0.02) = 0.000% HA THR 38 - HE21 GLN 16 21.01 +/- 3.03 0.002% * 0.0258% (0.10 0.02 0.02) = 0.000% HA LYS+ 60 - HN ASP- 25 30.39 +/- 5.31 0.000% * 0.0530% (0.20 0.02 0.02) = 0.000% HA CYS 121 - HN ASP- 25 48.01 +/-14.90 0.000% * 0.1305% (0.48 0.02 0.02) = 0.000% HA CYS 121 - HE21 GLN 16 44.50 +/- 9.66 0.000% * 0.0926% (0.34 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 801 (1.73, 7.61, 117.98 ppm): 8 chemical-shift based assignments, quality = 0.465, support = 6.48, residual support = 253.0: HB2 GLN 16 - HE21 GLN 16 3.72 +/- 0.53 47.791% * 71.8300% (0.59 5.69 74.32) = 71.842% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 50.965% * 26.3932% (0.15 8.48 708.91) = 28.151% kept HB3 GLU- 50 - HE21 GLN 16 7.58 +/- 1.35 0.799% * 0.2621% (0.61 0.02 0.02) = 0.004% HB ILE 48 - HE21 GLN 16 10.66 +/- 2.15 0.437% * 0.2916% (0.68 0.02 0.02) = 0.003% HB3 GLU- 50 - HN ASP- 25 22.30 +/- 3.95 0.003% * 0.3692% (0.86 0.02 0.02) = 0.000% HB ILE 48 - HN ASP- 25 23.43 +/- 3.54 0.002% * 0.4107% (0.96 0.02 0.02) = 0.000% HB2 GLN 16 - HN ASP- 25 21.30 +/- 3.50 0.002% * 0.3555% (0.83 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 25 23.15 +/- 3.00 0.001% * 0.0877% (0.21 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 802 (1.92, 7.61, 117.98 ppm): 30 chemical-shift based assignments, quality = 0.532, support = 5.86, residual support = 420.5: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 58.180% * 43.8119% (0.22 8.48 708.91) = 59.207% kept HB2 LEU 23 - HN ASP- 25 4.16 +/- 0.90 35.661% * 49.1909% (0.99 2.07 2.01) = 40.746% kept HB ILE 29 - HN ASP- 25 8.41 +/- 1.71 3.675% * 0.4141% (0.86 0.02 0.02) = 0.035% HB3 GLU- 54 - HE21 GLN 16 9.15 +/- 1.95 1.050% * 0.2461% (0.51 0.02 0.02) = 0.006% HB3 GLN 102 - HE21 GLN 16 10.52 +/- 1.90 0.392% * 0.2590% (0.54 0.02 0.02) = 0.002% HB2 GLU- 75 - HE21 GLN 16 9.00 +/- 1.76 0.748% * 0.1156% (0.24 0.02 0.19) = 0.002% HB3 GLU- 56 - HE21 GLN 16 12.33 +/- 2.47 0.062% * 0.3389% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 55 - HE21 GLN 16 11.15 +/- 1.60 0.117% * 0.0671% (0.14 0.02 0.02) = 0.000% HB ILE 29 - HE21 GLN 16 16.22 +/- 1.82 0.019% * 0.2940% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 63 - HE21 GLN 16 17.74 +/- 2.57 0.008% * 0.3128% (0.65 0.02 0.02) = 0.000% HG3 PRO 31 - HN ASP- 25 15.59 +/- 2.07 0.026% * 0.0737% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 25 32.42 +/-11.17 0.008% * 0.2512% (0.52 0.02 0.02) = 0.000% HB3 PRO 35 - HN ASP- 25 20.73 +/- 3.36 0.003% * 0.4607% (0.96 0.02 0.02) = 0.000% HG3 PRO 31 - HE21 GLN 16 16.54 +/- 2.76 0.024% * 0.0523% (0.11 0.02 0.02) = 0.000% HB2 LEU 23 - HE21 GLN 16 20.26 +/- 2.09 0.003% * 0.3381% (0.70 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ASP- 25 26.48 +/- 4.22 0.003% * 0.3467% (0.72 0.02 0.02) = 0.000% HB3 PRO 35 - HE21 GLN 16 20.64 +/- 2.19 0.003% * 0.3270% (0.68 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ASP- 25 28.27 +/- 4.73 0.002% * 0.4407% (0.92 0.02 0.02) = 0.000% HB3 GLN 102 - HN ASP- 25 24.89 +/- 6.44 0.002% * 0.3649% (0.76 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ASP- 25 28.27 +/- 5.07 0.001% * 0.4774% (1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HE21 GLN 16 24.35 +/- 5.40 0.003% * 0.1783% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ASP- 25 27.30 +/- 5.20 0.005% * 0.0945% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 25 23.15 +/- 3.00 0.002% * 0.1456% (0.30 0.02 0.02) = 0.000% HB2 PRO 116 - HN ASP- 25 37.85 +/-12.74 0.001% * 0.2896% (0.60 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ASP- 25 25.86 +/- 5.05 0.001% * 0.1629% (0.34 0.02 0.02) = 0.000% HB2 PRO 116 - HE21 GLN 16 32.48 +/- 7.56 0.001% * 0.2055% (0.43 0.02 0.02) = 0.000% HB3 MET 118 - HN ASP- 25 41.86 +/-13.62 0.000% * 0.2703% (0.56 0.02 0.02) = 0.000% HB3 MET 118 - HE21 GLN 16 37.21 +/- 8.36 0.000% * 0.1919% (0.40 0.02 0.02) = 0.000% HB3 CYS 123 - HN ASP- 25 52.12 +/-15.91 0.000% * 0.1629% (0.34 0.02 0.02) = 0.000% HB3 CYS 123 - HE21 GLN 16 48.90 +/-11.26 0.000% * 0.1156% (0.24 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 803 (1.55, 7.61, 117.98 ppm): 24 chemical-shift based assignments, quality = 0.793, support = 4.12, residual support = 64.8: HB3 LEU 23 - HN ASP- 25 3.34 +/- 1.21 34.200% * 29.3145% (0.92 2.89 2.01) = 40.408% kept QG2 THR 24 - HN ASP- 25 3.19 +/- 0.65 20.926% * 46.6100% (0.98 4.33 11.34) = 39.311% kept HG LEU 17 - HE21 GLN 16 3.46 +/- 1.14 25.303% * 12.9667% (0.24 4.88 71.67) = 13.224% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 19.441% * 9.0037% (0.10 8.48 708.91) = 7.055% kept HG13 ILE 29 - HN ASP- 25 9.16 +/- 2.15 0.050% * 0.2026% (0.92 0.02 0.02) = 0.000% QG2 VAL 80 - HE21 GLN 16 11.40 +/- 1.97 0.034% * 0.0945% (0.43 0.02 0.02) = 0.000% HB ILE 19 - HE21 GLN 16 9.71 +/- 1.89 0.034% * 0.0481% (0.22 0.02 0.02) = 0.000% HB3 LEU 90 - HE21 GLN 16 15.95 +/- 2.79 0.002% * 0.1302% (0.59 0.02 0.02) = 0.000% HG13 ILE 29 - HE21 GLN 16 16.82 +/- 2.19 0.002% * 0.1438% (0.65 0.02 0.02) = 0.000% HB3 LEU 9 - HE21 GLN 16 16.87 +/- 2.81 0.001% * 0.1302% (0.59 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 25 14.80 +/- 1.33 0.002% * 0.0678% (0.31 0.02 0.02) = 0.000% HB3 LEU 90 - HN ASP- 25 29.64 +/- 7.44 0.000% * 0.1834% (0.83 0.02 0.02) = 0.000% HG LEU 9 - HE21 GLN 16 17.48 +/- 2.54 0.001% * 0.0532% (0.24 0.02 0.02) = 0.000% QG2 THR 24 - HE21 GLN 16 20.38 +/- 2.52 0.000% * 0.1527% (0.69 0.02 0.02) = 0.000% HB3 LEU 23 - HE21 GLN 16 21.27 +/- 2.21 0.000% * 0.1438% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE21 GLN 16 17.92 +/- 1.73 0.001% * 0.0641% (0.29 0.02 0.02) = 0.000% QG2 VAL 80 - HN ASP- 25 24.18 +/- 5.20 0.000% * 0.1331% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 60 - HE21 GLN 16 18.23 +/- 1.83 0.001% * 0.0433% (0.20 0.02 0.02) = 0.000% HB3 LEU 9 - HN ASP- 25 26.00 +/- 5.05 0.000% * 0.1834% (0.83 0.02 0.02) = 0.000% HG LEU 17 - HN ASP- 25 21.70 +/- 2.98 0.000% * 0.0749% (0.34 0.02 0.02) = 0.000% HG LEU 9 - HN ASP- 25 26.17 +/- 5.44 0.000% * 0.0749% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ASP- 25 30.19 +/- 6.27 0.000% * 0.0902% (0.41 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 25 23.15 +/- 3.00 0.000% * 0.0299% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN ASP- 25 30.20 +/- 5.79 0.000% * 0.0610% (0.28 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 804 (8.58, 8.59, 117.77 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (0.93) kept Peak 805 (4.00, 8.59, 117.77 ppm): 8 chemical-shift based assignments, quality = 0.92, support = 2.07, residual support = 6.83: * O HB THR 39 - HN THR 39 3.06 +/- 0.34 81.701% * 65.9791% (0.98 2.00 6.68) = 90.605% kept HB THR 38 - HN THR 39 4.05 +/- 0.41 18.187% * 30.7317% (0.33 2.73 8.23) = 9.394% kept HA LYS+ 44 - HN THR 39 9.79 +/- 1.06 0.107% * 0.6566% (0.98 0.02 0.02) = 0.001% HB THR 95 - HN THR 39 21.21 +/- 4.96 0.002% * 0.4792% (0.71 0.02 0.02) = 0.000% HA1 GLY 92 - HN THR 39 22.30 +/- 3.89 0.002% * 0.4792% (0.71 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 39 20.00 +/- 1.86 0.001% * 0.3983% (0.59 0.02 0.02) = 0.000% HB3 HIS+ 5 - HN THR 39 32.63 +/- 8.31 0.000% * 0.6585% (0.98 0.02 0.02) = 0.000% HB3 SER 77 - HN THR 39 26.87 +/- 3.91 0.000% * 0.6174% (0.92 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 806 (1.38, 8.59, 117.77 ppm): 10 chemical-shift based assignments, quality = 0.931, support = 1.93, residual support = 6.43: * QG2 THR 39 - HN THR 39 3.53 +/- 0.64 48.089% * 90.1496% (0.98 2.00 6.68) = 94.124% kept QB ALA 42 - HN THR 39 3.65 +/- 1.17 51.866% * 5.2173% (0.15 0.75 2.44) = 5.875% kept HG13 ILE 19 - HN THR 39 14.89 +/- 2.87 0.021% * 0.2783% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN THR 39 17.75 +/- 3.49 0.006% * 0.8937% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 39 17.97 +/- 3.45 0.005% * 0.8324% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN THR 39 18.75 +/- 3.46 0.004% * 0.5105% (0.55 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 19.83 +/- 3.89 0.004% * 0.4744% (0.52 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN THR 39 20.77 +/- 4.78 0.004% * 0.3076% (0.33 0.02 0.02) = 0.000% HG LEU 74 - HN THR 39 21.30 +/- 2.13 0.001% * 0.4364% (0.47 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN THR 39 49.90 +/-15.90 0.000% * 0.8997% (0.98 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.02 A, kept. Peak 807 (1.54, 8.59, 117.77 ppm): 13 chemical-shift based assignments, quality = 0.404, support = 0.0196, residual support = 0.0196: HG LEU 43 - HN THR 39 7.80 +/- 1.29 84.724% * 3.3988% (0.22 0.02 0.02) = 66.706% kept HB3 LEU 23 - HN THR 39 19.52 +/- 5.31 4.927% * 15.1311% (0.97 0.02 0.02) = 17.270% kept HG13 ILE 29 - HN THR 39 17.25 +/- 3.62 1.413% * 12.2242% (0.78 0.02 0.02) = 4.000% kept QG2 THR 24 - HN THR 39 19.41 +/- 4.24 1.062% * 13.6912% (0.88 0.02 0.02) = 3.367% kept HB ILE 19 - HN THR 39 15.27 +/- 2.78 4.034% * 3.0212% (0.19 0.02 0.02) = 2.823% kept HB3 LEU 9 - HN THR 39 28.58 +/- 8.12 0.701% * 10.4865% (0.67 0.02 0.02) = 1.703% kept HB3 LEU 90 - HN THR 39 26.83 +/- 4.93 0.466% * 10.4865% (0.67 0.02 0.02) = 1.133% kept HG LEU 9 - HN THR 39 28.56 +/- 8.49 0.652% * 7.4309% (0.48 0.02 0.02) = 1.122% kept HD3 LYS+ 60 - HN THR 39 20.18 +/- 4.72 0.562% * 4.2446% (0.27 0.02 0.02) = 0.553% QG2 VAL 80 - HN THR 39 24.86 +/- 4.02 0.188% * 11.6669% (0.75 0.02 0.02) = 0.507% HG3 LYS+ 60 - HN THR 39 20.02 +/- 4.54 0.641% * 2.6736% (0.17 0.02 0.02) = 0.397% HG LEU 17 - HN THR 39 20.60 +/- 2.84 0.361% * 3.3988% (0.22 0.02 0.02) = 0.284% HG LEU 74 - HN THR 39 21.30 +/- 2.13 0.269% * 2.1459% (0.14 0.02 0.02) = 0.134% Distance limit 4.18 A violated in 20 structures by 3.35 A, eliminated. Peak unassigned. Peak 808 (4.74, 8.59, 117.77 ppm): 7 chemical-shift based assignments, quality = 0.749, support = 1.05, residual support = 2.1: HA VAL 40 - HN THR 39 4.65 +/- 0.20 99.493% * 92.0829% (0.75 1.05 2.10) = 99.994% kept HA PRO 31 - HN THR 39 14.05 +/- 2.96 0.370% * 1.0296% (0.44 0.02 0.02) = 0.004% HA MET 118 - HN THR 39 45.90 +/-14.52 0.023% * 1.9181% (0.82 0.02 0.02) = 0.000% HA2 GLY 30 - HN THR 39 16.65 +/- 2.57 0.079% * 0.5113% (0.22 0.02 0.02) = 0.000% HA HIS+ 7 - HN THR 39 29.24 +/- 7.65 0.012% * 2.2509% (0.96 0.02 0.02) = 0.000% HA HIS+ 5 - HN THR 39 31.70 +/- 7.86 0.005% * 1.8388% (0.78 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 39 20.00 +/- 1.86 0.019% * 0.3684% (0.16 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.07 A, kept. Peak 809 (8.74, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.528, support = 0.0198, residual support = 0.0198: HN PHE 34 - HN THR 39 8.33 +/- 2.24 94.729% * 17.8046% (0.52 0.02 0.02) = 92.463% kept HN VAL 62 - HN THR 39 17.24 +/- 2.75 3.254% * 24.5738% (0.71 0.02 0.02) = 4.384% kept HN GLU- 56 - HN THR 39 21.01 +/- 3.25 1.550% * 28.2666% (0.82 0.02 0.02) = 2.402% kept HN ILE 101 - HN THR 39 24.77 +/- 3.83 0.467% * 29.3549% (0.85 0.02 0.02) = 0.751% Distance limit 5.30 A violated in 17 structures by 2.98 A, eliminated. Peak unassigned. Peak 810 (7.72, 8.59, 117.77 ppm): 3 chemical-shift based assignments, quality = 0.595, support = 0.731, residual support = 2.44: T HN ALA 42 - HN THR 39 4.25 +/- 0.87 99.975% * 97.5573% (0.59 10.00 0.73 2.44) = 100.000% kept T HE21 GLN 16 - HN THR 39 20.55 +/- 2.81 0.015% * 2.0362% (0.45 10.00 0.02 0.02) = 0.000% HN VAL 13 - HN THR 39 24.36 +/- 4.81 0.010% * 0.4064% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.01 A, kept. Peak 811 (7.88, 8.59, 117.77 ppm): 6 chemical-shift based assignments, quality = 0.634, support = 2.96, residual support = 8.23: * T HN THR 38 - HN THR 39 4.53 +/- 0.10 92.510% * 98.1198% (0.63 10.00 2.96 8.23) = 99.988% kept HN LYS+ 44 - HN THR 39 7.25 +/- 0.98 7.438% * 0.1400% (0.90 1.00 0.02 0.02) = 0.011% T HE22 GLN 16 - HN THR 39 20.51 +/- 3.04 0.017% * 1.3006% (0.84 10.00 0.02 0.02) = 0.000% T HE21 GLN 16 - HN THR 39 20.55 +/- 2.81 0.016% * 0.2460% (0.16 10.00 0.02 0.02) = 0.000% HN LEU 90 - HN THR 39 27.55 +/- 5.08 0.008% * 0.1513% (0.98 1.00 0.02 0.02) = 0.000% HD22 ASN 89 - HN THR 39 28.27 +/- 6.03 0.010% * 0.0422% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 812 (8.01, 8.02, 117.84 ppm): 2 diagonal assignments: * HN SER 27 - HN SER 27 (0.97) kept HE22 GLN 16 - HE22 GLN 16 (0.63) kept Peak 813 (4.36, 8.02, 117.84 ppm): 30 chemical-shift based assignments, quality = 0.892, support = 2.94, residual support = 28.9: * O HA1 GLY 26 - HN SER 27 2.73 +/- 0.53 48.844% * 27.3615% (0.96 3.19 7.51) = 63.605% kept O HA2 GLY 26 - HN SER 27 2.94 +/- 0.58 37.709% * 17.4449% (0.87 2.25 7.51) = 31.308% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 3.908% * 16.4901% (0.27 6.79 708.91) = 3.067% kept HA TRP 51 - HE22 GLN 16 4.66 +/- 1.20 6.656% * 3.0819% (0.15 2.26 3.66) = 0.976% HA VAL 94 - HE22 GLN 16 6.93 +/- 1.83 2.631% * 5.8669% (0.38 1.75 8.03) = 0.735% HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 0.238% * 27.2321% (0.77 3.98 3.84) = 0.308% HA VAL 94 - HN SER 27 21.73 +/- 5.01 0.005% * 0.0842% (0.47 0.02 0.02) = 0.000% HA1 GLY 26 - HE22 GLN 16 20.08 +/- 3.59 0.001% * 0.1364% (0.76 0.02 0.02) = 0.000% HA VAL 73 - HN SER 27 22.30 +/- 4.22 0.001% * 0.1719% (0.96 0.02 0.02) = 0.000% HA2 GLY 26 - HE22 GLN 16 20.02 +/- 3.18 0.001% * 0.1234% (0.69 0.02 0.02) = 0.000% HA ASN 57 - HE22 GLN 16 15.47 +/- 2.31 0.001% * 0.0516% (0.29 0.02 0.02) = 0.000% HA MET 1 - HE22 GLN 16 25.35 +/- 5.37 0.000% * 0.1373% (0.77 0.02 0.02) = 0.000% HB THR 61 - HE22 GLN 16 17.39 +/- 2.31 0.001% * 0.0779% (0.44 0.02 0.02) = 0.000% HA LYS+ 60 - HE22 GLN 16 18.21 +/- 1.99 0.001% * 0.0670% (0.38 0.02 0.02) = 0.000% HA THR 38 - HN SER 27 21.28 +/- 4.30 0.000% * 0.1049% (0.59 0.02 0.02) = 0.000% HB3 HIS+ 4 - HE22 GLN 16 20.99 +/- 3.37 0.000% * 0.1102% (0.62 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN SER 27 26.39 +/- 7.43 0.000% * 0.1385% (0.78 0.02 0.02) = 0.000% HA HIS+ 3 - HE22 GLN 16 22.34 +/- 2.70 0.000% * 0.1302% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 27 21.07 +/- 3.56 0.000% * 0.0611% (0.34 0.02 0.02) = 0.000% HA LYS+ 117 - HN SER 27 37.76 +/-14.15 0.000% * 0.1669% (0.94 0.02 0.02) = 0.000% HA ALA 37 - HN SER 27 22.96 +/- 4.63 0.000% * 0.0711% (0.40 0.02 0.02) = 0.000% HB THR 61 - HN SER 27 28.11 +/- 5.07 0.000% * 0.0979% (0.55 0.02 0.02) = 0.000% HA THR 38 - HE22 GLN 16 20.93 +/- 3.24 0.000% * 0.0835% (0.47 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 27 28.80 +/- 6.51 0.000% * 0.0842% (0.47 0.02 0.02) = 0.000% HA HIS+ 3 - HN SER 27 28.22 +/- 7.41 0.000% * 0.1636% (0.92 0.02 0.02) = 0.000% HA TRP 51 - HN SER 27 20.66 +/- 3.75 0.000% * 0.0342% (0.19 0.02 0.02) = 0.000% HA MET 1 - HN SER 27 31.15 +/- 8.20 0.000% * 0.1726% (0.97 0.02 0.02) = 0.000% HA ALA 37 - HE22 GLN 16 22.30 +/- 3.44 0.000% * 0.0566% (0.32 0.02 0.02) = 0.000% HA ASN 57 - HN SER 27 27.74 +/- 6.41 0.000% * 0.0649% (0.36 0.02 0.02) = 0.000% HA LYS+ 117 - HE22 GLN 16 35.07 +/- 7.00 0.000% * 0.1328% (0.74 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 814 (3.78, 8.02, 117.84 ppm): 12 chemical-shift based assignments, quality = 0.589, support = 4.86, residual support = 348.8: * O HB3 SER 27 - HN SER 27 3.42 +/- 0.44 69.056% * 30.2191% (0.59 3.00 2.87) = 51.006% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 29.244% * 68.5397% (0.59 6.79 708.91) = 48.991% kept HD3 PRO 104 - HE22 GLN 16 7.77 +/- 1.47 1.306% * 0.0407% (0.12 0.02 0.02) = 0.001% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.195% * 0.2157% (0.63 0.02 0.02) = 0.001% HD3 PRO 112 - HN SER 27 28.92 +/-11.44 0.129% * 0.0512% (0.15 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.046% * 0.0694% (0.20 0.02 0.02) = 0.000% HB3 SER 27 - HE22 GLN 16 18.04 +/- 3.70 0.010% * 0.1601% (0.47 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 27 21.07 +/- 3.56 0.003% * 0.2538% (0.74 0.02 0.02) = 0.000% HA ILE 48 - HN SER 27 21.75 +/- 4.24 0.003% * 0.2711% (0.79 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 27 20.65 +/- 3.81 0.004% * 0.0873% (0.25 0.02 0.02) = 0.000% HD3 PRO 104 - HN SER 27 21.70 +/- 5.55 0.004% * 0.0512% (0.15 0.02 0.02) = 0.000% HD3 PRO 112 - HE22 GLN 16 22.94 +/- 4.37 0.002% * 0.0407% (0.12 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 815 (3.69, 8.02, 117.84 ppm): 12 chemical-shift based assignments, quality = 0.669, support = 3.17, residual support = 242.9: * O HA SER 27 - HN SER 27 2.63 +/- 0.25 80.753% * 17.7642% (0.67 2.09 2.87) = 65.999% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 8.458% * 54.8517% (0.63 6.79 708.91) = 21.344% kept HD2 PRO 52 - HE22 GLN 16 4.67 +/- 1.20 10.701% * 25.7048% (0.74 2.71 708.91) = 12.656% kept HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.079% * 0.1968% (0.77 0.02 0.02) = 0.001% HA LYS+ 81 - HE22 GLN 16 15.73 +/- 2.18 0.003% * 0.1644% (0.64 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 27 21.07 +/- 3.56 0.001% * 0.2031% (0.80 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 27 21.02 +/- 3.47 0.001% * 0.2387% (0.94 0.02 0.02) = 0.000% HA SER 27 - HE22 GLN 16 19.07 +/- 2.96 0.001% * 0.1352% (0.53 0.02 0.02) = 0.000% HA ILE 48 - HN SER 27 21.75 +/- 4.24 0.001% * 0.2473% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN SER 27 27.94 +/- 6.90 0.001% * 0.2066% (0.81 0.02 0.02) = 0.000% HB2 HIS+ 4 - HN SER 27 26.61 +/- 7.57 0.001% * 0.1600% (0.63 0.02 0.02) = 0.000% HB2 HIS+ 4 - HE22 GLN 16 21.24 +/- 3.04 0.000% * 0.1273% (0.50 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 816 (3.51, 8.02, 117.84 ppm): 8 chemical-shift based assignments, quality = 0.711, support = 6.79, residual support = 708.8: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 96.316% * 98.2743% (0.71 6.79 708.91) = 99.991% kept HB3 SER 69 - HE22 GLN 16 9.70 +/- 2.26 1.650% * 0.2817% (0.69 0.02 0.25) = 0.005% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 1.204% * 0.1312% (0.32 0.02 0.02) = 0.002% HA1 GLY 30 - HN SER 27 10.28 +/- 0.79 0.577% * 0.2394% (0.59 0.02 0.02) = 0.001% HA1 GLY 30 - HE22 GLN 16 14.39 +/- 2.13 0.182% * 0.1905% (0.47 0.02 0.02) = 0.000% HB3 SER 69 - HN SER 27 21.16 +/- 5.79 0.050% * 0.3540% (0.87 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 27 21.07 +/- 3.56 0.011% * 0.3638% (0.89 0.02 0.02) = 0.000% HA ILE 48 - HN SER 27 21.75 +/- 4.24 0.011% * 0.1649% (0.40 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.01 A, kept. Peak 817 (3.86, 8.02, 117.84 ppm): 24 chemical-shift based assignments, quality = 0.542, support = 6.73, residual support = 702.4: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 84.159% * 89.8573% (0.55 6.79 708.91) = 99.086% kept HA VAL 13 - HE22 GLN 16 6.18 +/- 0.93 12.946% * 5.3367% (0.19 1.15 1.90) = 0.905% HA VAL 87 - HN SER 27 30.46 +/-10.16 0.519% * 0.4072% (0.84 0.02 0.02) = 0.003% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 1.032% * 0.1777% (0.37 0.02 0.02) = 0.002% HB2 SER 85 - HN SER 27 28.71 +/- 8.86 0.323% * 0.2470% (0.51 0.02 0.02) = 0.001% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.197% * 0.2239% (0.46 0.02 0.02) = 0.001% HA2 GLY 92 - HE22 GLN 16 11.94 +/- 2.16 0.402% * 0.0576% (0.12 0.02 0.02) = 0.000% HB2 SER 85 - HE22 GLN 16 17.19 +/- 3.06 0.074% * 0.1965% (0.41 0.02 0.02) = 0.000% HD3 PRO 86 - HN SER 27 30.01 +/- 8.38 0.032% * 0.4441% (0.92 0.02 0.02) = 0.000% HB3 SER 88 - HN SER 27 30.85 +/- 8.87 0.032% * 0.4333% (0.89 0.02 0.02) = 0.000% HD3 PRO 86 - HE22 GLN 16 18.61 +/- 2.47 0.025% * 0.3533% (0.73 0.02 0.02) = 0.000% HA VAL 13 - HN SER 27 18.86 +/- 3.85 0.075% * 0.1171% (0.24 0.02 0.02) = 0.000% HB3 SER 88 - HE22 GLN 16 20.15 +/- 3.04 0.022% * 0.3448% (0.71 0.02 0.02) = 0.000% HA VAL 87 - HE22 GLN 16 20.59 +/- 3.23 0.016% * 0.3240% (0.67 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 27 30.17 +/- 8.75 0.053% * 0.0822% (0.17 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 27 21.07 +/- 3.56 0.010% * 0.3327% (0.69 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 27 20.65 +/- 3.81 0.012% * 0.2814% (0.58 0.02 0.02) = 0.000% HA ILE 48 - HN SER 27 21.75 +/- 4.24 0.009% * 0.2233% (0.46 0.02 0.02) = 0.000% HA2 GLY 92 - HN SER 27 24.48 +/- 6.08 0.026% * 0.0724% (0.15 0.02 0.02) = 0.000% HD2 PRO 86 - HE22 GLN 16 18.94 +/- 2.62 0.023% * 0.0654% (0.14 0.02 0.02) = 0.000% HD2 PRO 116 - HN SER 27 34.07 +/-12.99 0.011% * 0.1045% (0.22 0.02 0.02) = 0.000% HD2 PRO 116 - HE22 GLN 16 30.35 +/- 6.24 0.002% * 0.0832% (0.17 0.02 0.02) = 0.000% HA VAL 125 - HN SER 27 54.75 +/-16.26 0.000% * 0.1305% (0.27 0.02 0.02) = 0.000% HA VAL 125 - HE22 GLN 16 53.09 +/-11.60 0.000% * 0.1038% (0.21 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.18 A, kept. Peak 818 (1.71, 8.02, 117.84 ppm): 12 chemical-shift based assignments, quality = 0.596, support = 7.03, residual support = 104.0: HB2 GLN 16 - HE22 GLN 16 2.72 +/- 0.95 81.622% * 79.7810% (0.62 7.04 74.32) = 95.321% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 16.821% * 18.9950% (0.15 6.79 708.91) = 4.677% kept HB3 GLU- 50 - HE22 GLN 16 7.51 +/- 1.64 1.140% * 0.0560% (0.15 0.02 0.02) = 0.001% HB ILE 48 - HE22 GLN 16 10.92 +/- 2.14 0.145% * 0.1716% (0.47 0.02 0.02) = 0.000% HB VAL 99 - HE22 GLN 16 8.51 +/- 2.18 0.186% * 0.0787% (0.21 0.02 2.84) = 0.000% HB2 GLN 16 - HN SER 27 19.01 +/- 4.11 0.024% * 0.2848% (0.78 0.02 0.02) = 0.000% HD3 LYS+ 55 - HE22 GLN 16 11.37 +/- 1.88 0.042% * 0.0787% (0.21 0.02 0.02) = 0.000% HB3 GLU- 50 - HN SER 27 20.06 +/- 5.11 0.009% * 0.0704% (0.19 0.02 0.02) = 0.000% HB VAL 99 - HN SER 27 22.05 +/- 5.13 0.006% * 0.0989% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN SER 27 25.40 +/- 5.77 0.003% * 0.0989% (0.27 0.02 0.02) = 0.000% HB ILE 48 - HN SER 27 21.64 +/- 4.07 0.001% * 0.2157% (0.59 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 27 21.07 +/- 3.56 0.002% * 0.0703% (0.19 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 819 (8.18, 8.02, 117.84 ppm): 14 chemical-shift based assignments, quality = 0.183, support = 0.0192, residual support = 0.0192: T HN SER 77 - HE22 GLN 16 10.55 +/- 2.17 56.496% * 8.3982% (0.10 10.00 0.02 0.02) = 58.883% kept T HN GLU- 45 - HE22 GLN 16 14.74 +/- 2.49 14.895% * 9.5748% (0.12 10.00 0.02 0.02) = 17.699% kept T HN SER 41 - HE22 GLN 16 19.79 +/- 3.31 2.439% * 32.6486% (0.41 10.00 0.02 0.02) = 9.883% kept HN ALA 33 - HE22 GLN 16 16.24 +/- 3.14 8.590% * 4.5061% (0.56 1.00 0.02 0.02) = 4.804% kept HN ALA 33 - HN SER 27 15.57 +/- 1.62 6.754% * 5.6636% (0.70 1.00 0.02 0.02) = 4.747% kept HN SER 41 - HN SER 27 22.37 +/- 4.84 1.845% * 4.1035% (0.51 1.00 0.02 0.02) = 0.939% HN LYS+ 117 - HN SER 27 36.64 +/-14.02 1.850% * 3.7964% (0.47 1.00 0.02 0.02) = 0.872% HN ASN 119 - HN SER 27 40.81 +/-14.66 0.916% * 6.7655% (0.84 1.00 0.02 0.02) = 0.769% HN LYS+ 120 - HN SER 27 43.34 +/-15.22 0.521% * 7.7304% (0.96 1.00 0.02 0.02) = 0.500% HN SER 77 - HN SER 27 24.77 +/- 5.94 2.961% * 1.0555% (0.13 1.00 0.02 0.02) = 0.388% HN GLU- 45 - HN SER 27 20.82 +/- 3.97 2.432% * 1.2034% (0.15 1.00 0.02 0.02) = 0.363% HN LYS+ 117 - HE22 GLN 16 33.58 +/- 7.33 0.183% * 3.0205% (0.38 1.00 0.02 0.02) = 0.069% HN ASN 119 - HE22 GLN 16 38.46 +/- 8.21 0.071% * 5.3828% (0.67 1.00 0.02 0.02) = 0.048% HN LYS+ 120 - HE22 GLN 16 41.16 +/- 8.74 0.046% * 6.1506% (0.76 1.00 0.02 0.02) = 0.035% Distance limit 4.31 A violated in 20 structures by 5.08 A, eliminated. Peak unassigned. Peak 820 (9.07, 7.25, 117.88 ppm): 2 chemical-shift based assignments, quality = 0.742, support = 0.0198, residual support = 0.0198: T HN GLU- 54 - HE21 GLN 16 7.62 +/- 1.48 91.573% * 91.4104% (0.75 10.00 0.02 0.02) = 99.143% kept HN LYS+ 66 - HE21 GLN 16 12.88 +/- 1.85 8.427% * 8.5896% (0.70 1.00 0.02 0.02) = 0.857% Distance limit 5.50 A violated in 17 structures by 2.17 A, eliminated. Peak unassigned. Peak 821 (10.29, 7.25, 117.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 822 (4.09, 8.46, 117.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 823 (1.79, 8.46, 117.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 824 (4.36, 8.29, 117.49 ppm): 15 chemical-shift based assignments, quality = 0.943, support = 2.05, residual support = 1.84: HA1 GLY 26 - HN ASP- 28 4.06 +/- 0.49 53.306% * 57.9220% (0.92 2.39 1.84) = 63.864% kept HA2 GLY 26 - HN ASP- 28 4.14 +/- 0.41 46.540% * 37.5383% (0.98 1.46 1.84) = 36.136% kept HA VAL 94 - HN ASP- 28 19.59 +/- 4.61 0.088% * 0.1790% (0.34 0.02 0.02) = 0.000% HA VAL 73 - HN ASP- 28 20.23 +/- 3.53 0.011% * 0.5235% (1.00 0.02 0.02) = 0.000% HA THR 38 - HN ASP- 28 20.20 +/- 3.73 0.008% * 0.4010% (0.76 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN ASP- 28 25.15 +/- 7.00 0.004% * 0.4844% (0.92 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 28 18.88 +/- 2.84 0.011% * 0.1839% (0.35 0.02 0.02) = 0.000% HA TRP 51 - HN ASP- 28 18.46 +/- 3.08 0.012% * 0.1620% (0.31 0.02 0.02) = 0.000% HA ALA 37 - HN ASP- 28 22.02 +/- 3.97 0.006% * 0.2971% (0.57 0.02 0.02) = 0.000% HA LYS+ 117 - HN ASP- 28 36.97 +/-13.20 0.003% * 0.5248% (1.00 0.02 0.02) = 0.000% HA ASN 57 - HN ASP- 28 25.84 +/- 5.83 0.004% * 0.2761% (0.53 0.02 0.02) = 0.000% HA LYS+ 60 - HN ASP- 28 26.94 +/- 6.16 0.002% * 0.3395% (0.65 0.02 0.02) = 0.000% HA HIS+ 3 - HN ASP- 28 26.95 +/- 6.90 0.002% * 0.4383% (0.83 0.02 0.02) = 0.000% HA MET 1 - HN ASP- 28 29.99 +/- 7.52 0.001% * 0.5144% (0.98 0.02 0.02) = 0.000% HB THR 61 - HN ASP- 28 26.23 +/- 4.75 0.001% * 0.2157% (0.41 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.08 A, kept. Peak 825 (8.29, 8.29, 117.49 ppm): 1 diagonal assignment: * HN ASP- 28 - HN ASP- 28 (1.00) kept Peak 826 (3.85, 8.29, 117.49 ppm): 10 chemical-shift based assignments, quality = 0.56, support = 0.02, residual support = 0.02: HA VAL 13 - HN ASP- 28 16.79 +/- 3.48 27.920% * 9.8289% (0.53 0.02 0.02) = 28.254% kept HA LYS+ 44 - HN ASP- 28 18.88 +/- 3.48 17.823% * 10.4948% (0.56 0.02 0.02) = 19.258% kept HD3 PRO 52 - HN ASP- 28 18.88 +/- 2.84 12.559% * 13.3469% (0.71 0.02 0.02) = 17.258% kept HA ILE 48 - HN ASP- 28 19.70 +/- 3.82 12.963% * 9.5264% (0.51 0.02 0.02) = 12.714% kept HA VAL 87 - HN ASP- 28 29.02 +/- 9.25 5.666% * 10.5768% (0.57 0.02 0.02) = 6.170% kept HA2 GLY 92 - HN ASP- 28 22.52 +/- 5.81 6.251% * 7.0115% (0.37 0.02 0.02) = 4.512% kept HD3 PRO 86 - HN ASP- 28 28.40 +/- 7.58 1.818% * 18.3118% (0.98 0.02 0.02) = 3.428% kept HD3 PRO 116 - HN ASP- 28 33.82 +/-12.41 7.788% * 4.1592% (0.22 0.02 0.02) = 3.335% kept HB3 SER 88 - HN ASP- 28 29.32 +/- 8.07 2.107% * 12.0853% (0.65 0.02 0.02) = 2.622% kept HB2 SER 85 - HN ASP- 28 27.06 +/- 8.21 5.106% * 4.6583% (0.25 0.02 0.02) = 2.449% kept Distance limit 3.92 A violated in 20 structures by 8.66 A, eliminated. Peak unassigned. Peak 827 (3.75, 8.29, 117.49 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 3.03, residual support = 5.61: * HB3 SER 27 - HN ASP- 28 3.08 +/- 0.42 99.969% * 96.0631% (0.61 3.03 5.61) = 100.000% kept HD3 PRO 104 - HN ASP- 28 19.60 +/- 5.05 0.011% * 1.0415% (1.00 0.02 0.02) = 0.000% HA LEU 43 - HN ASP- 28 17.96 +/- 3.24 0.006% * 0.9361% (0.90 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 28 18.88 +/- 2.84 0.005% * 0.8197% (0.78 0.02 0.02) = 0.000% HA ILE 48 - HN ASP- 28 19.70 +/- 3.82 0.003% * 0.9572% (0.92 0.02 0.02) = 0.000% HA LYS+ 44 - HN ASP- 28 18.88 +/- 3.48 0.005% * 0.1824% (0.17 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 828 (2.11, 8.29, 117.49 ppm): 14 chemical-shift based assignments, quality = 0.341, support = 2.94, residual support = 29.4: O HB2 ASP- 28 - HN ASP- 28 3.30 +/- 0.53 96.597% * 89.0729% (0.34 2.94 29.37) = 99.985% kept HB2 LYS+ 110 - HN ASP- 28 25.60 +/- 9.97 2.422% * 0.3949% (0.22 0.02 0.02) = 0.011% HG3 GLN 102 - HN ASP- 28 21.07 +/- 6.51 0.731% * 0.3510% (0.20 0.02 0.02) = 0.003% HD3 LYS+ 110 - HN ASP- 28 26.69 +/-10.58 0.191% * 0.3106% (0.17 0.02 0.02) = 0.001% HB3 LEU 43 - HN ASP- 28 18.24 +/- 3.23 0.014% * 1.7118% (0.96 0.02 0.02) = 0.000% HB2 LEU 43 - HN ASP- 28 17.58 +/- 3.33 0.023% * 0.4423% (0.25 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASP- 28 21.24 +/- 5.15 0.003% * 1.6795% (0.95 0.02 0.02) = 0.000% HB VAL 87 - HN ASP- 28 30.41 +/- 9.33 0.005% * 1.0042% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 28 18.88 +/- 2.84 0.005% * 0.7596% (0.43 0.02 0.02) = 0.000% HB VAL 47 - HN ASP- 28 19.49 +/- 3.64 0.005% * 0.6050% (0.34 0.02 0.02) = 0.000% HG3 GLU- 56 - HN ASP- 28 25.62 +/- 4.88 0.002% * 1.7386% (0.98 0.02 0.02) = 0.000% HB VAL 65 - HN ASP- 28 25.33 +/- 4.62 0.001% * 1.0758% (0.61 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 28 24.45 +/- 4.84 0.001% * 0.3607% (0.20 0.02 0.02) = 0.000% HB VAL 125 - HN ASP- 28 54.33 +/-15.90 0.000% * 0.4932% (0.28 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.37, 8.29, 117.49 ppm): 7 chemical-shift based assignments, quality = 0.411, support = 3.06, residual support = 29.4: O HB3 ASP- 28 - HN ASP- 28 3.56 +/- 0.24 99.921% * 95.1264% (0.41 3.06 29.37) = 99.999% kept HG2 GLU- 18 - HN ASP- 28 13.60 +/- 1.26 0.039% * 1.4608% (0.96 0.02 0.02) = 0.001% HG3 GLU- 50 - HN ASP- 28 18.70 +/- 4.85 0.027% * 0.4672% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 28 18.88 +/- 2.84 0.009% * 0.9282% (0.61 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 28 24.45 +/- 4.84 0.002% * 0.9874% (0.65 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN ASP- 28 27.59 +/- 6.78 0.002% * 0.2336% (0.15 0.02 0.02) = 0.000% HB2 CYS 121 - HN ASP- 28 45.31 +/-14.19 0.000% * 0.7964% (0.53 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 830 (5.97, 8.29, 117.49 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 3.08, residual support = 29.4: O HA ASP- 28 - HN ASP- 28 2.88 +/- 0.02 100.000% *100.0000% (0.49 3.08 29.37) = 100.000% kept Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 831 (3.66, 8.29, 117.49 ppm): 5 chemical-shift based assignments, quality = 0.686, support = 2.58, residual support = 5.61: * O HA SER 27 - HN ASP- 28 3.61 +/- 0.05 99.971% * 97.0520% (0.69 2.58 5.61) = 100.000% kept HD3 PRO 52 - HN ASP- 28 18.88 +/- 2.84 0.010% * 0.9178% (0.84 0.02 0.02) = 0.000% HA ILE 48 - HN ASP- 28 19.70 +/- 3.82 0.007% * 1.0795% (0.98 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASP- 28 18.85 +/- 2.78 0.009% * 0.3739% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN ASP- 28 26.21 +/- 6.12 0.003% * 0.5768% (0.53 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 832 (2.65, 7.66, 117.30 ppm): 6 chemical-shift based assignments, quality = 0.454, support = 8.48, residual support = 708.9: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 99.628% * 99.2668% (0.45 8.48 708.91) = 99.999% kept HB3 ASP- 82 - HE21 GLN 16 13.82 +/- 2.49 0.127% * 0.2511% (0.49 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.061% * 0.2895% (0.56 0.02 0.02) = 0.000% HE2 LYS+ 20 - HE21 GLN 16 12.63 +/- 2.42 0.179% * 0.0447% (0.09 0.02 0.02) = 0.000% HB2 ASP- 25 - HE21 GLN 16 22.46 +/- 3.80 0.005% * 0.0392% (0.08 0.02 0.02) = 0.000% HE2 LYS+ 120 - HE21 GLN 16 44.33 +/-10.58 0.000% * 0.1087% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 833 (-0.75, 7.66, 117.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 834 (1.41, 7.75, 117.09 ppm): 33 chemical-shift based assignments, quality = 0.919, support = 2.1, residual support = 12.7: O QB ALA 37 - HN ALA 37 2.51 +/- 0.35 79.530% * 40.8979% (0.96 1.95 8.53) = 90.458% kept QG2 THR 38 - HN ALA 37 5.05 +/- 1.08 5.615% * 30.3345% (0.96 1.45 1.71) = 4.737% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 8.410% * 11.4700% (0.13 3.99 101.50) = 2.683% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 5.708% * 13.3250% (0.08 7.39 101.50) = 2.115% kept QB ALA 42 - HN ALA 37 7.07 +/- 1.79 0.611% * 0.4008% (0.92 0.02 0.02) = 0.007% HD3 LYS+ 44 - HN ALA 37 13.58 +/- 2.29 0.008% * 0.3894% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 55 - HE21 GLN 16 10.66 +/- 1.41 0.022% * 0.0834% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 20 - HE21 GLN 16 11.74 +/- 2.58 0.019% * 0.0660% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 20 - HE22 GLN 16 11.25 +/- 2.28 0.022% * 0.0414% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 44 - HE21 GLN 16 15.64 +/- 4.00 0.007% * 0.1321% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 55 - HE22 GLN 16 11.06 +/- 1.74 0.017% * 0.0523% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN ALA 37 38.06 +/-13.23 0.003% * 0.2633% (0.60 0.02 0.02) = 0.000% QB ALA 42 - HE21 GLN 16 15.35 +/- 2.09 0.003% * 0.1360% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 44 - HE22 GLN 16 15.81 +/- 3.94 0.004% * 0.0829% (0.19 0.02 0.02) = 0.000% QB ALA 37 - HE21 GLN 16 18.68 +/- 3.49 0.002% * 0.1422% (0.33 0.02 0.02) = 0.000% QB ALA 42 - HE22 GLN 16 15.39 +/- 2.06 0.003% * 0.0853% (0.20 0.02 0.02) = 0.000% QG2 THR 38 - HE21 GLN 16 17.21 +/- 2.30 0.001% * 0.1422% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 37 20.18 +/- 2.92 0.001% * 0.1946% (0.45 0.02 0.02) = 0.000% HG LEU 90 - HE21 GLN 16 16.17 +/- 2.90 0.003% * 0.0410% (0.09 0.02 0.02) = 0.000% QB ALA 37 - HE22 GLN 16 18.61 +/- 3.25 0.001% * 0.0892% (0.20 0.02 0.02) = 0.000% HG LEU 90 - HE22 GLN 16 16.33 +/- 3.16 0.005% * 0.0257% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE21 GLN 16 18.51 +/- 2.46 0.001% * 0.1321% (0.30 0.02 0.02) = 0.000% QG2 THR 38 - HE22 GLN 16 17.09 +/- 2.44 0.001% * 0.0892% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE22 GLN 16 18.64 +/- 2.17 0.001% * 0.0829% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN ALA 37 23.85 +/- 3.89 0.000% * 0.2458% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE21 GLN 16 17.77 +/- 1.94 0.001% * 0.0502% (0.12 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 37 22.77 +/- 2.47 0.000% * 0.1695% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN ALA 37 22.86 +/- 3.21 0.000% * 0.1481% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN ALA 37 32.46 +/- 8.00 0.000% * 0.3894% (0.89 0.02 0.02) = 0.000% HG LEU 90 - HN ALA 37 28.54 +/- 5.77 0.000% * 0.1207% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE22 GLN 16 18.16 +/- 2.08 0.001% * 0.0315% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 113 - HE21 GLN 16 27.71 +/- 6.84 0.000% * 0.0893% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 113 - HE22 GLN 16 27.66 +/- 6.39 0.000% * 0.0561% (0.13 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 835 (7.76, 7.75, 117.09 ppm): 3 diagonal assignments: * HN ALA 37 - HN ALA 37 (0.94) kept HE21 GLN 16 - HE21 GLN 16 (0.12) kept HE22 GLN 16 - HE22 GLN 16 (0.06) kept Peak 836 (4.37, 7.75, 117.09 ppm): 45 chemical-shift based assignments, quality = 0.748, support = 2.94, residual support = 100.2: O HA ALA 37 - HN ALA 37 2.64 +/- 0.29 61.408% * 24.7244% (0.89 2.10 8.53) = 79.366% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 16.755% * 13.0402% (0.12 8.48 708.91) = 11.421% kept HA TRP 51 - HE21 GLN 16 4.34 +/- 1.22 9.046% * 9.6954% (0.22 3.36 3.66) = 4.585% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 5.018% * 6.5532% (0.07 6.79 708.91) = 1.719% kept HA THR 38 - HN ALA 37 5.02 +/- 0.59 1.889% * 13.6291% (0.99 1.05 1.71) = 1.346% kept HA TRP 51 - HE22 GLN 16 4.66 +/- 1.20 5.082% * 4.0970% (0.14 2.26 3.66) = 1.088% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 0.537% * 11.1392% (0.21 3.98 3.84) = 0.313% HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.228% * 13.5354% (0.34 3.04 3.84) = 0.162% HA MET 1 - HN ALA 37 35.69 +/-11.03 0.013% * 0.1909% (0.72 0.02 0.02) = 0.000% HA HIS+ 3 - HN ALA 37 33.16 +/- 9.32 0.003% * 0.1280% (0.48 0.02 0.02) = 0.000% HA ASN 57 - HE21 GLN 16 15.08 +/- 2.19 0.003% * 0.0774% (0.29 0.02 0.02) = 0.000% HA ASN 57 - HE22 GLN 16 15.47 +/- 2.31 0.003% * 0.0485% (0.18 0.02 0.02) = 0.000% HA2 GLY 26 - HN ALA 37 21.26 +/- 3.27 0.000% * 0.2427% (0.92 0.02 0.02) = 0.000% HA LYS+ 60 - HE21 GLN 16 17.75 +/- 1.79 0.001% * 0.0844% (0.32 0.02 0.02) = 0.000% HA LYS+ 60 - HN ALA 37 22.84 +/- 2.78 0.000% * 0.2487% (0.94 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN ALA 37 32.63 +/- 8.56 0.000% * 0.2577% (0.98 0.02 0.02) = 0.000% HA TRP 51 - HN ALA 37 20.49 +/- 2.15 0.000% * 0.1701% (0.64 0.02 0.02) = 0.000% HA1 GLY 26 - HN ALA 37 21.58 +/- 3.16 0.000% * 0.1594% (0.60 0.02 0.02) = 0.000% HA LYS+ 60 - HE22 GLN 16 18.21 +/- 1.99 0.001% * 0.0529% (0.20 0.02 0.02) = 0.000% HA ASN 57 - HN ALA 37 23.48 +/- 4.16 0.000% * 0.2280% (0.86 0.02 0.02) = 0.000% HA VAL 73 - HN ALA 37 24.25 +/- 3.92 0.000% * 0.2628% (0.99 0.02 0.02) = 0.000% HA LYS+ 117 - HN ALA 37 44.31 +/-15.10 0.000% * 0.2196% (0.83 0.02 0.02) = 0.000% HA THR 38 - HE21 GLN 16 21.01 +/- 3.03 0.000% * 0.0884% (0.33 0.02 0.02) = 0.000% HB3 HIS+ 4 - HE21 GLN 16 21.52 +/- 3.49 0.000% * 0.0874% (0.33 0.02 0.02) = 0.000% HA2 GLY 26 - HE21 GLN 16 20.47 +/- 3.29 0.000% * 0.0823% (0.31 0.02 0.02) = 0.000% HA MET 1 - HE21 GLN 16 25.65 +/- 5.66 0.000% * 0.0648% (0.25 0.02 0.02) = 0.000% HA1 GLY 26 - HE21 GLN 16 20.52 +/- 3.71 0.001% * 0.0541% (0.20 0.02 0.02) = 0.000% HB3 HIS+ 4 - HE22 GLN 16 20.99 +/- 3.37 0.000% * 0.0549% (0.21 0.02 0.02) = 0.000% HA ALA 37 - HE21 GLN 16 22.39 +/- 3.61 0.000% * 0.0800% (0.30 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 37 21.51 +/- 2.26 0.000% * 0.0907% (0.34 0.02 0.02) = 0.000% HA2 GLY 26 - HE22 GLN 16 20.02 +/- 3.18 0.000% * 0.0517% (0.20 0.02 0.02) = 0.000% HA THR 38 - HE22 GLN 16 20.93 +/- 3.24 0.000% * 0.0555% (0.21 0.02 0.02) = 0.000% HA MET 1 - HE22 GLN 16 25.35 +/- 5.37 0.001% * 0.0406% (0.15 0.02 0.02) = 0.000% HA1 GLY 26 - HE22 GLN 16 20.08 +/- 3.59 0.001% * 0.0339% (0.13 0.02 0.02) = 0.000% HB THR 61 - HE21 GLN 16 16.89 +/- 2.47 0.001% * 0.0138% (0.05 0.02 0.02) = 0.000% HA ALA 37 - HE22 GLN 16 22.30 +/- 3.44 0.000% * 0.0502% (0.19 0.02 0.02) = 0.000% HB THR 61 - HN ALA 37 21.54 +/- 2.82 0.000% * 0.0406% (0.15 0.02 0.02) = 0.000% HA HIS+ 3 - HE21 GLN 16 22.75 +/- 2.87 0.000% * 0.0434% (0.16 0.02 0.02) = 0.000% HA SER 88 - HE21 GLN 16 20.42 +/- 2.26 0.000% * 0.0275% (0.10 0.02 0.02) = 0.000% HB THR 61 - HE22 GLN 16 17.39 +/- 2.31 0.001% * 0.0086% (0.03 0.02 0.02) = 0.000% HA HIS+ 3 - HE22 GLN 16 22.34 +/- 2.70 0.000% * 0.0272% (0.10 0.02 0.02) = 0.000% HA SER 88 - HE22 GLN 16 20.50 +/- 2.64 0.000% * 0.0173% (0.07 0.02 0.02) = 0.000% HA SER 88 - HN ALA 37 32.26 +/- 6.30 0.000% * 0.0811% (0.31 0.02 0.02) = 0.000% HA LYS+ 117 - HE21 GLN 16 35.17 +/- 7.32 0.000% * 0.0745% (0.28 0.02 0.02) = 0.000% HA LYS+ 117 - HE22 GLN 16 35.07 +/- 7.00 0.000% * 0.0467% (0.18 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 837 (2.52, 7.75, 117.09 ppm): 15 chemical-shift based assignments, quality = 0.538, support = 5.73, residual support = 423.5: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 45.773% * 39.4224% (0.24 8.48 708.91) = 50.068% kept HB2 ASP- 36 - HN ALA 37 3.70 +/- 0.79 37.301% * 39.2871% (0.99 2.10 6.98) = 40.660% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 16.867% * 19.8112% (0.15 6.79 708.91) = 9.272% kept HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.015% * 0.1179% (0.31 0.02 0.02) = 0.000% HB2 ASP- 115 - HN ALA 37 40.67 +/-14.49 0.006% * 0.2293% (0.60 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.013% * 0.0740% (0.19 0.02 0.02) = 0.000% HA1 GLY 58 - HN ALA 37 21.92 +/- 2.73 0.002% * 0.3476% (0.91 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 37 21.51 +/- 2.26 0.001% * 0.2742% (0.72 0.02 0.02) = 0.000% HB2 ASP- 36 - HE21 GLN 16 21.14 +/- 3.50 0.003% * 0.1271% (0.33 0.02 0.02) = 0.000% HB2 ASP- 36 - HE22 GLN 16 21.00 +/- 3.47 0.004% * 0.0798% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 81 - HE21 GLN 16 16.64 +/- 1.90 0.007% * 0.0225% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 81 - HE22 GLN 16 16.71 +/- 1.99 0.008% * 0.0141% (0.04 0.02 0.02) = 0.000% HB2 ASP- 115 - HE21 GLN 16 31.23 +/- 6.27 0.000% * 0.0778% (0.20 0.02 0.02) = 0.000% HB2 ASP- 115 - HE22 GLN 16 31.11 +/- 5.83 0.000% * 0.0488% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN ALA 37 33.81 +/- 3.81 0.000% * 0.0662% (0.17 0.02 0.02) = 0.000% Reference assignment not found: HB3 ASP- 36 - HN ALA 37 Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 838 (8.88, 7.75, 117.09 ppm): 9 chemical-shift based assignments, quality = 0.995, support = 2.85, residual support = 6.98: * T HN ASP- 36 - HN ALA 37 3.17 +/- 0.81 95.489% * 99.3320% (1.00 10.00 2.85 6.98) = 100.000% kept HN ILE 68 - HE21 GLN 16 9.75 +/- 1.92 1.019% * 0.0177% (0.18 1.00 0.02 1.02) = 0.000% HN GLN 102 - HE21 GLN 16 8.46 +/- 2.10 1.962% * 0.0084% (0.08 1.00 0.02 0.02) = 0.000% HN GLN 102 - HE22 GLN 16 8.52 +/- 1.89 1.030% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HN ILE 68 - HE22 GLN 16 10.10 +/- 1.79 0.484% * 0.0111% (0.11 1.00 0.02 1.02) = 0.000% T HN ASP- 36 - HE21 GLN 16 21.21 +/- 2.37 0.003% * 0.3370% (0.34 10.00 0.02 0.02) = 0.000% T HN ASP- 36 - HE22 GLN 16 21.04 +/- 2.39 0.003% * 0.2114% (0.21 10.00 0.02 0.02) = 0.000% HN ILE 68 - HN ALA 37 20.70 +/- 5.37 0.011% * 0.0523% (0.52 1.00 0.02 0.02) = 0.000% HN GLN 102 - HN ALA 37 25.68 +/- 3.67 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.01 A, kept. Peak 839 (2.63, 7.75, 117.09 ppm): 18 chemical-shift based assignments, quality = 0.252, support = 7.2, residual support = 592.8: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 39.401% * 57.7400% (0.27 8.48 708.91) = 73.379% kept HB3 ASP- 36 - HN ALA 37 3.41 +/- 0.86 49.695% * 10.3234% (0.23 1.82 6.98) = 16.547% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 10.764% * 29.0165% (0.17 6.79 708.91) = 10.074% kept HB3 ASP- 82 - HE21 GLN 16 13.82 +/- 2.49 0.030% * 0.1529% (0.30 0.02 0.02) = 0.000% HB3 ASP- 82 - HE22 GLN 16 13.87 +/- 2.50 0.027% * 0.0959% (0.19 0.02 0.02) = 0.000% HE2 LYS+ 20 - HE21 GLN 16 12.63 +/- 2.42 0.024% * 0.1103% (0.22 0.02 0.02) = 0.000% HE2 LYS+ 20 - HE22 GLN 16 12.19 +/- 2.25 0.025% * 0.0692% (0.14 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.010% * 0.1703% (0.34 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.010% * 0.1068% (0.21 0.02 0.02) = 0.000% HA1 GLY 58 - HN ALA 37 21.92 +/- 2.73 0.001% * 0.5019% (0.99 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 37 21.51 +/- 2.26 0.001% * 0.4015% (0.80 0.02 0.02) = 0.000% HE2 LYS+ 20 - HN ALA 37 21.12 +/- 2.89 0.001% * 0.3250% (0.64 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ALA 37 22.47 +/- 3.32 0.001% * 0.3047% (0.60 0.02 0.02) = 0.000% HB3 ASP- 36 - HE21 GLN 16 21.30 +/- 3.87 0.003% * 0.0386% (0.08 0.02 0.02) = 0.000% HB3 ASP- 36 - HE22 GLN 16 21.17 +/- 3.79 0.004% * 0.0242% (0.05 0.02 0.02) = 0.000% HB2 ASP- 25 - HE21 GLN 16 22.46 +/- 3.80 0.001% * 0.1034% (0.20 0.02 0.02) = 0.000% HB2 ASP- 25 - HE22 GLN 16 22.05 +/- 3.68 0.001% * 0.0649% (0.13 0.02 0.02) = 0.000% HB3 ASP- 82 - HN ALA 37 30.85 +/- 4.29 0.000% * 0.4506% (0.89 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 840 (1.95, 7.75, 117.09 ppm): 39 chemical-shift based assignments, quality = 0.103, support = 7.76, residual support = 669.1: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 54.143% * 37.1752% (0.11 8.48 708.91) = 77.276% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 23.852% * 18.6819% (0.07 6.79 708.91) = 17.108% kept HB3 PRO 35 - HN ALA 37 5.77 +/- 1.22 8.667% * 10.5787% (0.20 1.34 0.02) = 3.520% kept HB2 GLU- 75 - HE22 GLN 16 9.13 +/- 2.00 2.367% * 9.1792% (0.18 1.29 0.19) = 0.834% HB VAL 13 - HE22 GLN 16 6.69 +/- 1.02 3.271% * 4.8360% (0.19 0.63 1.90) = 0.607% HB VAL 13 - HE21 GLN 16 7.24 +/- 1.04 1.546% * 8.8871% (0.30 0.73 1.90) = 0.527% HG3 PRO 104 - HE21 GLN 16 8.40 +/- 1.93 3.938% * 0.6975% (0.10 0.17 0.02) = 0.105% HG3 PRO 104 - HE22 GLN 16 8.54 +/- 1.53 0.876% * 0.2631% (0.07 0.10 0.02) = 0.009% HB2 GLU- 75 - HE21 GLN 16 9.00 +/- 1.76 0.951% * 0.2267% (0.28 0.02 0.19) = 0.008% HG3 PRO 116 - HN ALA 37 41.00 +/-14.54 0.058% * 0.7385% (0.92 0.02 0.02) = 0.002% HB3 LYS+ 55 - HE21 GLN 16 11.15 +/- 1.60 0.092% * 0.2619% (0.33 0.02 0.02) = 0.001% HB3 LYS+ 55 - HE22 GLN 16 11.62 +/- 1.85 0.119% * 0.1643% (0.20 0.02 0.02) = 0.001% HG3 PRO 31 - HE21 GLN 16 16.54 +/- 2.76 0.017% * 0.2690% (0.33 0.02 0.02) = 0.000% HB2 PRO 116 - HN ALA 37 42.25 +/-14.58 0.010% * 0.4529% (0.56 0.02 0.02) = 0.000% HG3 PRO 31 - HN ALA 37 18.43 +/- 1.59 0.005% * 0.7929% (0.99 0.02 0.02) = 0.000% HB VAL 13 - HN ALA 37 24.03 +/- 4.91 0.005% * 0.7174% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ALA 37 23.49 +/- 4.17 0.004% * 0.7720% (0.96 0.02 0.02) = 0.000% HG3 PRO 31 - HE22 GLN 16 16.15 +/- 2.91 0.019% * 0.1688% (0.21 0.02 0.02) = 0.000% HG2 PRO 112 - HN ALA 37 36.08 +/-13.14 0.005% * 0.5175% (0.64 0.02 0.02) = 0.000% HB3 GLU- 109 - HE21 GLN 16 19.56 +/- 3.02 0.005% * 0.2173% (0.27 0.02 0.02) = 0.000% HB ILE 29 - HN ALA 37 18.23 +/- 2.24 0.005% * 0.2469% (0.31 0.02 0.02) = 0.000% HB ILE 29 - HE21 GLN 16 16.22 +/- 1.82 0.011% * 0.0838% (0.10 0.02 0.02) = 0.000% HB3 GLU- 109 - HN ALA 37 33.22 +/- 8.59 0.001% * 0.6406% (0.80 0.02 0.02) = 0.000% HB ILE 29 - HE22 GLN 16 15.77 +/- 1.50 0.012% * 0.0526% (0.07 0.02 0.02) = 0.000% HB3 GLU- 109 - HE22 GLN 16 19.45 +/- 2.70 0.005% * 0.1364% (0.17 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 37 21.51 +/- 2.26 0.002% * 0.2585% (0.32 0.02 0.02) = 0.000% HG2 PRO 112 - HE21 GLN 16 24.35 +/- 5.40 0.003% * 0.1756% (0.22 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ALA 37 27.07 +/- 3.67 0.000% * 0.6682% (0.83 0.02 0.02) = 0.000% HG2 PRO 112 - HE22 GLN 16 24.31 +/- 5.05 0.002% * 0.1102% (0.14 0.02 0.02) = 0.000% HG3 PRO 104 - HN ALA 37 25.40 +/- 3.40 0.001% * 0.2469% (0.31 0.02 0.02) = 0.000% HB3 PRO 35 - HE21 GLN 16 20.64 +/- 2.19 0.003% * 0.0537% (0.07 0.02 0.02) = 0.000% HG3 PRO 116 - HE21 GLN 16 30.86 +/- 7.40 0.001% * 0.2505% (0.31 0.02 0.02) = 0.000% HB3 PRO 35 - HE22 GLN 16 20.47 +/- 2.27 0.003% * 0.0337% (0.04 0.02 0.02) = 0.000% HG3 PRO 116 - HE22 GLN 16 30.79 +/- 6.99 0.001% * 0.1572% (0.20 0.02 0.02) = 0.000% HB2 PRO 116 - HE21 GLN 16 32.48 +/- 7.56 0.000% * 0.1537% (0.19 0.02 0.02) = 0.000% HB2 PRO 116 - HE22 GLN 16 32.40 +/- 7.17 0.000% * 0.0964% (0.12 0.02 0.02) = 0.000% HB VAL 122 - HN ALA 37 55.56 +/-16.87 0.000% * 0.6682% (0.83 0.02 0.02) = 0.000% HB VAL 122 - HE21 GLN 16 46.93 +/-11.32 0.000% * 0.2267% (0.28 0.02 0.02) = 0.000% HB VAL 122 - HE22 GLN 16 46.88 +/-10.99 0.000% * 0.1422% (0.18 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 841 (4.01, 7.75, 117.09 ppm): 24 chemical-shift based assignments, quality = 0.223, support = 7.75, residual support = 664.2: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 59.124% * 43.2752% (0.20 8.48 708.91) = 76.047% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 27.283% * 21.7474% (0.13 6.79 708.91) = 17.635% kept HB THR 38 - HN ALA 37 5.94 +/- 0.94 6.742% * 31.3667% (0.76 1.62 1.71) = 6.285% kept HB THR 39 - HN ALA 37 7.15 +/- 0.89 1.999% * 0.3863% (0.76 0.02 0.02) = 0.023% HB THR 95 - HE21 GLN 16 8.52 +/- 1.61 2.561% * 0.0529% (0.10 0.02 0.02) = 0.004% HB3 SER 77 - HE21 GLN 16 10.79 +/- 2.38 0.381% * 0.1469% (0.29 0.02 0.02) = 0.002% HB3 SER 77 - HE22 GLN 16 10.96 +/- 2.75 0.396% * 0.0922% (0.18 0.02 0.02) = 0.001% HB THR 95 - HE22 GLN 16 8.73 +/- 1.63 0.793% * 0.0332% (0.07 0.02 0.02) = 0.001% HA LYS+ 44 - HN ALA 37 13.83 +/- 1.71 0.037% * 0.4967% (0.98 0.02 0.02) = 0.001% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.091% * 0.1685% (0.33 0.02 0.02) = 0.000% HA1 GLY 92 - HE21 GLN 16 11.17 +/- 1.98 0.273% * 0.0529% (0.10 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.082% * 0.1057% (0.21 0.02 0.02) = 0.000% HA1 GLY 92 - HE22 GLN 16 11.28 +/- 2.21 0.210% * 0.0332% (0.07 0.02 0.02) = 0.000% HB3 HIS+ 5 - HN ALA 37 33.07 +/- 8.25 0.002% * 0.3670% (0.72 0.02 0.02) = 0.000% HB THR 95 - HN ALA 37 22.01 +/- 5.86 0.005% * 0.1560% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 37 21.51 +/- 2.26 0.002% * 0.3009% (0.59 0.02 0.02) = 0.000% HA1 GLY 92 - HN ALA 37 23.75 +/- 4.69 0.003% * 0.1560% (0.31 0.02 0.02) = 0.000% HB THR 39 - HE21 GLN 16 21.04 +/- 2.85 0.003% * 0.1311% (0.26 0.02 0.02) = 0.000% HB THR 38 - HE21 GLN 16 21.74 +/- 3.28 0.002% * 0.1311% (0.26 0.02 0.02) = 0.000% HB THR 39 - HE22 GLN 16 21.05 +/- 2.74 0.003% * 0.0822% (0.16 0.02 0.02) = 0.000% HB3 HIS+ 5 - HE21 GLN 16 23.24 +/- 3.11 0.002% * 0.1245% (0.25 0.02 0.02) = 0.000% HB THR 38 - HE22 GLN 16 21.62 +/- 3.46 0.002% * 0.0822% (0.16 0.02 0.02) = 0.000% HB3 HIS+ 5 - HE22 GLN 16 22.80 +/- 2.77 0.002% * 0.0781% (0.15 0.02 0.02) = 0.000% HB3 SER 77 - HN ALA 37 28.37 +/- 3.80 0.000% * 0.4329% (0.85 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 842 (8.25, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 843 (4.30, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 844 (8.05, 8.04, 116.98 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.37) kept Peak 845 (3.19, 8.04, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.603, support = 6.79, residual support = 708.9: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 99.770% * 99.6111% (0.60 6.79 708.91) = 100.000% kept HD3 ARG+ 84 - HE22 GLN 16 16.30 +/- 2.70 0.083% * 0.2131% (0.44 0.02 0.02) = 0.000% HB3 PHE 34 - HE22 GLN 16 16.13 +/- 2.19 0.064% * 0.1206% (0.25 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.084% * 0.0551% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 846 (8.10, 8.11, 116.74 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.09) kept Peak 847 (4.18, 8.11, 116.74 ppm): 6 chemical-shift based assignments, quality = 0.128, support = 6.73, residual support = 693.9: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 90.177% * 81.9842% (0.13 6.79 708.91) = 97.871% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 9.439% * 17.0287% (0.05 3.98 3.84) = 2.128% kept HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.214% * 0.1673% (0.09 0.02 0.02) = 0.000% HA ASP- 82 - HE22 GLN 16 15.06 +/- 2.79 0.155% * 0.1420% (0.08 0.02 0.02) = 0.000% HA GLU- 64 - HE22 GLN 16 18.04 +/- 1.69 0.016% * 0.2687% (0.14 0.02 0.02) = 0.000% HA MET 126 - HE22 GLN 16 56.11 +/-11.18 0.000% * 0.4090% (0.22 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 848 (4.41, 8.11, 116.74 ppm): 12 chemical-shift based assignments, quality = 0.118, support = 5.55, residual support = 477.4: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 54.254% * 26.9793% (0.09 6.79 708.91) = 67.171% kept HA TRP 51 - HE22 GLN 16 4.66 +/- 1.20 35.272% * 9.4939% (0.09 2.26 3.66) = 15.367% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 7.174% * 45.5844% (0.26 3.98 3.84) = 15.008% kept HA HIS+ 14 - HE22 GLN 16 7.15 +/- 0.55 3.134% * 17.0620% (0.24 1.60 3.28) = 2.454% kept HA LYS+ 66 - HE22 GLN 16 12.06 +/- 1.64 0.105% * 0.1591% (0.18 0.02 0.02) = 0.001% HA SER 88 - HE22 GLN 16 20.50 +/- 2.64 0.010% * 0.1689% (0.19 0.02 0.02) = 0.000% HA ASN 57 - HE22 GLN 16 15.47 +/- 2.31 0.036% * 0.0431% (0.05 0.02 0.02) = 0.000% HA THR 24 - HE22 GLN 16 22.75 +/- 2.46 0.003% * 0.2206% (0.25 0.02 0.02) = 0.000% HA ALA 37 - HE22 GLN 16 22.30 +/- 3.44 0.005% * 0.0379% (0.04 0.02 0.02) = 0.000% HA LYS+ 111 - HE22 GLN 16 22.96 +/- 4.01 0.004% * 0.0487% (0.05 0.02 0.02) = 0.000% HB THR 24 - HE22 GLN 16 23.48 +/- 2.74 0.003% * 0.0431% (0.05 0.02 0.02) = 0.000% HA CYS 121 - HE22 GLN 16 44.42 +/- 9.36 0.000% * 0.1591% (0.18 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 849 (4.92, 8.11, 116.74 ppm): 3 chemical-shift based assignments, quality = 0.265, support = 0.02, residual support = 0.02: HA HIS+ 98 - HE22 GLN 16 8.42 +/- 2.24 59.167% * 34.9319% (0.27 0.02 0.02) = 60.873% kept HA GLN 102 - HE22 GLN 16 9.21 +/- 1.86 39.074% * 32.5341% (0.25 0.02 0.02) = 37.441% kept HA ALA 33 - HE22 GLN 16 16.71 +/- 1.77 1.759% * 32.5341% (0.25 0.02 0.02) = 1.686% kept Distance limit 5.50 A violated in 16 structures by 2.00 A, eliminated. Peak unassigned. Peak 850 (4.74, 8.11, 116.74 ppm): 7 chemical-shift based assignments, quality = 0.0443, support = 6.79, residual support = 708.9: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 99.531% * 93.3055% (0.04 6.79 708.91) = 99.996% kept HA2 GLY 30 - HE22 GLN 16 13.26 +/- 2.01 0.305% * 0.5251% (0.08 0.02 0.02) = 0.002% HA PRO 31 - HE22 GLN 16 14.88 +/- 1.54 0.087% * 0.9632% (0.16 0.02 0.02) = 0.001% HA HIS+ 7 - HE22 GLN 16 18.25 +/- 2.75 0.044% * 1.7014% (0.27 0.02 0.02) = 0.001% HA VAL 40 - HE22 GLN 16 19.60 +/- 3.26 0.021% * 1.1006% (0.18 0.02 0.02) = 0.000% HA HIS+ 5 - HE22 GLN 16 21.31 +/- 2.92 0.011% * 1.1687% (0.19 0.02 0.02) = 0.000% HA MET 118 - HE22 GLN 16 36.85 +/- 7.90 0.001% * 1.2355% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 851 (9.07, 9.07, 116.60 ppm): 1 diagonal assignment: * HN GLU- 54 - HN GLU- 54 (0.89) kept Peak 852 (4.23, 9.07, 116.60 ppm): 20 chemical-shift based assignments, quality = 0.974, support = 3.93, residual support = 13.6: * O HA GLU- 54 - HN GLU- 54 2.83 +/- 0.05 93.951% * 66.3927% (0.99 3.93 13.70) = 97.752% kept HD3 PRO 52 - HN GLU- 54 5.34 +/- 0.88 4.704% * 30.4580% (0.43 4.12 10.53) = 2.245% kept HA GLU- 56 - HN GLU- 54 7.01 +/- 0.84 0.599% * 0.1164% (0.34 0.02 0.02) = 0.001% HA SER 49 - HN GLU- 54 9.32 +/- 1.55 0.147% * 0.3345% (0.98 0.02 0.02) = 0.001% HB3 SER 49 - HN GLU- 54 9.58 +/- 2.28 0.227% * 0.2070% (0.60 0.02 0.02) = 0.001% HA GLU- 18 - HN GLU- 54 11.00 +/- 2.34 0.144% * 0.0949% (0.28 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 54 10.94 +/- 1.70 0.045% * 0.2608% (0.76 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 54 10.00 +/- 1.01 0.065% * 0.1421% (0.41 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 54 13.34 +/- 3.33 0.049% * 0.0522% (0.15 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 54 11.33 +/- 1.82 0.038% * 0.0598% (0.17 0.02 0.02) = 0.000% HA GLU- 12 - HN GLU- 54 15.90 +/- 3.01 0.006% * 0.1932% (0.56 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 54 15.87 +/- 2.45 0.005% * 0.2344% (0.68 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN GLU- 54 14.76 +/- 2.65 0.010% * 0.0949% (0.28 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 54 18.58 +/- 3.33 0.002% * 0.2478% (0.72 0.02 0.02) = 0.000% HA ALA 11 - HN GLU- 54 17.43 +/- 2.77 0.003% * 0.1281% (0.37 0.02 0.02) = 0.000% HA HIS+ 8 - HN GLU- 54 22.11 +/- 4.20 0.001% * 0.3405% (0.99 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 54 22.01 +/- 3.67 0.001% * 0.2207% (0.64 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 54 20.23 +/- 3.54 0.002% * 0.0760% (0.22 0.02 0.02) = 0.000% HA HIS+ 4 - HN GLU- 54 25.22 +/- 3.64 0.000% * 0.1932% (0.56 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 54 28.70 +/- 6.12 0.000% * 0.1530% (0.45 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 853 (7.80, 9.07, 116.60 ppm): 7 chemical-shift based assignments, quality = 0.892, support = 3.08, residual support = 12.0: * T HN LYS+ 55 - HN GLU- 54 2.55 +/- 0.31 98.717% * 98.9285% (0.89 10.00 3.08 12.03) = 99.995% kept T HE22 GLN 16 - HN GLU- 54 8.09 +/- 1.63 0.770% * 0.5079% (0.46 10.00 0.02 0.02) = 0.004% T HE21 GLN 16 - HN GLU- 54 7.62 +/- 1.48 0.432% * 0.3063% (0.28 10.00 0.02 0.02) = 0.001% HN ALA 93 - HN GLU- 54 12.17 +/- 2.42 0.026% * 0.1093% (0.99 1.00 0.02 0.02) = 0.000% HN LYS+ 63 - HN GLU- 54 11.70 +/- 2.71 0.045% * 0.0275% (0.25 1.00 0.02 0.02) = 0.000% HN THR 46 - HN GLU- 54 13.04 +/- 1.88 0.010% * 0.0580% (0.52 1.00 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 54 22.14 +/- 3.45 0.000% * 0.0625% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 854 (2.22, 9.07, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.636, support = 3.47, residual support = 12.7: * HG3 GLU- 54 - HN GLU- 54 3.67 +/- 0.66 68.807% * 29.9721% (0.60 3.45 13.70) = 69.418% kept HB3 PRO 52 - HN GLU- 54 5.09 +/- 0.81 13.787% * 38.2356% (0.86 3.08 10.53) = 17.745% kept HD3 PRO 52 - HN GLU- 54 5.34 +/- 0.88 12.816% * 29.7053% (0.50 4.12 10.53) = 12.815% kept HB2 GLU- 50 - HN GLU- 54 8.65 +/- 1.19 0.870% * 0.2860% (0.99 0.02 0.02) = 0.008% HG2 GLU- 56 - HN GLU- 54 7.50 +/- 1.25 1.985% * 0.0978% (0.34 0.02 0.02) = 0.007% HA1 GLY 58 - HN GLU- 54 7.83 +/- 1.69 1.581% * 0.1033% (0.36 0.02 0.02) = 0.005% HG3 GLU- 75 - HN GLU- 54 12.35 +/- 1.78 0.094% * 0.1854% (0.64 0.02 0.02) = 0.001% HG3 GLU- 107 - HN GLU- 54 17.20 +/- 2.94 0.033% * 0.2866% (1.00 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 54 20.83 +/- 3.69 0.007% * 0.2766% (0.96 0.02 0.02) = 0.000% HG3 GLU- 10 - HN GLU- 54 19.49 +/- 3.84 0.017% * 0.1076% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLU- 54 26.64 +/- 5.65 0.003% * 0.1285% (0.45 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 54 36.80 +/- 9.20 0.001% * 0.2711% (0.94 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 54 57.21 +/-12.29 0.000% * 0.2646% (0.92 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 54 57.36 +/-12.09 0.000% * 0.0797% (0.28 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.02 A, kept. Peak 855 (2.05, 9.07, 116.60 ppm): 13 chemical-shift based assignments, quality = 0.532, support = 4.25, residual support = 24.2: * HG3 ARG+ 53 - HN GLU- 54 3.99 +/- 0.92 68.922% * 58.5082% (0.56 4.28 27.12) = 82.318% kept HD3 PRO 52 - HN GLU- 54 5.34 +/- 0.88 22.473% * 38.4798% (0.38 4.12 10.53) = 17.652% kept HB VAL 62 - HN GLU- 54 9.42 +/- 2.41 2.010% * 0.3871% (0.80 0.02 0.02) = 0.016% HA1 GLY 58 - HN GLU- 54 7.83 +/- 1.69 4.644% * 0.0659% (0.14 0.02 0.02) = 0.006% HB3 GLU- 75 - HN GLU- 54 11.40 +/- 2.03 0.423% * 0.3607% (0.74 0.02 0.02) = 0.003% HB2 LYS+ 44 - HN GLU- 54 14.31 +/- 3.79 1.112% * 0.0746% (0.15 0.02 0.02) = 0.002% HB2 GLU- 45 - HN GLU- 54 13.30 +/- 2.00 0.126% * 0.4738% (0.98 0.02 0.02) = 0.001% HB3 GLU- 107 - HN GLU- 54 16.23 +/- 3.33 0.148% * 0.2167% (0.45 0.02 0.02) = 0.001% HB3 GLU- 45 - HN GLU- 54 12.85 +/- 1.67 0.115% * 0.1492% (0.31 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 54 18.87 +/- 3.76 0.015% * 0.4665% (0.96 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 54 22.35 +/- 3.40 0.005% * 0.4038% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 54 21.71 +/- 3.75 0.006% * 0.2932% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN GLU- 54 41.64 +/-10.10 0.000% * 0.1205% (0.25 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 1 structures by 0.13 A, kept. Peak 856 (1.91, 9.07, 116.60 ppm): 15 chemical-shift based assignments, quality = 0.991, support = 3.58, residual support = 13.6: * O HB3 GLU- 54 - HN GLU- 54 2.25 +/- 0.27 98.529% * 72.3192% (1.00 3.60 13.70) = 99.571% kept HD3 PRO 52 - HN GLU- 54 5.34 +/- 0.88 1.240% * 24.7199% (0.30 4.12 10.53) = 0.428% HB3 GLU- 56 - HN GLU- 54 6.96 +/- 0.66 0.181% * 0.2921% (0.72 0.02 0.02) = 0.001% HB3 GLN 102 - HN GLU- 54 11.17 +/- 2.38 0.025% * 0.4013% (0.99 0.02 0.02) = 0.000% HB3 GLN 16 - HN GLU- 54 10.42 +/- 1.96 0.020% * 0.1803% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 54 14.45 +/- 2.98 0.004% * 0.3713% (0.92 0.02 0.02) = 0.000% HB2 GLU- 10 - HN GLU- 54 19.39 +/- 3.44 0.001% * 0.1241% (0.31 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 54 19.91 +/- 2.53 0.000% * 0.1654% (0.41 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 54 21.75 +/- 2.93 0.000% * 0.2277% (0.56 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLU- 54 23.87 +/- 2.93 0.000% * 0.2763% (0.68 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 54 36.87 +/- 8.79 0.000% * 0.3882% (0.96 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 54 24.76 +/- 5.07 0.000% * 0.0621% (0.15 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 54 32.46 +/- 7.81 0.000% * 0.0796% (0.20 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 54 48.30 +/-11.98 0.000% * 0.3221% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 54 41.86 +/-10.12 0.000% * 0.0704% (0.17 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 857 (4.12, 9.07, 116.60 ppm): 10 chemical-shift based assignments, quality = 0.934, support = 4.82, residual support = 26.2: * O HA ARG+ 53 - HN GLU- 54 3.51 +/- 0.06 85.801% * 67.8286% (0.96 4.86 27.12) = 94.197% kept HD3 PRO 52 - HN GLU- 54 5.34 +/- 0.88 11.626% * 30.7989% (0.51 4.12 10.53) = 5.796% kept HD2 PRO 59 - HN GLU- 54 9.01 +/- 2.34 1.416% * 0.1638% (0.56 0.02 0.02) = 0.004% HA VAL 105 - HN GLU- 54 12.88 +/- 3.23 0.697% * 0.2100% (0.72 0.02 0.02) = 0.002% HA LYS+ 44 - HN GLU- 54 13.34 +/- 3.33 0.173% * 0.1720% (0.59 0.02 0.02) = 0.000% HB THR 106 - HN GLU- 54 14.12 +/- 2.95 0.092% * 0.2886% (0.99 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 54 11.97 +/- 1.40 0.069% * 0.2736% (0.94 0.02 0.02) = 0.000% HA2 GLY 71 - HN GLU- 54 13.98 +/- 2.50 0.063% * 0.1086% (0.37 0.02 0.02) = 0.000% HA ALA 70 - HN GLU- 54 12.74 +/- 1.60 0.059% * 0.0987% (0.34 0.02 0.02) = 0.000% HB2 SER 88 - HN GLU- 54 22.06 +/- 3.66 0.003% * 0.0572% (0.20 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 858 (8.43, 9.07, 116.60 ppm): 7 chemical-shift based assignments, quality = 0.993, support = 4.48, residual support = 27.1: * T HN ARG+ 53 - HN GLU- 54 2.58 +/- 0.28 99.823% * 98.6851% (0.99 10.00 4.48 27.12) = 100.000% kept HN GLU- 75 - HN GLU- 54 10.14 +/- 1.62 0.070% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HN LEU 74 - HN GLU- 54 8.99 +/- 0.77 0.083% * 0.0520% (0.52 1.00 0.02 0.02) = 0.000% HN HIS+ 14 - HN GLU- 54 12.24 +/- 2.15 0.023% * 0.0858% (0.86 1.00 0.02 0.02) = 0.000% HN HIS+ 6 - HN GLU- 54 25.89 +/- 4.05 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% T HN CYS 123 - HN GLU- 54 47.02 +/-11.76 0.000% * 0.9803% (0.99 10.00 0.02 0.02) = 0.000% HN LYS+ 113 - HN GLU- 54 25.51 +/- 5.49 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.78, 9.07, 116.60 ppm): 17 chemical-shift based assignments, quality = 0.95, support = 5.11, residual support = 26.5: * HB3 ARG+ 53 - HN GLU- 54 3.76 +/- 0.55 82.036% * 81.8959% (0.98 5.14 27.12) = 96.547% kept HD3 PRO 52 - HN GLU- 54 5.34 +/- 0.88 15.584% * 15.3987% (0.23 4.12 10.53) = 3.449% kept HB VAL 94 - HN GLU- 54 8.68 +/- 2.02 1.665% * 0.1336% (0.41 0.02 0.02) = 0.003% HB3 LYS+ 44 - HN GLU- 54 13.48 +/- 3.58 0.508% * 0.1003% (0.31 0.02 0.02) = 0.001% HB3 LYS+ 63 - HN GLU- 54 13.52 +/- 2.61 0.127% * 0.2233% (0.68 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN GLU- 54 18.21 +/- 3.26 0.019% * 0.3137% (0.96 0.02 0.02) = 0.000% HG2 PRO 31 - HN GLU- 54 19.02 +/- 3.85 0.012% * 0.2715% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN GLU- 54 18.30 +/- 3.23 0.014% * 0.1457% (0.45 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 54 19.34 +/- 2.76 0.012% * 0.1582% (0.48 0.02 0.02) = 0.000% HD2 LYS+ 110 - HN GLU- 54 22.46 +/- 4.58 0.007% * 0.2103% (0.64 0.02 0.02) = 0.000% HB3 PRO 116 - HN GLU- 54 31.33 +/- 7.77 0.003% * 0.2819% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN GLU- 54 27.26 +/- 6.05 0.004% * 0.1582% (0.48 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN GLU- 54 24.11 +/- 4.24 0.003% * 0.1710% (0.52 0.02 0.02) = 0.000% HB2 HIS+ 7 - HN GLU- 54 23.57 +/- 4.14 0.003% * 0.1457% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN GLU- 54 24.23 +/- 3.95 0.002% * 0.1003% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 54 35.00 +/- 7.58 0.001% * 0.1582% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 54 35.38 +/- 7.72 0.001% * 0.1336% (0.41 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 860 (4.02, 7.87, 116.41 ppm): 21 chemical-shift based assignments, quality = 0.86, support = 3.63, residual support = 137.0: * O HB THR 38 - HN THR 38 2.76 +/- 0.51 64.388% * 45.4946% (1.00 2.76 10.72) = 81.905% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 8.497% * 40.7750% (0.36 6.79 708.91) = 9.688% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 25.585% * 11.7449% (0.08 8.48 708.91) = 8.402% kept HB THR 39 - HN THR 38 5.72 +/- 0.71 1.308% * 0.1126% (0.34 0.02 8.23) = 0.004% HB3 SER 77 - HE22 GLN 16 10.96 +/- 2.75 0.083% * 0.1546% (0.47 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.020% * 0.1971% (0.60 0.02 0.02) = 0.000% HA LYS+ 44 - HN THR 38 12.91 +/- 1.34 0.010% * 0.3180% (0.96 0.02 0.02) = 0.000% HB3 SER 77 - HE21 GLN 16 10.79 +/- 2.38 0.070% * 0.0357% (0.11 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.029% * 0.0455% (0.14 0.02 0.02) = 0.000% HB3 SER 85 - HE22 GLN 16 16.96 +/- 3.00 0.003% * 0.0569% (0.17 0.02 0.02) = 0.000% HB THR 38 - HE22 GLN 16 21.62 +/- 3.46 0.001% * 0.2045% (0.62 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 38 21.41 +/- 2.10 0.001% * 0.1938% (0.59 0.02 0.02) = 0.000% HB THR 39 - HE22 GLN 16 21.05 +/- 2.74 0.001% * 0.0698% (0.21 0.02 0.02) = 0.000% HB3 SER 85 - HE21 GLN 16 16.90 +/- 2.62 0.003% * 0.0131% (0.04 0.02 0.02) = 0.000% HB THR 38 - HE21 GLN 16 21.74 +/- 3.28 0.001% * 0.0472% (0.14 0.02 0.02) = 0.000% HB3 HIS+ 5 - HE22 GLN 16 22.80 +/- 2.77 0.000% * 0.0631% (0.19 0.02 0.02) = 0.000% HB3 SER 77 - HN THR 38 28.18 +/- 3.84 0.000% * 0.2495% (0.76 0.02 0.02) = 0.000% HB3 HIS+ 5 - HN THR 38 33.47 +/- 8.48 0.000% * 0.1019% (0.31 0.02 0.02) = 0.000% HB THR 39 - HE21 GLN 16 21.04 +/- 2.85 0.001% * 0.0161% (0.05 0.02 0.02) = 0.000% HB3 HIS+ 5 - HE21 GLN 16 23.24 +/- 3.11 0.000% * 0.0146% (0.04 0.02 0.02) = 0.000% HB3 SER 85 - HN THR 38 31.28 +/- 3.43 0.000% * 0.0918% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 861 (7.86, 7.87, 116.41 ppm): 3 diagonal assignments: * HN THR 38 - HN THR 38 (0.76) kept HE22 GLN 16 - HE22 GLN 16 (0.46) kept HE21 GLN 16 - HE21 GLN 16 (0.03) kept Peak 862 (1.41, 7.87, 116.41 ppm): 36 chemical-shift based assignments, quality = 0.967, support = 3.11, residual support = 10.9: * QG2 THR 38 - HN THR 38 2.76 +/- 0.62 51.754% * 40.9862% (1.00 3.25 10.72) = 62.907% kept QB ALA 37 - HN THR 38 2.99 +/- 0.69 36.565% * 30.4791% (1.00 2.42 1.71) = 33.051% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 5.218% * 23.1459% (0.25 7.39 101.50) = 3.582% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 5.291% * 2.8840% (0.06 3.99 101.50) = 0.453% QB ALA 42 - HN THR 38 6.11 +/- 1.40 1.009% * 0.2501% (0.99 0.02 0.02) = 0.007% HD3 LYS+ 20 - HE22 GLN 16 11.25 +/- 2.28 0.021% * 0.0949% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 44 - HN THR 38 12.55 +/- 1.71 0.007% * 0.1929% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 55 - HE22 GLN 16 11.06 +/- 1.74 0.017% * 0.0643% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 44 - HE22 GLN 16 15.81 +/- 3.94 0.007% * 0.1195% (0.47 0.02 0.02) = 0.000% QB ALA 42 - HE22 GLN 16 15.39 +/- 2.06 0.004% * 0.1550% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 20 - HE21 GLN 16 11.74 +/- 2.58 0.021% * 0.0219% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE22 GLN 16 10.82 +/- 1.50 0.019% * 0.0241% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN THR 38 38.36 +/-12.91 0.003% * 0.1131% (0.45 0.02 0.02) = 0.000% QB ALA 37 - HE22 GLN 16 18.61 +/- 3.25 0.002% * 0.1564% (0.62 0.02 0.02) = 0.000% HD3 LYS+ 44 - HE21 GLN 16 15.64 +/- 4.00 0.011% * 0.0276% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 55 - HE21 GLN 16 10.66 +/- 1.41 0.017% * 0.0148% (0.06 0.02 0.02) = 0.000% QG2 THR 38 - HE22 GLN 16 17.09 +/- 2.44 0.001% * 0.1564% (0.62 0.02 0.02) = 0.000% QB ALA 42 - HE21 GLN 16 15.35 +/- 2.09 0.005% * 0.0358% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN THR 38 19.77 +/- 2.99 0.001% * 0.1531% (0.61 0.02 0.02) = 0.000% QB ALA 37 - HE21 GLN 16 18.68 +/- 3.49 0.002% * 0.0361% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 20 - HE21 GLN 16 11.29 +/- 1.49 0.013% * 0.0056% (0.02 0.02 0.02) = 0.000% HG LEU 90 - HE22 GLN 16 16.33 +/- 3.16 0.003% * 0.0274% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE22 GLN 16 18.64 +/- 2.17 0.001% * 0.1195% (0.47 0.02 0.02) = 0.000% QG2 THR 38 - HE21 GLN 16 17.21 +/- 2.30 0.001% * 0.0361% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN THR 38 18.67 +/- 2.81 0.001% * 0.0389% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN THR 38 23.75 +/- 3.74 0.000% * 0.1038% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN THR 38 32.58 +/- 7.94 0.000% * 0.1929% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE22 GLN 16 18.16 +/- 2.08 0.001% * 0.0348% (0.14 0.02 0.02) = 0.000% HG LEU 74 - HN THR 38 22.65 +/- 2.26 0.000% * 0.1011% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE21 GLN 16 18.51 +/- 2.46 0.001% * 0.0276% (0.11 0.02 0.02) = 0.000% HG LEU 90 - HE21 GLN 16 16.17 +/- 2.90 0.003% * 0.0063% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN THR 38 22.18 +/- 3.23 0.000% * 0.0562% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 113 - HE22 GLN 16 27.66 +/- 6.39 0.000% * 0.0701% (0.28 0.02 0.02) = 0.000% HG LEU 90 - HN THR 38 28.51 +/- 5.22 0.000% * 0.0442% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE21 GLN 16 17.77 +/- 1.94 0.001% * 0.0080% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 113 - HE21 GLN 16 27.71 +/- 6.84 0.000% * 0.0162% (0.06 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 863 (6.61, 7.87, 116.41 ppm): 3 chemical-shift based assignments, quality = 0.0844, support = 0.02, residual support = 0.02: HE21 GLN 102 - HE22 GLN 16 11.94 +/- 2.32 48.327% * 35.1608% (0.10 0.02 0.02) = 77.326% kept HE21 GLN 102 - HE21 GLN 16 11.83 +/- 2.18 50.046% * 8.1118% (0.02 0.02 0.02) = 18.474% kept HE21 GLN 102 - HN THR 38 27.66 +/- 4.71 1.627% * 56.7274% (0.15 0.02 0.02) = 4.200% kept Distance limit 4.42 A violated in 20 structures by 6.07 A, eliminated. Peak unassigned. Peak 864 (0.90, 7.87, 116.41 ppm): 51 chemical-shift based assignments, quality = 0.328, support = 5.91, residual support = 82.8: HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 20.003% * 44.5456% (0.35 7.39 101.50) = 65.827% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 37.553% * 5.5504% (0.08 3.99 101.50) = 15.399% kept HG13 ILE 68 - HE22 GLN 16 6.92 +/- 1.89 6.176% * 23.8789% (0.61 2.29 1.02) = 10.896% kept QG2 VAL 73 - HE22 GLN 16 6.27 +/- 1.47 4.522% * 15.4859% (0.30 2.99 3.84) = 5.173% kept HG13 ILE 68 - HE21 GLN 16 6.70 +/- 1.86 8.693% * 2.4513% (0.14 1.02 1.02) = 1.574% kept QG2 VAL 73 - HE21 GLN 16 6.24 +/- 1.42 7.006% * 1.9730% (0.07 1.65 3.84) = 1.021% kept QG1 VAL 40 - HN THR 38 7.44 +/- 1.52 2.923% * 0.1173% (0.34 0.02 0.02) = 0.025% QG2 VAL 99 - HE22 GLN 16 7.61 +/- 1.66 2.256% * 0.0955% (0.28 0.02 2.84) = 0.016% QG1 VAL 47 - HE22 GLN 16 10.97 +/- 3.27 0.985% * 0.2126% (0.62 0.02 0.02) = 0.015% QG2 VAL 105 - HE22 GLN 16 11.21 +/- 2.47 0.850% * 0.2112% (0.61 0.02 0.02) = 0.013% QG2 VAL 105 - HE21 GLN 16 11.15 +/- 2.74 3.471% * 0.0487% (0.14 0.02 0.02) = 0.012% QD1 LEU 67 - HE22 GLN 16 10.28 +/- 1.73 0.346% * 0.2126% (0.62 0.02 0.02) = 0.005% QG1 VAL 47 - HE21 GLN 16 10.77 +/- 3.11 1.239% * 0.0491% (0.14 0.02 0.02) = 0.004% QD1 ILE 100 - HE22 GLN 16 10.10 +/- 1.88 0.477% * 0.1077% (0.31 0.02 0.02) = 0.004% QG2 VAL 99 - HE21 GLN 16 7.66 +/- 1.52 1.646% * 0.0220% (0.06 0.02 2.84) = 0.003% QG1 VAL 47 - HN THR 38 12.35 +/- 1.76 0.083% * 0.3430% (1.00 0.02 0.02) = 0.002% QG2 VAL 47 - HE22 GLN 16 11.45 +/- 2.68 0.294% * 0.0800% (0.23 0.02 0.02) = 0.002% QD1 LEU 67 - HE21 GLN 16 9.98 +/- 1.66 0.408% * 0.0491% (0.14 0.02 0.02) = 0.001% QD1 LEU 67 - HN THR 38 16.04 +/- 4.59 0.048% * 0.3430% (1.00 0.02 0.02) = 0.001% QG1 VAL 80 - HE22 GLN 16 12.54 +/- 2.09 0.098% * 0.1547% (0.45 0.02 0.02) = 0.001% QG2 VAL 47 - HN THR 38 13.22 +/- 2.43 0.104% * 0.1290% (0.37 0.02 0.02) = 0.001% QD1 ILE 100 - HE21 GLN 16 10.12 +/- 1.86 0.313% * 0.0248% (0.07 0.02 0.02) = 0.001% QG2 VAL 99 - HN THR 38 20.91 +/- 5.37 0.036% * 0.1541% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE22 GLN 16 15.63 +/- 3.01 0.027% * 0.2089% (0.61 0.02 0.02) = 0.000% QG2 VAL 47 - HE21 GLN 16 11.21 +/- 2.49 0.289% * 0.0185% (0.05 0.02 0.02) = 0.000% QG1 VAL 80 - HE21 GLN 16 12.46 +/- 2.01 0.072% * 0.0357% (0.10 0.02 0.02) = 0.000% QG2 VAL 87 - HE22 GLN 16 18.83 +/- 2.44 0.006% * 0.2112% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE21 GLN 16 15.56 +/- 2.73 0.028% * 0.0482% (0.14 0.02 0.02) = 0.000% QG2 VAL 105 - HN THR 38 23.40 +/- 5.23 0.004% * 0.3407% (0.99 0.02 0.02) = 0.000% QD1 ILE 100 - HN THR 38 23.98 +/- 5.00 0.005% * 0.1737% (0.50 0.02 0.02) = 0.000% QG1 VAL 40 - HE22 GLN 16 17.50 +/- 3.26 0.012% * 0.0727% (0.21 0.02 0.02) = 0.000% HG13 ILE 68 - HN THR 38 21.84 +/- 3.58 0.002% * 0.3370% (0.98 0.02 0.02) = 0.000% QG2 VAL 87 - HN THR 38 29.18 +/- 5.79 0.002% * 0.3407% (0.99 0.02 0.02) = 0.000% QG2 VAL 73 - HN THR 38 20.68 +/- 3.24 0.003% * 0.1673% (0.49 0.02 0.02) = 0.000% QG2 VAL 87 - HE21 GLN 16 18.80 +/- 2.06 0.005% * 0.0487% (0.14 0.02 0.02) = 0.000% HG LEU 74 - HN THR 38 22.65 +/- 2.26 0.001% * 0.1946% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN THR 38 51.84 +/-16.42 0.001% * 0.1673% (0.49 0.02 0.02) = 0.000% QG1 VAL 40 - HE21 GLN 16 17.48 +/- 3.07 0.010% * 0.0168% (0.05 0.02 0.02) = 0.000% QG1 VAL 80 - HN THR 38 27.06 +/- 3.83 0.001% * 0.2496% (0.73 0.02 0.02) = 0.000% QG1 VAL 122 - HN THR 38 46.82 +/-13.59 0.001% * 0.1946% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN THR 38 32.56 +/- 4.50 0.000% * 0.3370% (0.98 0.02 0.02) = 0.000% QG1 VAL 122 - HE22 GLN 16 39.53 +/- 8.83 0.000% * 0.1206% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE22 GLN 16 43.11 +/-10.20 0.000% * 0.1037% (0.30 0.02 0.02) = 0.000% QG2 VAL 122 - HN THR 38 46.69 +/-13.45 0.000% * 0.0530% (0.15 0.02 0.02) = 0.000% QG2 VAL 125 - HE22 GLN 16 44.56 +/-10.72 0.000% * 0.0800% (0.23 0.02 0.02) = 0.000% QG2 VAL 122 - HE22 GLN 16 39.35 +/- 8.93 0.000% * 0.0329% (0.10 0.02 0.02) = 0.000% QG2 VAL 125 - HN THR 38 51.64 +/-13.63 0.000% * 0.1290% (0.37 0.02 0.02) = 0.000% QG1 VAL 122 - HE21 GLN 16 39.57 +/- 9.08 0.000% * 0.0278% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE21 GLN 16 43.18 +/-10.54 0.000% * 0.0239% (0.07 0.02 0.02) = 0.000% QG2 VAL 125 - HE21 GLN 16 44.59 +/-10.93 0.000% * 0.0185% (0.05 0.02 0.02) = 0.000% QG2 VAL 122 - HE21 GLN 16 39.38 +/- 9.22 0.000% * 0.0076% (0.02 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 865 (4.37, 7.87, 116.41 ppm): 42 chemical-shift based assignments, quality = 0.878, support = 2.54, residual support = 54.2: * O HA THR 38 - HN THR 38 2.88 +/- 0.04 28.099% * 23.2956% (1.00 2.47 10.72) = 44.199% kept O HA ALA 37 - HN THR 38 2.79 +/- 0.52 40.519% * 16.0265% (0.94 1.80 1.71) = 43.848% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 15.140% * 3.9325% (0.05 8.48 708.91) = 4.020% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 3.073% * 13.6525% (0.21 6.79 708.91) = 2.833% kept HA TRP 51 - HE22 GLN 16 4.66 +/- 1.20 4.182% * 9.6154% (0.45 2.26 3.66) = 2.715% kept HA TRP 51 - HE21 GLN 16 4.34 +/- 1.22 8.487% * 3.2937% (0.10 3.36 3.66) = 1.888% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 0.282% * 23.2759% (0.62 3.98 3.84) = 0.443% HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.198% * 4.0940% (0.14 3.04 3.84) = 0.055% HA MET 1 - HN THR 38 36.04 +/-11.35 0.008% * 0.1221% (0.65 0.02 0.02) = 0.000% HA ASN 57 - HE22 GLN 16 15.47 +/- 2.31 0.002% * 0.1080% (0.57 0.02 0.02) = 0.000% HA LYS+ 60 - HE22 GLN 16 18.21 +/- 1.99 0.001% * 0.1147% (0.61 0.02 0.02) = 0.000% HA HIS+ 3 - HN THR 38 33.56 +/- 9.37 0.001% * 0.0776% (0.41 0.02 0.02) = 0.000% HA2 GLY 26 - HN THR 38 20.88 +/- 3.74 0.000% * 0.1637% (0.87 0.02 0.02) = 0.000% HA LYS+ 117 - HN THR 38 44.69 +/-14.74 0.000% * 0.1443% (0.76 0.02 0.02) = 0.000% HA ASN 57 - HN THR 38 23.23 +/- 4.30 0.000% * 0.1743% (0.92 0.02 0.02) = 0.000% HA2 GLY 26 - HE22 GLN 16 20.02 +/- 3.18 0.000% * 0.1015% (0.54 0.02 0.02) = 0.000% HA ASN 57 - HE21 GLN 16 15.08 +/- 2.19 0.002% * 0.0249% (0.13 0.02 0.02) = 0.000% HA1 GLY 26 - HN THR 38 21.15 +/- 3.91 0.000% * 0.0993% (0.53 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 38 22.17 +/- 2.89 0.000% * 0.1850% (0.98 0.02 0.02) = 0.000% HB3 HIS+ 4 - HE22 GLN 16 20.99 +/- 3.37 0.000% * 0.1107% (0.59 0.02 0.02) = 0.000% HA1 GLY 26 - HE22 GLN 16 20.08 +/- 3.59 0.001% * 0.0616% (0.33 0.02 0.02) = 0.000% HA TRP 51 - HN THR 38 20.41 +/- 2.09 0.000% * 0.1371% (0.73 0.02 0.02) = 0.000% HA MET 1 - HE22 GLN 16 25.35 +/- 5.37 0.000% * 0.0757% (0.40 0.02 0.02) = 0.000% HA THR 38 - HE22 GLN 16 20.93 +/- 3.24 0.000% * 0.1170% (0.62 0.02 0.02) = 0.000% HA ALA 37 - HE22 GLN 16 22.30 +/- 3.44 0.000% * 0.1107% (0.59 0.02 0.02) = 0.000% HA SER 88 - HE22 GLN 16 20.50 +/- 2.64 0.000% * 0.0439% (0.23 0.02 0.02) = 0.000% HA LYS+ 60 - HE21 GLN 16 17.75 +/- 1.79 0.001% * 0.0265% (0.14 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN THR 38 33.10 +/- 8.52 0.000% * 0.1786% (0.94 0.02 0.02) = 0.000% HA VAL 73 - HN THR 38 24.13 +/- 3.13 0.000% * 0.1886% (1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 38 21.41 +/- 2.10 0.000% * 0.0649% (0.34 0.02 0.02) = 0.000% HA HIS+ 3 - HE22 GLN 16 22.34 +/- 2.70 0.000% * 0.0481% (0.25 0.02 0.02) = 0.000% HA2 GLY 26 - HE21 GLN 16 20.47 +/- 3.29 0.000% * 0.0234% (0.12 0.02 0.02) = 0.000% HA1 GLY 26 - HE21 GLN 16 20.52 +/- 3.71 0.001% * 0.0142% (0.08 0.02 0.02) = 0.000% HB3 HIS+ 4 - HE21 GLN 16 21.52 +/- 3.49 0.000% * 0.0255% (0.14 0.02 0.02) = 0.000% HA ALA 37 - HE21 GLN 16 22.39 +/- 3.61 0.000% * 0.0255% (0.14 0.02 0.02) = 0.000% HA THR 38 - HE21 GLN 16 21.01 +/- 3.03 0.000% * 0.0270% (0.14 0.02 0.02) = 0.000% HA MET 1 - HE21 GLN 16 25.65 +/- 5.66 0.000% * 0.0175% (0.09 0.02 0.02) = 0.000% HA SER 88 - HE21 GLN 16 20.42 +/- 2.26 0.000% * 0.0101% (0.05 0.02 0.02) = 0.000% HA SER 88 - HN THR 38 32.38 +/- 5.61 0.000% * 0.0708% (0.37 0.02 0.02) = 0.000% HA LYS+ 117 - HE22 GLN 16 35.07 +/- 7.00 0.000% * 0.0894% (0.47 0.02 0.02) = 0.000% HA HIS+ 3 - HE21 GLN 16 22.75 +/- 2.87 0.000% * 0.0111% (0.06 0.02 0.02) = 0.000% HA LYS+ 117 - HE21 GLN 16 35.17 +/- 7.32 0.000% * 0.0206% (0.11 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 866 (8.57, 7.87, 116.41 ppm): 12 chemical-shift based assignments, quality = 0.861, support = 2.94, residual support = 8.18: * T HN THR 39 - HN THR 38 4.53 +/- 0.10 89.727% * 86.7025% (0.87 10.00 2.96 8.23) = 99.338% kept HN VAL 73 - HE22 GLN 16 8.58 +/- 1.57 4.196% * 12.3291% (0.60 1.00 4.12 3.84) = 0.661% HN VAL 73 - HE21 GLN 16 8.52 +/- 1.48 4.026% * 0.0138% (0.14 1.00 0.02 3.84) = 0.001% HN LYS+ 20 - HE22 GLN 16 10.07 +/- 1.08 0.952% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% T HN THR 39 - HE22 GLN 16 20.51 +/- 3.04 0.017% * 0.5374% (0.54 10.00 0.02 0.02) = 0.000% HN VAL 80 - HE22 GLN 16 14.85 +/- 1.61 0.092% * 0.0537% (0.54 1.00 0.02 0.02) = 0.000% HN LYS+ 20 - HE21 GLN 16 10.54 +/- 1.27 0.824% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% T HN THR 39 - HE21 GLN 16 20.55 +/- 2.81 0.016% * 0.1240% (0.12 10.00 0.02 0.02) = 0.000% HN LYS+ 20 - HN THR 38 17.21 +/- 2.31 0.051% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HN VAL 80 - HE21 GLN 16 14.74 +/- 1.35 0.093% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% HN VAL 73 - HN THR 38 25.22 +/- 3.90 0.005% * 0.0965% (0.96 1.00 0.02 0.02) = 0.000% HN VAL 80 - HN THR 38 32.31 +/- 4.18 0.001% * 0.0867% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.83 A violated in 0 structures by 0.00 A, kept. Peak 867 (2.25, 7.87, 116.41 ppm): 27 chemical-shift based assignments, quality = 0.219, support = 7.2, residual support = 698.6: HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 24.628% * 56.4321% (0.32 6.79 708.91) = 56.684% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 59.154% * 16.2548% (0.07 8.48 708.91) = 39.217% kept HB3 PRO 52 - HE22 GLN 16 6.52 +/- 1.87 9.272% * 6.9965% (0.23 1.17 708.91) = 2.646% kept HG3 GLU- 75 - HE22 GLN 16 9.79 +/- 2.27 1.503% * 12.4200% (0.38 1.29 0.19) = 0.761% HB3 PRO 52 - HE21 GLN 16 6.08 +/- 1.64 4.395% * 3.8423% (0.05 2.80 708.91) = 0.689% HG3 GLU- 75 - HE21 GLN 16 9.63 +/- 2.09 0.694% * 0.0444% (0.09 0.02 0.19) = 0.001% HG3 GLU- 10 - HE22 GLN 16 13.70 +/- 2.10 0.054% * 0.2752% (0.54 0.02 0.02) = 0.001% HG2 GLU- 56 - HE22 GLN 16 13.45 +/- 2.66 0.047% * 0.2846% (0.56 0.02 0.02) = 0.001% HB VAL 80 - HE22 GLN 16 14.36 +/- 2.15 0.033% * 0.3110% (0.61 0.02 0.02) = 0.000% HG2 GLU- 56 - HE21 GLN 16 13.04 +/- 2.53 0.049% * 0.0657% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.022% * 0.1308% (0.26 0.02 0.02) = 0.000% HB VAL 80 - HE21 GLN 16 14.23 +/- 1.98 0.036% * 0.0718% (0.14 0.02 0.02) = 0.000% HG3 GLU- 10 - HE21 GLN 16 14.32 +/- 2.28 0.039% * 0.0635% (0.12 0.02 0.02) = 0.000% HG2 GLU- 56 - HN THR 38 23.26 +/- 3.46 0.003% * 0.4591% (0.90 0.02 0.02) = 0.000% HG3 GLU- 10 - HN THR 38 27.96 +/- 6.50 0.002% * 0.4441% (0.87 0.02 0.02) = 0.000% HG3 GLU- 107 - HE22 GLN 16 16.47 +/- 2.29 0.017% * 0.0490% (0.10 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.027% * 0.0302% (0.06 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 38 21.41 +/- 2.10 0.002% * 0.2682% (0.52 0.02 0.02) = 0.000% HB3 PRO 52 - HN THR 38 21.87 +/- 2.87 0.003% * 0.1921% (0.37 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 38 21.45 +/- 3.01 0.003% * 0.2111% (0.41 0.02 0.02) = 0.000% HB VAL 80 - HN THR 38 31.53 +/- 4.35 0.000% * 0.5018% (0.98 0.02 0.02) = 0.000% HG3 GLU- 107 - HE21 GLN 16 16.39 +/- 2.38 0.015% * 0.0113% (0.02 0.02 0.02) = 0.000% HG3 MET 118 - HN THR 38 46.55 +/-14.81 0.001% * 0.1423% (0.28 0.02 0.02) = 0.000% HG3 GLU- 75 - HN THR 38 27.46 +/- 3.88 0.000% * 0.3105% (0.61 0.02 0.02) = 0.000% HG3 GLU- 107 - HN THR 38 31.32 +/- 6.52 0.000% * 0.0790% (0.15 0.02 0.02) = 0.000% HG3 MET 118 - HE22 GLN 16 37.09 +/- 8.33 0.000% * 0.0882% (0.17 0.02 0.02) = 0.000% HG3 MET 118 - HE21 GLN 16 37.10 +/- 8.76 0.000% * 0.0204% (0.04 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.00 A, kept. Peak 868 (7.78, 7.79, 116.60 ppm): 3 diagonal assignments: * HN VAL 87 - HN VAL 87 (0.96) kept HE22 GLN 16 - HE22 GLN 16 (0.11) kept HE21 GLN 16 - HE21 GLN 16 (0.08) kept Peak 869 (0.90, 7.79, 116.60 ppm): 51 chemical-shift based assignments, quality = 0.897, support = 5.47, residual support = 15.3: * QG2 VAL 87 - HN VAL 87 2.59 +/- 0.43 76.216% * 59.1357% (0.92 5.49 13.08) = 96.826% kept HG LEU 74 - HE22 GLN 16 4.58 +/- 0.71 4.660% * 15.1212% (0.18 7.39 101.50) = 1.514% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 7.902% * 6.4784% (0.14 3.99 101.50) = 1.100% kept HG13 ILE 68 - HE22 GLN 16 6.92 +/- 1.89 1.374% * 7.5700% (0.28 2.29 1.02) = 0.223% HG13 ILE 68 - HE21 GLN 16 6.70 +/- 1.86 2.268% * 2.6720% (0.22 1.02 1.02) = 0.130% QG2 VAL 73 - HE21 GLN 16 6.24 +/- 1.42 2.990% * 1.6473% (0.09 1.65 3.84) = 0.106% QG2 VAL 73 - HE22 GLN 16 6.27 +/- 1.47 1.162% * 3.7601% (0.11 2.99 3.84) = 0.094% QG2 VAL 105 - HN VAL 87 18.44 +/- 5.02 0.644% * 0.2314% (0.99 0.02 0.02) = 0.003% QG2 VAL 105 - HE21 GLN 16 11.15 +/- 2.74 0.939% * 0.0580% (0.25 0.02 0.02) = 0.001% QG1 VAL 80 - HN VAL 87 10.69 +/- 1.92 0.147% * 0.2025% (0.87 0.02 0.02) = 0.001% QG2 VAL 105 - HE22 GLN 16 11.21 +/- 2.47 0.208% * 0.0732% (0.31 0.02 0.02) = 0.000% QG1 VAL 47 - HE21 GLN 16 10.77 +/- 3.11 0.214% * 0.0574% (0.25 0.02 0.02) = 0.000% QG1 VAL 47 - HE22 GLN 16 10.97 +/- 3.27 0.155% * 0.0724% (0.31 0.02 0.02) = 0.000% QG2 VAL 99 - HE22 GLN 16 7.61 +/- 1.66 0.448% * 0.0228% (0.10 0.02 2.84) = 0.000% HG2 LYS+ 78 - HN VAL 87 14.06 +/- 4.42 0.029% * 0.2094% (0.90 0.02 0.02) = 0.000% QG2 VAL 99 - HE21 GLN 16 7.66 +/- 1.52 0.293% * 0.0181% (0.08 0.02 2.84) = 0.000% QD1 LEU 67 - HE22 GLN 16 10.28 +/- 1.73 0.067% * 0.0698% (0.30 0.02 0.02) = 0.000% QD1 LEU 67 - HE21 GLN 16 9.98 +/- 1.66 0.070% * 0.0554% (0.24 0.02 0.02) = 0.000% QD1 ILE 100 - HE22 GLN 16 10.10 +/- 1.88 0.044% * 0.0413% (0.18 0.02 0.02) = 0.000% QG2 VAL 47 - HE22 GLN 16 11.45 +/- 2.68 0.040% * 0.0388% (0.17 0.02 0.02) = 0.000% QG2 VAL 47 - HE21 GLN 16 11.21 +/- 2.49 0.042% * 0.0308% (0.13 0.02 0.02) = 0.000% QD1 ILE 100 - HE21 GLN 16 10.12 +/- 1.86 0.033% * 0.0327% (0.14 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 87 14.32 +/- 2.73 0.012% * 0.0796% (0.34 0.02 0.02) = 0.000% QG1 VAL 80 - HE22 GLN 16 12.54 +/- 2.09 0.011% * 0.0640% (0.27 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 87 18.89 +/- 3.31 0.003% * 0.2094% (0.90 0.02 0.02) = 0.000% QG1 VAL 80 - HE21 GLN 16 12.46 +/- 2.01 0.011% * 0.0508% (0.22 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 87 18.48 +/- 2.93 0.001% * 0.2208% (0.94 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE22 GLN 16 15.63 +/- 3.01 0.003% * 0.0662% (0.28 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 87 17.83 +/- 1.80 0.001% * 0.1295% (0.55 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE21 GLN 16 15.56 +/- 2.73 0.003% * 0.0525% (0.22 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 87 21.90 +/- 4.46 0.001% * 0.2288% (0.98 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 87 21.75 +/- 4.72 0.001% * 0.1228% (0.53 0.02 0.02) = 0.000% QG1 VAL 40 - HE22 GLN 16 17.50 +/- 3.26 0.002% * 0.0359% (0.15 0.02 0.02) = 0.000% QG2 VAL 87 - HE22 GLN 16 18.83 +/- 2.44 0.001% * 0.0682% (0.29 0.02 0.02) = 0.000% QD1 ILE 100 - HN VAL 87 22.17 +/- 3.15 0.001% * 0.1305% (0.56 0.02 0.02) = 0.000% QG1 VAL 40 - HE21 GLN 16 17.48 +/- 3.07 0.002% * 0.0285% (0.12 0.02 0.02) = 0.000% QG2 VAL 87 - HE21 GLN 16 18.80 +/- 2.06 0.001% * 0.0541% (0.23 0.02 0.02) = 0.000% QG2 VAL 99 - HN VAL 87 20.45 +/- 2.77 0.001% * 0.0720% (0.31 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 87 27.12 +/- 5.11 0.000% * 0.1136% (0.49 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 87 48.14 +/-13.48 0.000% * 0.1228% (0.53 0.02 0.02) = 0.000% QG1 VAL 122 - HN VAL 87 43.39 +/-11.57 0.000% * 0.1695% (0.73 0.02 0.02) = 0.000% QG2 VAL 122 - HN VAL 87 43.26 +/-12.04 0.000% * 0.0582% (0.25 0.02 0.02) = 0.000% QG1 VAL 122 - HE22 GLN 16 39.53 +/- 8.83 0.000% * 0.0536% (0.23 0.02 0.02) = 0.000% QG1 VAL 122 - HE21 GLN 16 39.57 +/- 9.08 0.000% * 0.0425% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN VAL 87 48.43 +/-12.68 0.000% * 0.0796% (0.34 0.02 0.02) = 0.000% QG2 VAL 125 - HE22 GLN 16 44.56 +/-10.72 0.000% * 0.0388% (0.17 0.02 0.02) = 0.000% QG2 VAL 122 - HE22 GLN 16 39.35 +/- 8.93 0.000% * 0.0184% (0.08 0.02 0.02) = 0.000% QG2 VAL 125 - HE21 GLN 16 44.59 +/-10.93 0.000% * 0.0308% (0.13 0.02 0.02) = 0.000% QG2 VAL 122 - HE21 GLN 16 39.38 +/- 9.22 0.000% * 0.0146% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE22 GLN 16 43.11 +/-10.20 0.000% * 0.0252% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 120 - HE21 GLN 16 43.18 +/-10.54 0.000% * 0.0200% (0.09 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 870 (4.46, 7.79, 116.60 ppm): 33 chemical-shift based assignments, quality = 0.858, support = 4.31, residual support = 114.3: * O HA PRO 86 - HN VAL 87 3.34 +/- 0.40 45.093% * 57.7320% (1.00 3.72 14.06) = 84.768% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 34.031% * 9.5527% (0.07 8.48 708.91) = 10.585% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 12.259% * 9.6451% (0.09 6.79 708.91) = 3.850% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 1.479% * 12.2779% (0.20 3.98 3.84) = 0.591% HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.781% * 7.4255% (0.16 3.04 3.84) = 0.189% HA ILE 101 - HE21 GLN 16 7.66 +/- 2.05 2.043% * 0.0764% (0.25 0.02 9.27) = 0.005% HA ILE 101 - HE22 GLN 16 7.70 +/- 1.88 0.916% * 0.0963% (0.31 0.02 9.27) = 0.003% HA GLU- 50 - HE22 GLN 16 7.65 +/- 2.13 1.021% * 0.0852% (0.27 0.02 0.02) = 0.003% HA GLU- 50 - HE21 GLN 16 7.72 +/- 1.66 0.660% * 0.0676% (0.22 0.02 0.02) = 0.001% HA ILE 100 - HE22 GLN 16 8.93 +/- 2.19 0.454% * 0.0974% (0.31 0.02 0.02) = 0.001% HA ILE 100 - HE21 GLN 16 8.91 +/- 2.14 0.284% * 0.0773% (0.25 0.02 0.02) = 0.001% HA ALA 103 - HE22 GLN 16 9.57 +/- 2.15 0.172% * 0.0963% (0.31 0.02 0.35) = 0.001% HA ALA 103 - HE21 GLN 16 9.38 +/- 2.17 0.198% * 0.0764% (0.25 0.02 0.35) = 0.000% HA VAL 99 - HE22 GLN 16 9.43 +/- 1.95 0.204% * 0.0713% (0.23 0.02 2.84) = 0.000% HA VAL 99 - HE21 GLN 16 9.44 +/- 1.96 0.163% * 0.0566% (0.18 0.02 2.84) = 0.000% HA LYS+ 32 - HE22 GLN 16 15.42 +/- 3.14 0.024% * 0.0974% (0.31 0.02 0.02) = 0.000% HA ASN 76 - HE21 GLN 16 10.93 +/- 1.63 0.102% * 0.0217% (0.07 0.02 0.02) = 0.000% HA ASN 76 - HE22 GLN 16 11.12 +/- 1.56 0.063% * 0.0273% (0.09 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 87 15.15 +/- 2.37 0.019% * 0.0864% (0.28 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 87 16.80 +/- 2.75 0.007% * 0.1950% (0.63 0.02 0.02) = 0.000% HA LYS+ 32 - HE21 GLN 16 15.77 +/- 2.96 0.017% * 0.0773% (0.25 0.02 0.02) = 0.000% HA GLU- 50 - HN VAL 87 21.65 +/- 3.99 0.002% * 0.2695% (0.87 0.02 0.02) = 0.000% HA ALA 103 - HN VAL 87 22.89 +/- 3.46 0.001% * 0.3045% (0.98 0.02 0.02) = 0.000% HA LYS+ 32 - HN VAL 87 29.21 +/- 6.36 0.001% * 0.3079% (0.99 0.02 0.02) = 0.000% HA PRO 86 - HE22 GLN 16 19.99 +/- 2.53 0.002% * 0.0983% (0.32 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 87 19.41 +/- 1.92 0.002% * 0.0898% (0.29 0.02 0.02) = 0.000% HA ILE 101 - HN VAL 87 23.89 +/- 2.95 0.001% * 0.3045% (0.98 0.02 0.02) = 0.000% HA PRO 86 - HE21 GLN 16 19.99 +/- 2.14 0.002% * 0.0779% (0.25 0.02 0.02) = 0.000% HA ILE 100 - HN VAL 87 24.11 +/- 2.85 0.000% * 0.3079% (0.99 0.02 0.02) = 0.000% HA VAL 99 - HN VAL 87 24.70 +/- 3.02 0.000% * 0.2256% (0.73 0.02 0.02) = 0.000% HA CYS 123 - HN VAL 87 53.25 +/-14.34 0.000% * 0.0479% (0.15 0.02 0.02) = 0.000% HA CYS 123 - HE22 GLN 16 48.51 +/-10.39 0.000% * 0.0152% (0.05 0.02 0.02) = 0.000% HA CYS 123 - HE21 GLN 16 48.57 +/-10.67 0.000% * 0.0120% (0.04 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 871 (4.15, 7.79, 116.60 ppm): 21 chemical-shift based assignments, quality = 0.596, support = 5.09, residual support = 336.3: HB2 SER 88 - HN VAL 87 4.03 +/- 0.50 31.470% * 54.4414% (0.98 2.69 27.94) = 54.710% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 46.765% * 21.7092% (0.12 8.48 708.91) = 32.419% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 18.383% * 21.9192% (0.16 6.79 708.91) = 12.867% kept HA ARG+ 53 - HE21 GLN 16 6.87 +/- 1.12 1.857% * 0.0230% (0.06 0.02 0.02) = 0.001% HA2 GLY 71 - HN VAL 87 18.71 +/- 5.75 0.110% * 0.3445% (0.83 0.02 0.02) = 0.001% HA ARG+ 53 - HE22 GLN 16 7.43 +/- 1.08 1.095% * 0.0290% (0.07 0.02 0.02) = 0.001% HA2 GLY 71 - HE22 GLN 16 12.03 +/- 1.66 0.046% * 0.1090% (0.26 0.02 0.02) = 0.000% HA2 GLY 71 - HE21 GLN 16 12.04 +/- 1.60 0.055% * 0.0864% (0.21 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.065% * 0.0472% (0.11 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.047% * 0.0595% (0.14 0.02 0.02) = 0.000% HD2 PRO 59 - HE22 GLN 16 14.94 +/- 1.45 0.011% * 0.0844% (0.20 0.02 0.02) = 0.000% HD2 PRO 59 - HE21 GLN 16 14.52 +/- 1.45 0.012% * 0.0669% (0.16 0.02 0.02) = 0.000% HB THR 106 - HE21 GLN 16 13.79 +/- 2.62 0.038% * 0.0160% (0.04 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 87 19.41 +/- 1.92 0.003% * 0.2042% (0.49 0.02 0.02) = 0.000% HB THR 106 - HE22 GLN 16 13.95 +/- 2.28 0.028% * 0.0201% (0.05 0.02 0.02) = 0.000% HB2 SER 88 - HE22 GLN 16 20.62 +/- 2.92 0.003% * 0.1279% (0.31 0.02 0.02) = 0.000% HB THR 106 - HN VAL 87 23.00 +/- 6.00 0.006% * 0.0636% (0.15 0.02 0.02) = 0.000% HB2 SER 88 - HE21 GLN 16 20.53 +/- 2.40 0.002% * 0.1014% (0.25 0.02 0.02) = 0.000% HA ARG+ 53 - HN VAL 87 20.92 +/- 3.16 0.002% * 0.0918% (0.22 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 87 25.69 +/- 4.13 0.001% * 0.2668% (0.65 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 87 27.07 +/- 5.42 0.001% * 0.1882% (0.46 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 872 (2.11, 7.79, 116.60 ppm): 39 chemical-shift based assignments, quality = 0.603, support = 4.67, residual support = 228.5: * O HB VAL 87 - HN VAL 87 3.56 +/- 0.32 40.351% * 52.6529% (0.83 3.21 13.08) = 68.107% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 39.678% * 17.6697% (0.11 8.48 708.91) = 22.475% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 14.858% * 17.8407% (0.13 6.79 708.91) = 8.497% kept HB3 GLU- 75 - HE22 GLN 16 8.39 +/- 2.41 3.655% * 7.8359% (0.31 1.29 0.19) = 0.918% HB3 GLU- 75 - HE21 GLN 16 8.29 +/- 2.10 0.967% * 0.0963% (0.25 0.02 0.19) = 0.003% HG3 GLU- 56 - HE22 GLN 16 13.84 +/- 2.52 0.032% * 0.1198% (0.30 0.02 0.02) = 0.000% HG3 GLU- 56 - HE21 GLN 16 13.43 +/- 2.48 0.040% * 0.0950% (0.24 0.02 0.02) = 0.000% HB VAL 47 - HE22 GLN 16 13.17 +/- 3.24 0.176% * 0.0191% (0.05 0.02 0.02) = 0.000% HB VAL 47 - HE21 GLN 16 12.87 +/- 3.05 0.124% * 0.0152% (0.04 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 87 17.50 +/- 2.72 0.004% * 0.3839% (0.98 0.02 0.02) = 0.000% HG3 GLU- 56 - HN VAL 87 24.00 +/- 6.11 0.003% * 0.3787% (0.96 0.02 0.02) = 0.000% HB3 LEU 43 - HE22 GLN 16 17.55 +/- 2.99 0.006% * 0.1216% (0.31 0.02 0.02) = 0.000% HB VAL 65 - HE21 GLN 16 15.58 +/- 1.89 0.007% * 0.0854% (0.22 0.02 0.02) = 0.000% HB VAL 65 - HE22 GLN 16 16.03 +/- 1.85 0.005% * 0.1076% (0.27 0.02 0.02) = 0.000% HB3 LEU 43 - HE21 GLN 16 17.50 +/- 2.80 0.005% * 0.0965% (0.25 0.02 0.02) = 0.000% HB2 LEU 43 - HE22 GLN 16 17.00 +/- 2.96 0.007% * 0.0604% (0.15 0.02 0.02) = 0.000% HB VAL 65 - HN VAL 87 23.45 +/- 5.14 0.001% * 0.3404% (0.87 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 87 19.41 +/- 1.92 0.002% * 0.1662% (0.42 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN VAL 87 28.16 +/- 7.85 0.002% * 0.1759% (0.45 0.02 0.02) = 0.000% HB2 LEU 43 - HE21 GLN 16 16.96 +/- 2.75 0.006% * 0.0479% (0.12 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.012% * 0.0242% (0.06 0.02 0.02) = 0.000% HB2 ASP- 28 - HE22 GLN 16 14.75 +/- 2.32 0.014% * 0.0191% (0.05 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.013% * 0.0192% (0.05 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 87 27.06 +/- 6.99 0.003% * 0.0605% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 110 - HE22 GLN 16 20.33 +/- 4.10 0.003% * 0.0556% (0.14 0.02 0.02) = 0.000% HB2 ASP- 28 - HE21 GLN 16 15.27 +/- 2.20 0.010% * 0.0152% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 110 - HE21 GLN 16 20.43 +/- 4.49 0.003% * 0.0441% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 110 - HE22 GLN 16 21.61 +/- 5.09 0.003% * 0.0466% (0.12 0.02 0.02) = 0.000% HB VAL 87 - HE22 GLN 16 22.38 +/- 3.21 0.001% * 0.1037% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 110 - HE21 GLN 16 21.72 +/- 5.41 0.003% * 0.0369% (0.09 0.02 0.02) = 0.000% HB3 LEU 43 - HN VAL 87 29.92 +/- 4.93 0.000% * 0.3846% (0.98 0.02 0.02) = 0.000% HB VAL 87 - HE21 GLN 16 22.38 +/- 2.79 0.001% * 0.0822% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN VAL 87 29.55 +/- 7.59 0.000% * 0.1473% (0.37 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 87 24.97 +/- 3.94 0.001% * 0.0765% (0.19 0.02 0.02) = 0.000% HB2 LEU 43 - HN VAL 87 29.33 +/- 4.78 0.000% * 0.1910% (0.49 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 87 25.91 +/- 5.36 0.001% * 0.0605% (0.15 0.02 0.02) = 0.000% HB VAL 125 - HN VAL 87 57.51 +/-15.49 0.000% * 0.2064% (0.53 0.02 0.02) = 0.000% HB VAL 125 - HE22 GLN 16 53.15 +/-12.12 0.000% * 0.0653% (0.17 0.02 0.02) = 0.000% HB VAL 125 - HE21 GLN 16 53.18 +/-12.35 0.000% * 0.0518% (0.13 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 873 (3.85, 7.79, 116.60 ppm): 30 chemical-shift based assignments, quality = 0.541, support = 4.6, residual support = 180.3: * O HA VAL 87 - HN VAL 87 2.78 +/- 0.19 51.811% * 15.1313% (0.57 3.24 13.08) = 53.674% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 23.095% * 12.5173% (0.18 8.48 708.91) = 19.793% kept HD3 PRO 86 - HN VAL 87 4.09 +/- 0.63 6.794% * 35.6860% (0.98 4.42 14.06) = 16.600% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 4.820% * 12.6384% (0.23 6.79 708.91) = 4.170% kept HB3 SER 88 - HN VAL 87 4.75 +/- 0.61 3.095% * 18.7972% (0.65 3.53 27.94) = 3.983% kept HB2 SER 85 - HN VAL 87 4.40 +/- 1.13 8.983% * 2.7732% (0.25 1.35 0.23) = 1.706% kept HA VAL 13 - HE22 GLN 16 6.18 +/- 0.93 0.684% * 1.5710% (0.17 1.15 1.90) = 0.074% HA VAL 13 - HE21 GLN 16 6.92 +/- 1.20 0.409% * 0.0217% (0.13 0.02 1.90) = 0.001% HA ILE 48 - HE21 GLN 16 10.22 +/- 2.31 0.164% * 0.0211% (0.13 0.02 0.02) = 0.000% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.051% * 0.0266% (0.16 0.02 0.02) = 0.000% HA2 GLY 92 - HN VAL 87 12.65 +/- 1.89 0.010% * 0.0618% (0.37 0.02 0.02) = 0.000% HA2 GLY 92 - HE22 GLN 16 11.94 +/- 2.16 0.021% * 0.0196% (0.12 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.015% * 0.0232% (0.14 0.02 0.02) = 0.000% HA LYS+ 44 - HE22 GLN 16 14.60 +/- 3.41 0.011% * 0.0293% (0.18 0.02 0.02) = 0.000% HA2 GLY 92 - HE21 GLN 16 11.81 +/- 1.89 0.019% * 0.0155% (0.09 0.02 0.02) = 0.000% HA VAL 13 - HN VAL 87 21.61 +/- 4.79 0.003% * 0.0867% (0.53 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 87 19.41 +/- 1.92 0.001% * 0.1177% (0.71 0.02 0.02) = 0.000% HD3 PRO 86 - HE22 GLN 16 18.61 +/- 2.47 0.001% * 0.0511% (0.31 0.02 0.02) = 0.000% HB2 SER 85 - HE22 GLN 16 17.19 +/- 3.06 0.004% * 0.0130% (0.08 0.02 0.02) = 0.000% HB3 SER 88 - HE22 GLN 16 20.15 +/- 3.04 0.001% * 0.0337% (0.20 0.02 0.02) = 0.000% HD3 PRO 86 - HE21 GLN 16 18.55 +/- 2.05 0.001% * 0.0405% (0.25 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 87 23.58 +/- 4.71 0.000% * 0.0840% (0.51 0.02 0.02) = 0.000% HB2 SER 85 - HE21 GLN 16 17.13 +/- 2.63 0.003% * 0.0103% (0.06 0.02 0.02) = 0.000% HA VAL 87 - HE22 GLN 16 20.59 +/- 3.23 0.001% * 0.0295% (0.18 0.02 0.02) = 0.000% HB3 SER 88 - HE21 GLN 16 20.04 +/- 2.61 0.001% * 0.0267% (0.16 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 87 27.07 +/- 5.42 0.000% * 0.0926% (0.56 0.02 0.02) = 0.000% HA VAL 87 - HE21 GLN 16 20.58 +/- 2.83 0.001% * 0.0234% (0.14 0.02 0.02) = 0.000% HD3 PRO 116 - HE22 GLN 16 31.31 +/- 6.36 0.000% * 0.0116% (0.07 0.02 0.02) = 0.000% HD3 PRO 116 - HN VAL 87 38.31 +/- 8.99 0.000% * 0.0367% (0.22 0.02 0.02) = 0.000% HD3 PRO 116 - HE21 GLN 16 31.41 +/- 6.77 0.000% * 0.0092% (0.06 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 874 (8.12, 7.79, 116.60 ppm): 1 diagonal assignment: HE22 GLN 16 - HE22 GLN 16 (0.08) kept Reference assignment not found: HN SER 88 - HN VAL 87 Peak 875 (2.32, 7.79, 116.60 ppm): 27 chemical-shift based assignments, quality = 0.312, support = 5.54, residual support = 322.9: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 27.022% * 19.8173% (0.15 8.48 708.91) = 33.123% kept O HB2 PRO 86 - HN VAL 87 2.94 +/- 0.62 55.510% * 9.3788% (0.17 3.33 14.06) = 32.202% kept O HB3 PRO 86 - HN VAL 87 3.96 +/- 0.35 7.707% * 48.9653% (0.80 3.80 14.06) = 23.343% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 9.155% * 20.0090% (0.18 6.79 708.91) = 11.330% kept HG3 GLU- 50 - HE22 GLN 16 8.81 +/- 2.21 0.287% * 0.0314% (0.10 0.02 0.02) = 0.001% HG3 GLU- 50 - HE21 GLN 16 8.69 +/- 2.00 0.247% * 0.0249% (0.08 0.02 0.02) = 0.000% HB2 TYR 83 - HN VAL 87 11.46 +/- 1.01 0.018% * 0.3044% (0.94 0.02 0.02) = 0.000% HB2 TYR 83 - HE22 GLN 16 12.82 +/- 2.35 0.019% * 0.0963% (0.30 0.02 0.02) = 0.000% HB2 TYR 83 - HE21 GLN 16 12.82 +/- 2.13 0.015% * 0.0764% (0.24 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.006% * 0.0569% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.007% * 0.0451% (0.14 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 87 19.41 +/- 1.92 0.001% * 0.1864% (0.58 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 87 22.34 +/- 5.08 0.001% * 0.0993% (0.31 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 87 24.97 +/- 3.94 0.000% * 0.1798% (0.56 0.02 0.02) = 0.000% HB3 PRO 86 - HE22 GLN 16 20.85 +/- 2.75 0.001% * 0.0815% (0.25 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN VAL 87 31.87 +/- 8.16 0.000% * 0.1693% (0.53 0.02 0.02) = 0.000% HB2 HIS+ 3 - HE22 GLN 16 22.65 +/- 3.49 0.001% * 0.0536% (0.17 0.02 0.02) = 0.000% HG3 GLU- 64 - HN VAL 87 26.69 +/- 5.78 0.000% * 0.1323% (0.41 0.02 0.02) = 0.000% HB3 PRO 86 - HE21 GLN 16 20.83 +/- 2.41 0.000% * 0.0647% (0.20 0.02 0.02) = 0.000% HG3 GLU- 64 - HE22 GLN 16 19.18 +/- 1.82 0.001% * 0.0418% (0.13 0.02 0.02) = 0.000% HG3 GLU- 64 - HE21 GLN 16 18.71 +/- 2.08 0.001% * 0.0332% (0.10 0.02 0.02) = 0.000% HB2 HIS+ 3 - HE21 GLN 16 23.08 +/- 3.70 0.001% * 0.0425% (0.13 0.02 0.02) = 0.000% HB2 PRO 86 - HE22 GLN 16 21.43 +/- 2.90 0.000% * 0.0178% (0.06 0.02 0.02) = 0.000% HB2 PRO 86 - HE21 GLN 16 21.40 +/- 2.55 0.000% * 0.0141% (0.04 0.02 0.02) = 0.000% HB2 CYS 121 - HN VAL 87 49.34 +/-13.20 0.000% * 0.0497% (0.15 0.02 0.02) = 0.000% HB2 CYS 121 - HE22 GLN 16 44.08 +/- 9.28 0.000% * 0.0157% (0.05 0.02 0.02) = 0.000% HB2 CYS 121 - HE21 GLN 16 44.17 +/- 9.55 0.000% * 0.0125% (0.04 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 876 (7.31, 7.66, 116.50 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.44) kept Reference assignment not found: HN ARG+ 84 - HN TYR 83 Peak 877 (7.66, 7.66, 116.50 ppm): 2 diagonal assignments: * HN TYR 83 - HN TYR 83 (0.92) kept HE21 GLN 16 - HE21 GLN 16 (0.28) kept Peak 878 (2.32, 7.66, 116.50 ppm): 16 chemical-shift based assignments, quality = 0.584, support = 4.99, residual support = 306.5: O HB2 TYR 83 - HN TYR 83 3.24 +/- 0.54 61.267% * 46.4117% (0.80 2.60 30.08) = 59.277% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 38.120% * 51.2450% (0.27 8.48 708.91) = 40.722% kept HB3 PRO 86 - HN TYR 83 10.50 +/- 1.27 0.077% * 0.4215% (0.94 0.02 0.02) = 0.001% HG3 GLU- 50 - HE21 GLN 16 8.69 +/- 2.00 0.401% * 0.0368% (0.08 0.02 0.02) = 0.000% HB2 TYR 83 - HE21 GLN 16 12.82 +/- 2.13 0.046% * 0.1683% (0.38 0.02 0.02) = 0.000% HB2 PRO 86 - HN TYR 83 11.71 +/- 1.13 0.036% * 0.1375% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HN TYR 83 13.81 +/- 1.76 0.016% * 0.2564% (0.57 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.014% * 0.1153% (0.26 0.02 0.02) = 0.000% HG3 GLU- 50 - HN TYR 83 17.85 +/- 4.77 0.014% * 0.0780% (0.17 0.02 0.02) = 0.000% HB3 PRO 86 - HE21 GLN 16 20.83 +/- 2.41 0.002% * 0.1988% (0.45 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN TYR 83 28.45 +/- 7.61 0.002% * 0.1520% (0.34 0.02 0.02) = 0.000% HA1 GLY 58 - HN TYR 83 20.65 +/- 3.24 0.001% * 0.2444% (0.55 0.02 0.02) = 0.000% HG3 GLU- 64 - HE21 GLN 16 18.71 +/- 2.08 0.002% * 0.1275% (0.29 0.02 0.02) = 0.000% HG3 GLU- 64 - HN TYR 83 24.89 +/- 3.95 0.000% * 0.2703% (0.61 0.02 0.02) = 0.000% HB2 PRO 86 - HE21 GLN 16 21.40 +/- 2.55 0.002% * 0.0649% (0.15 0.02 0.02) = 0.000% HB2 HIS+ 3 - HE21 GLN 16 23.08 +/- 3.70 0.001% * 0.0717% (0.16 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 879 (7.05, 7.66, 116.50 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.16) kept Peak 880 (3.36, 7.66, 116.50 ppm): 4 chemical-shift based assignments, quality = 0.737, support = 5.45, residual support = 358.8: * O HB3 TYR 83 - HN TYR 83 3.22 +/- 0.52 61.438% * 39.8593% (1.00 2.60 30.08) = 51.578% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 38.511% * 59.6975% (0.46 8.48 708.91) = 48.422% kept HB3 TYR 83 - HE21 GLN 16 13.09 +/- 2.41 0.035% * 0.1445% (0.47 0.02 0.02) = 0.000% HD3 PRO 52 - HN TYR 83 13.81 +/- 1.76 0.017% * 0.2987% (0.97 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 881 (4.21, 7.66, 116.50 ppm): 32 chemical-shift based assignments, quality = 0.52, support = 4.92, residual support = 284.4: * O HA ASP- 82 - HN TYR 83 3.28 +/- 0.45 57.629% * 42.8458% (0.73 2.59 5.58) = 60.129% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 39.965% * 40.7373% (0.21 8.48 708.91) = 39.647% kept HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.890% * 10.0767% (0.15 3.04 3.84) = 0.218% HB3 HIS+ 14 - HE21 GLN 16 8.89 +/- 1.28 0.300% * 0.2105% (0.46 0.02 3.28) = 0.002% HA GLU- 54 - HE21 GLN 16 9.82 +/- 1.66 0.382% * 0.0963% (0.21 0.02 0.02) = 0.001% HA VAL 73 - HN TYR 83 10.63 +/- 1.96 0.251% * 0.1408% (0.31 0.02 0.39) = 0.001% HB3 SER 49 - HE21 GLN 16 10.43 +/- 1.57 0.103% * 0.1983% (0.43 0.02 0.02) = 0.000% HA GLU- 12 - HE21 GLN 16 10.63 +/- 1.75 0.089% * 0.2032% (0.45 0.02 0.02) = 0.000% HA SER 49 - HE21 GLN 16 10.48 +/- 1.58 0.080% * 0.1045% (0.23 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN TYR 83 17.15 +/- 4.77 0.018% * 0.4464% (0.98 0.02 0.02) = 0.000% HA ALA 11 - HE21 GLN 16 12.21 +/- 1.58 0.033% * 0.2148% (0.47 0.02 0.02) = 0.000% HA GLU- 12 - HN TYR 83 18.15 +/- 5.21 0.015% * 0.4308% (0.94 0.02 0.02) = 0.000% HA GLU- 54 - HN TYR 83 17.93 +/- 3.33 0.028% * 0.2042% (0.45 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.116% * 0.0445% (0.10 0.02 0.02) = 0.000% HA ALA 11 - HN TYR 83 19.51 +/- 5.32 0.010% * 0.4554% (1.00 0.02 0.02) = 0.000% HA GLU- 109 - HN TYR 83 19.44 +/- 5.36 0.010% * 0.4308% (0.94 0.02 0.02) = 0.000% HB3 SER 49 - HN TYR 83 19.26 +/- 4.65 0.009% * 0.4204% (0.92 0.02 0.02) = 0.000% HD3 PRO 52 - HN TYR 83 13.81 +/- 1.76 0.018% * 0.2038% (0.45 0.02 0.02) = 0.000% HA ASP- 82 - HE21 GLN 16 14.97 +/- 2.69 0.020% * 0.1559% (0.34 0.02 0.02) = 0.000% HA ALA 42 - HE21 GLN 16 17.06 +/- 2.80 0.009% * 0.1863% (0.41 0.02 0.02) = 0.000% HA LYS+ 110 - HN TYR 83 21.58 +/- 5.32 0.002% * 0.4084% (0.90 0.02 0.02) = 0.000% HA SER 49 - HN TYR 83 19.63 +/- 4.42 0.004% * 0.2217% (0.49 0.02 0.02) = 0.000% HA GLU- 109 - HE21 GLN 16 19.17 +/- 3.71 0.005% * 0.2032% (0.45 0.02 0.02) = 0.000% HA LYS+ 110 - HE21 GLN 16 21.06 +/- 4.17 0.002% * 0.1926% (0.42 0.02 0.02) = 0.000% HA HIS+ 8 - HE21 GLN 16 17.57 +/- 2.84 0.005% * 0.0733% (0.16 0.02 0.02) = 0.000% HA GLU- 64 - HE21 GLN 16 17.57 +/- 1.86 0.003% * 0.0963% (0.21 0.02 0.02) = 0.000% HA HIS+ 8 - HN TYR 83 23.99 +/- 6.14 0.001% * 0.1553% (0.34 0.02 0.02) = 0.000% HA GLU- 64 - HN TYR 83 23.41 +/- 3.62 0.001% * 0.2042% (0.45 0.02 0.02) = 0.000% HA ALA 42 - HN TYR 83 26.38 +/- 3.88 0.000% * 0.3950% (0.87 0.02 0.02) = 0.000% HA LYS+ 44 - HN TYR 83 23.42 +/- 4.21 0.001% * 0.0944% (0.21 0.02 0.02) = 0.000% HA MET 126 - HN TYR 83 55.40 +/-11.47 0.000% * 0.1014% (0.22 0.02 0.02) = 0.000% HA MET 126 - HE21 GLN 16 56.16 +/-11.41 0.000% * 0.0478% (0.10 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 882 (2.16, 7.66, 116.50 ppm): 26 chemical-shift based assignments, quality = 0.448, support = 5.29, residual support = 255.5: HB2 ASP- 82 - HN TYR 83 3.54 +/- 0.76 28.291% * 30.7345% (0.73 3.15 5.58) = 36.774% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 30.863% * 24.9324% (0.22 8.48 708.91) = 32.544% kept O HG3 GLN 16 - HE21 GLN 16 3.90 +/- 0.48 15.238% * 24.5942% (0.45 4.10 74.32) = 15.849% kept O HG2 GLN 16 - HE21 GLN 16 3.68 +/- 0.40 20.017% * 17.4879% (0.27 4.87 74.32) = 14.805% kept HG2 PRO 104 - HE21 GLN 16 8.29 +/- 2.42 3.753% * 0.1266% (0.47 0.02 0.02) = 0.020% HB3 GLU- 75 - HN TYR 83 9.44 +/- 2.47 0.379% * 0.1282% (0.48 0.02 0.02) = 0.002% HB3 LYS+ 78 - HN TYR 83 7.35 +/- 1.13 0.368% * 0.1310% (0.49 0.02 2.04) = 0.002% HB3 GLU- 75 - HE21 GLN 16 8.29 +/- 2.10 0.392% * 0.0605% (0.22 0.02 0.19) = 0.001% HB3 PRO 104 - HE21 GLN 16 9.68 +/- 2.35 0.263% * 0.0668% (0.25 0.02 0.02) = 0.001% HG2 PRO 104 - HN TYR 83 11.71 +/- 2.93 0.052% * 0.2685% (1.00 0.02 0.02) = 0.001% HG2 GLN 102 - HN TYR 83 16.69 +/- 3.77 0.039% * 0.2056% (0.76 0.02 0.02) = 0.000% HG3 GLN 102 - HN TYR 83 16.61 +/- 3.82 0.072% * 0.0748% (0.28 0.02 0.02) = 0.000% HG2 GLN 102 - HE21 GLN 16 11.26 +/- 1.90 0.045% * 0.0970% (0.36 0.02 0.02) = 0.000% HB3 PRO 104 - HN TYR 83 12.53 +/- 3.34 0.022% * 0.1416% (0.53 0.02 0.02) = 0.000% HG3 GLN 16 - HN TYR 83 15.01 +/- 2.88 0.012% * 0.2545% (0.94 0.02 0.02) = 0.000% HG3 GLN 102 - HE21 GLN 16 11.04 +/- 2.37 0.084% * 0.0353% (0.13 0.02 0.02) = 0.000% HB2 ASP- 82 - HE21 GLN 16 14.16 +/- 2.71 0.015% * 0.0921% (0.34 0.02 0.02) = 0.000% HG2 GLN 16 - HN TYR 83 14.96 +/- 2.58 0.007% * 0.1523% (0.57 0.02 0.02) = 0.000% HB VAL 47 - HE21 GLN 16 12.87 +/- 3.05 0.051% * 0.0196% (0.07 0.02 0.02) = 0.000% HD3 PRO 52 - HN TYR 83 13.81 +/- 1.76 0.008% * 0.1247% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 78 - HE21 GLN 16 14.25 +/- 2.62 0.014% * 0.0618% (0.23 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.007% * 0.0345% (0.13 0.02 0.02) = 0.000% HB2 ASP- 28 - HE21 GLN 16 15.27 +/- 2.20 0.006% * 0.0196% (0.07 0.02 0.02) = 0.000% HA1 GLY 58 - HN TYR 83 20.65 +/- 3.24 0.001% * 0.0732% (0.27 0.02 0.02) = 0.000% HB VAL 47 - HN TYR 83 21.69 +/- 4.59 0.001% * 0.0415% (0.15 0.02 0.02) = 0.000% HB2 ASP- 28 - HN TYR 83 23.07 +/- 5.24 0.000% * 0.0415% (0.15 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 883 (2.64, 7.66, 116.50 ppm): 12 chemical-shift based assignments, quality = 0.746, support = 5.01, residual support = 279.4: * HB3 ASP- 82 - HN TYR 83 3.08 +/- 0.73 64.685% * 45.4859% (0.98 2.81 5.58) = 61.069% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 35.228% * 53.2435% (0.38 8.48 708.91) = 38.931% kept HB3 ASP- 82 - HE21 GLN 16 13.82 +/- 2.49 0.022% * 0.1528% (0.46 0.02 0.02) = 0.000% HD3 PRO 52 - HN TYR 83 13.81 +/- 1.76 0.011% * 0.2664% (0.80 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.012% * 0.1559% (0.47 0.02 0.02) = 0.000% HE2 LYS+ 20 - HE21 GLN 16 12.63 +/- 2.42 0.035% * 0.0433% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HN TYR 83 20.65 +/- 3.24 0.001% * 0.3306% (1.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HN TYR 83 20.98 +/- 5.23 0.004% * 0.0919% (0.28 0.02 0.02) = 0.000% HB2 ASP- 25 - HE21 GLN 16 22.46 +/- 3.80 0.001% * 0.0389% (0.12 0.02 0.02) = 0.000% HB2 ASP- 25 - HN TYR 83 29.35 +/- 7.80 0.001% * 0.0824% (0.25 0.02 0.02) = 0.000% HE2 LYS+ 120 - HN TYR 83 44.17 +/- 9.62 0.000% * 0.0736% (0.22 0.02 0.02) = 0.000% HE2 LYS+ 120 - HE21 GLN 16 44.33 +/-10.58 0.000% * 0.0347% (0.10 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 884 (7.51, 7.66, 116.50 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.43) kept Reference assignment not found: HN ASP- 82 - HN TYR 83 Peak 885 (1.98, 8.30, 116.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 886 (5.28, 8.30, 116.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 887 (7.39, 7.40, 116.14 ppm): 2 diagonal assignments: * HN GLU- 64 - HN GLU- 64 (0.97) kept HE21 GLN 16 - HE21 GLN 16 (0.73) kept Peak 888 (2.03, 7.40, 116.14 ppm): 34 chemical-shift based assignments, quality = 0.365, support = 6.54, residual support = 528.1: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 40.067% * 65.3714% (0.27 8.48 708.91) = 74.472% kept * HG2 GLU- 64 - HN GLU- 64 3.35 +/- 0.91 51.243% * 16.6223% (0.64 0.91 0.55) = 24.219% kept HB VAL 62 - HN GLU- 64 5.50 +/- 0.91 5.531% * 8.1836% (0.60 0.48 0.02) = 1.287% kept HB3 GLU- 75 - HE21 GLN 16 8.29 +/- 2.10 1.906% * 0.2029% (0.36 0.02 0.19) = 0.011% HB3 GLU- 45 - HN GLU- 64 12.37 +/- 2.85 0.272% * 0.5567% (0.98 0.02 0.02) = 0.004% HB2 LYS+ 44 - HE21 GLN 16 15.61 +/- 3.91 0.154% * 0.4022% (0.71 0.02 0.02) = 0.002% HB2 HIS+ 14 - HE21 GLN 16 8.88 +/- 0.90 0.282% * 0.1869% (0.33 0.02 3.28) = 0.001% HB2 LYS+ 44 - HN GLU- 64 12.46 +/- 2.87 0.074% * 0.5420% (0.95 0.02 0.02) = 0.001% HB2 GLU- 45 - HN GLU- 64 12.34 +/- 2.71 0.158% * 0.1916% (0.34 0.02 0.02) = 0.001% HB VAL 105 - HE21 GLN 16 11.86 +/- 2.69 0.119% * 0.2029% (0.36 0.02 0.02) = 0.001% HB3 GLU- 45 - HE21 GLN 16 14.01 +/- 2.55 0.027% * 0.4131% (0.73 0.02 0.02) = 0.000% HB VAL 62 - HE21 GLN 16 13.25 +/- 2.49 0.036% * 0.2528% (0.45 0.02 0.02) = 0.000% HB3 GLU- 107 - HE21 GLN 16 15.54 +/- 2.66 0.019% * 0.3847% (0.68 0.02 0.02) = 0.000% HB3 GLU- 10 - HE21 GLN 16 13.69 +/- 2.81 0.039% * 0.1564% (0.28 0.02 0.02) = 0.000% HB2 GLU- 45 - HE21 GLN 16 14.55 +/- 2.64 0.027% * 0.1422% (0.25 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 64 14.43 +/- 1.00 0.014% * 0.2078% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 110 - HE21 GLN 16 20.93 +/- 4.52 0.005% * 0.3337% (0.59 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 64 24.86 +/- 5.51 0.003% * 0.5185% (0.91 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 64 19.92 +/- 3.49 0.004% * 0.2734% (0.48 0.02 0.02) = 0.000% HG2 GLU- 64 - HE21 GLN 16 18.00 +/- 1.96 0.004% * 0.2696% (0.47 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 64 21.63 +/- 4.11 0.003% * 0.2734% (0.48 0.02 0.02) = 0.000% HB3 PRO 112 - HE21 GLN 16 23.91 +/- 5.43 0.002% * 0.3481% (0.61 0.02 0.02) = 0.000% HB2 PRO 112 - HE21 GLN 16 24.89 +/- 5.62 0.002% * 0.3738% (0.66 0.02 0.02) = 0.000% HG3 PRO 86 - HE21 GLN 16 20.54 +/- 2.53 0.002% * 0.2360% (0.42 0.02 0.02) = 0.000% HG2 PRO 86 - HE21 GLN 16 20.21 +/- 2.55 0.002% * 0.1564% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 64 30.25 +/- 6.32 0.001% * 0.4497% (0.79 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 64 32.71 +/- 7.24 0.001% * 0.4691% (0.83 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 64 33.53 +/- 7.44 0.001% * 0.5037% (0.89 0.02 0.02) = 0.000% HB2 HIS+ 14 - HN GLU- 64 22.28 +/- 3.61 0.001% * 0.2518% (0.44 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 64 25.67 +/- 5.13 0.001% * 0.3180% (0.56 0.02 0.02) = 0.000% HG2 PRO 116 - HE21 GLN 16 31.49 +/- 7.15 0.001% * 0.3337% (0.59 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 64 25.85 +/- 4.96 0.001% * 0.2108% (0.37 0.02 0.02) = 0.000% HB3 GLU- 10 - HN GLU- 64 25.79 +/- 4.43 0.001% * 0.2108% (0.37 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 64 39.41 +/- 9.28 0.000% * 0.4497% (0.79 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.02 A, kept. Peak 889 (2.30, 7.40, 116.14 ppm): 12 chemical-shift based assignments, quality = 0.513, support = 7.06, residual support = 576.6: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 50.111% * 78.2118% (0.41 8.48 708.91) = 81.328% kept * HG3 GLU- 64 - HN GLU- 64 3.71 +/- 1.02 46.185% * 19.4652% (0.95 0.91 0.55) = 18.655% kept HA1 GLY 58 - HN GLU- 64 7.55 +/- 2.03 3.604% * 0.2261% (0.50 0.02 0.02) = 0.017% HD3 PRO 52 - HN GLU- 64 14.43 +/- 1.00 0.020% * 0.2487% (0.56 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.024% * 0.1678% (0.37 0.02 0.02) = 0.000% HB2 TYR 83 - HE21 GLN 16 12.82 +/- 2.13 0.045% * 0.0507% (0.11 0.02 0.02) = 0.000% HG3 GLU- 64 - HE21 GLN 16 18.71 +/- 2.08 0.004% * 0.3173% (0.71 0.02 0.02) = 0.000% HB2 PRO 86 - HE21 GLN 16 21.40 +/- 2.55 0.002% * 0.3173% (0.71 0.02 0.02) = 0.000% HB3 PRO 86 - HE21 GLN 16 20.83 +/- 2.41 0.002% * 0.2127% (0.47 0.02 0.02) = 0.000% HB2 PRO 86 - HN GLU- 64 27.10 +/- 5.21 0.001% * 0.4275% (0.95 0.02 0.02) = 0.000% HB3 PRO 86 - HN GLU- 64 27.11 +/- 5.01 0.000% * 0.2866% (0.64 0.02 0.02) = 0.000% HB2 TYR 83 - HN GLU- 64 21.68 +/- 3.36 0.001% * 0.0684% (0.15 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 890 (7.82, 7.40, 116.14 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.18) kept Reference assignment not found: HN LYS+ 63 - HN GLU- 64 Peak 891 (7.57, 7.40, 116.14 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.60) kept Reference assignment not found: HN VAL 65 - HN GLU- 64 Peak 892 (4.25, 7.40, 116.14 ppm): 36 chemical-shift based assignments, quality = 0.317, support = 7.95, residual support = 671.9: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 64.048% * 47.8904% (0.31 8.48 708.91) = 92.276% kept HA PRO 52 - HE21 GLN 16 6.44 +/- 1.51 7.385% * 11.1708% (0.28 2.22 708.91) = 2.482% kept HA VAL 65 - HN GLU- 64 5.08 +/- 0.45 15.241% * 5.4002% (0.44 0.67 2.06) = 2.476% kept HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 2.296% * 21.1791% (0.38 3.04 3.84) = 1.463% kept HA GLU- 18 - HE21 GLN 16 6.91 +/- 1.16 5.195% * 8.0922% (0.68 0.65 7.50) = 1.265% kept HA GLU- 56 - HN GLU- 64 9.68 +/- 3.00 0.942% * 0.3492% (0.95 0.02 0.02) = 0.010% HA PRO 59 - HN GLU- 64 9.09 +/- 1.88 0.986% * 0.3245% (0.89 0.02 0.02) = 0.010% HA GLU- 75 - HE21 GLN 16 8.28 +/- 1.75 1.484% * 0.2150% (0.59 0.02 0.19) = 0.010% HD3 PRO 59 - HN GLU- 64 9.00 +/- 1.68 0.664% * 0.1358% (0.37 0.02 0.02) = 0.003% HA GLU- 54 - HE21 GLN 16 9.82 +/- 1.66 0.790% * 0.1104% (0.30 0.02 0.02) = 0.003% HA GLU- 54 - HN GLU- 64 12.25 +/- 3.20 0.147% * 0.1488% (0.41 0.02 0.02) = 0.001% HA GLU- 56 - HE21 GLN 16 12.57 +/- 2.45 0.077% * 0.2592% (0.71 0.02 0.02) = 0.001% HA SER 49 - HE21 GLN 16 10.48 +/- 1.58 0.177% * 0.1008% (0.28 0.02 0.02) = 0.001% HA PRO 52 - HN GLU- 64 11.81 +/- 1.86 0.103% * 0.1358% (0.37 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 64 12.62 +/- 1.99 0.103% * 0.1358% (0.37 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 64 19.62 +/- 3.98 0.028% * 0.2898% (0.79 0.02 0.02) = 0.000% HA ALA 91 - HE21 GLN 16 13.40 +/- 2.18 0.088% * 0.0916% (0.25 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 64 17.31 +/- 5.27 0.050% * 0.1234% (0.34 0.02 0.02) = 0.000% HA LYS+ 108 - HE21 GLN 16 17.88 +/- 3.30 0.017% * 0.2479% (0.68 0.02 0.02) = 0.000% HA PRO 59 - HE21 GLN 16 16.52 +/- 2.09 0.015% * 0.2408% (0.66 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 64 14.43 +/- 1.00 0.024% * 0.1523% (0.42 0.02 0.02) = 0.000% HA ARG+ 84 - HE21 GLN 16 15.23 +/- 2.10 0.027% * 0.1307% (0.36 0.02 0.02) = 0.000% HA VAL 65 - HE21 GLN 16 14.84 +/- 1.89 0.028% * 0.1204% (0.33 0.02 0.02) = 0.000% HD3 PRO 59 - HE21 GLN 16 14.36 +/- 2.06 0.029% * 0.1008% (0.28 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 64 17.99 +/- 2.19 0.008% * 0.3340% (0.91 0.02 0.02) = 0.000% HA HIS+ 8 - HE21 GLN 16 17.57 +/- 2.84 0.013% * 0.1413% (0.39 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 64 17.73 +/- 2.20 0.009% * 0.1880% (0.51 0.02 0.02) = 0.000% HA HIS+ 4 - HE21 GLN 16 20.63 +/- 2.98 0.005% * 0.2662% (0.73 0.02 0.02) = 0.000% HA SER 85 - HE21 GLN 16 17.34 +/- 1.87 0.012% * 0.1008% (0.28 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 64 27.19 +/- 5.63 0.002% * 0.3340% (0.91 0.02 0.02) = 0.000% HA2 GLY 114 - HE21 GLN 16 28.75 +/- 6.25 0.001% * 0.2679% (0.73 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 64 24.06 +/- 4.10 0.001% * 0.1761% (0.48 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 64 24.03 +/- 4.29 0.002% * 0.1358% (0.37 0.02 0.02) = 0.000% HA HIS+ 8 - HN GLU- 64 28.16 +/- 4.78 0.001% * 0.1904% (0.52 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 64 36.89 +/- 8.25 0.000% * 0.3611% (0.99 0.02 0.02) = 0.000% HA HIS+ 4 - HN GLU- 64 30.98 +/- 4.67 0.000% * 0.3587% (0.98 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 893 (1.80, 7.40, 116.14 ppm): 36 chemical-shift based assignments, quality = 0.427, support = 5.27, residual support = 376.5: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 43.686% * 46.8774% (0.18 8.48 708.91) = 53.055% kept * HB3 LYS+ 63 - HN GLU- 64 3.58 +/- 1.05 48.040% * 37.1929% (0.72 1.66 0.83) = 46.289% kept HB3 ARG+ 53 - HE21 GLN 16 6.65 +/- 1.69 6.743% * 3.6816% (0.13 0.92 0.02) = 0.643% HD3 LYS+ 72 - HE21 GLN 16 10.81 +/- 2.48 0.734% * 0.3138% (0.50 0.02 0.02) = 0.006% HB3 LYS+ 44 - HN GLU- 64 11.39 +/- 2.63 0.134% * 0.6101% (0.98 0.02 0.02) = 0.002% HB VAL 73 - HE21 GLN 16 8.16 +/- 1.36 0.458% * 0.1714% (0.28 0.02 3.84) = 0.002% HB3 LYS+ 44 - HE21 GLN 16 14.98 +/- 4.03 0.120% * 0.4527% (0.73 0.02 0.02) = 0.001% HG2 PRO 31 - HE21 GLN 16 16.25 +/- 3.29 0.018% * 0.2586% (0.42 0.02 0.02) = 0.000% HB3 HIS+ 7 - HE21 GLN 16 19.61 +/- 3.01 0.007% * 0.3962% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 63 - HE21 GLN 16 17.19 +/- 2.35 0.007% * 0.3317% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE21 GLN 16 17.99 +/- 3.30 0.004% * 0.4217% (0.68 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 64 14.43 +/- 1.00 0.010% * 0.1490% (0.24 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN GLU- 64 14.94 +/- 2.45 0.013% * 0.1078% (0.17 0.02 0.02) = 0.000% HB2 GLU- 109 - HE21 GLN 16 19.51 +/- 3.28 0.004% * 0.3658% (0.59 0.02 0.02) = 0.000% HB2 GLU- 109 - HN GLU- 64 29.29 +/- 6.31 0.002% * 0.4929% (0.79 0.02 0.02) = 0.000% HD2 LYS+ 110 - HE21 GLN 16 21.68 +/- 5.57 0.002% * 0.3491% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN GLU- 64 19.66 +/- 3.24 0.002% * 0.4228% (0.68 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 64 18.61 +/- 2.86 0.003% * 0.2310% (0.37 0.02 0.02) = 0.000% HG2 PRO 31 - HN GLU- 64 22.71 +/- 4.75 0.002% * 0.3485% (0.56 0.02 0.02) = 0.000% HB3 PRO 116 - HN GLU- 64 39.17 +/-10.00 0.002% * 0.3239% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN GLU- 64 35.45 +/- 8.05 0.001% * 0.5520% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 111 - HE21 GLN 16 23.63 +/- 4.38 0.001% * 0.4527% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN GLU- 64 26.91 +/- 5.37 0.001% * 0.5682% (0.91 0.02 0.02) = 0.000% HG2 LYS+ 108 - HE21 GLN 16 18.04 +/- 2.65 0.004% * 0.0705% (0.11 0.02 0.02) = 0.000% HB3 HIS+ 7 - HN GLU- 64 29.76 +/- 5.08 0.000% * 0.5339% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE21 GLN 16 27.22 +/- 6.35 0.000% * 0.4097% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 64 42.83 +/-10.01 0.000% * 0.5823% (0.94 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 64 42.54 +/- 9.91 0.000% * 0.5520% (0.89 0.02 0.02) = 0.000% HD2 LYS+ 110 - HN GLU- 64 30.85 +/- 6.41 0.000% * 0.4704% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN GLU- 64 32.74 +/- 5.61 0.000% * 0.6101% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 108 - HN GLU- 64 26.72 +/- 5.43 0.001% * 0.0950% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN GLU- 64 44.09 +/- 9.73 0.000% * 0.2996% (0.48 0.02 0.02) = 0.000% HB3 PRO 116 - HE21 GLN 16 31.36 +/- 7.53 0.000% * 0.2403% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE21 GLN 16 35.24 +/- 7.65 0.000% * 0.4097% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE21 GLN 16 35.72 +/- 7.70 0.000% * 0.4321% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 117 - HE21 GLN 16 37.05 +/- 7.50 0.000% * 0.2223% (0.36 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 894 (0.70, 7.40, 116.14 ppm): 26 chemical-shift based assignments, quality = 0.57, support = 2.0, residual support = 8.81: QG2 ILE 101 - HE21 GLN 16 4.76 +/- 1.94 27.688% * 63.0247% (0.66 2.27 9.27) = 64.313% kept QG2 VAL 94 - HE21 GLN 16 4.28 +/- 1.20 35.713% * 26.9252% (0.42 1.53 8.03) = 35.439% kept QG1 VAL 62 - HN GLU- 64 4.45 +/- 1.12 20.839% * 0.1131% (0.13 0.02 0.02) = 0.087% QG2 ILE 48 - HN GLU- 64 7.56 +/- 1.42 1.610% * 0.6690% (0.79 0.02 0.02) = 0.040% QD1 ILE 68 - HE21 GLN 16 6.58 +/- 1.86 8.679% * 0.1086% (0.13 0.02 1.02) = 0.035% QD1 ILE 19 - HE21 GLN 16 7.80 +/- 1.57 1.737% * 0.4011% (0.47 0.02 0.02) = 0.026% HG12 ILE 19 - HE21 GLN 16 8.83 +/- 2.07 1.713% * 0.3262% (0.39 0.02 0.02) = 0.021% QG2 ILE 48 - HE21 GLN 16 8.45 +/- 1.90 0.960% * 0.4965% (0.59 0.02 0.02) = 0.018% HG2 PRO 59 - HN GLU- 64 9.77 +/- 2.04 0.333% * 0.8336% (0.99 0.02 0.02) = 0.010% HG LEU 67 - HE21 GLN 16 11.71 +/- 2.26 0.257% * 0.6145% (0.73 0.02 0.02) = 0.006% HG LEU 67 - HN GLU- 64 10.53 +/- 1.46 0.108% * 0.8281% (0.98 0.02 0.02) = 0.003% QG2 VAL 94 - HN GLU- 64 13.72 +/- 2.18 0.024% * 0.4730% (0.56 0.02 0.02) = 0.000% QD1 ILE 19 - HN GLU- 64 15.91 +/- 2.79 0.019% * 0.5405% (0.64 0.02 0.02) = 0.000% QG2 ILE 101 - HN GLU- 64 15.62 +/- 2.44 0.013% * 0.7493% (0.89 0.02 0.02) = 0.000% QG1 VAL 62 - HE21 GLN 16 11.70 +/- 2.54 0.113% * 0.0839% (0.10 0.02 0.02) = 0.000% HB2 LEU 9 - HE21 GLN 16 16.29 +/- 2.65 0.015% * 0.6186% (0.73 0.02 0.02) = 0.000% QG2 VAL 40 - HE21 GLN 16 17.50 +/- 3.55 0.042% * 0.2115% (0.25 0.02 0.02) = 0.000% HG2 PRO 59 - HE21 GLN 16 15.59 +/- 2.21 0.013% * 0.6186% (0.73 0.02 0.02) = 0.000% QG2 VAL 40 - HN GLU- 64 14.97 +/- 2.91 0.024% * 0.2850% (0.34 0.02 0.02) = 0.000% QD1 ILE 68 - HN GLU- 64 12.35 +/- 1.05 0.042% * 0.1463% (0.17 0.02 0.02) = 0.000% QD2 LEU 9 - HE21 GLN 16 14.56 +/- 2.69 0.044% * 0.1086% (0.13 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLU- 64 18.70 +/- 2.88 0.005% * 0.4396% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN GLU- 64 48.96 +/-13.42 0.006% * 0.2323% (0.27 0.02 0.02) = 0.000% HB2 LEU 9 - HN GLU- 64 27.75 +/- 5.60 0.001% * 0.8336% (0.99 0.02 0.02) = 0.000% QD2 LEU 9 - HN GLU- 64 23.94 +/- 4.92 0.002% * 0.1463% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 120 - HE21 GLN 16 42.62 +/- 9.90 0.000% * 0.1724% (0.20 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 1 structures by 0.06 A, kept. Peak 895 (8.17, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 896 (4.36, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 897 (7.79, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (7.76, 7.76, 116.12 ppm): 2 diagonal assignments: HE21 GLN 16 - HE21 GLN 16 (0.10) kept HE22 GLN 16 - HE22 GLN 16 (0.05) kept Peak 899 (3.73, 7.76, 116.12 ppm): 10 chemical-shift based assignments, quality = 0.198, support = 8.12, residual support = 708.8: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 64.030% * 62.7259% (0.21 8.48 708.91) = 78.765% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 29.665% * 36.4790% (0.15 6.79 708.91) = 21.223% kept HD3 PRO 104 - HE21 GLN 16 7.57 +/- 1.85 2.984% * 0.0832% (0.12 0.02 0.02) = 0.005% HA ILE 48 - HE21 GLN 16 10.22 +/- 2.31 1.139% * 0.1783% (0.25 0.02 0.02) = 0.004% HD3 PRO 104 - HE22 GLN 16 7.77 +/- 1.47 1.713% * 0.0604% (0.09 0.02 0.02) = 0.002% HA ILE 48 - HE22 GLN 16 10.55 +/- 2.32 0.418% * 0.1294% (0.18 0.02 0.02) = 0.001% HA LEU 43 - HE21 GLN 16 15.94 +/- 2.46 0.021% * 0.1419% (0.20 0.02 0.02) = 0.000% HA LEU 43 - HE22 GLN 16 16.01 +/- 2.61 0.022% * 0.1030% (0.15 0.02 0.02) = 0.000% HB2 HIS+ 4 - HE21 GLN 16 21.77 +/- 3.23 0.004% * 0.0573% (0.08 0.02 0.02) = 0.000% HB2 HIS+ 4 - HE22 GLN 16 21.24 +/- 3.04 0.004% * 0.0416% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 900 (2.24, 7.76, 116.12 ppm): 24 chemical-shift based assignments, quality = 0.131, support = 7.84, residual support = 706.0: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 57.564% * 40.5572% (0.14 8.48 708.91) = 76.400% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 24.032% * 23.5866% (0.10 6.79 708.91) = 18.549% kept HB3 PRO 52 - HE21 GLN 16 6.08 +/- 1.64 4.344% * 19.7963% (0.20 2.80 708.91) = 2.814% kept HB3 PRO 52 - HE22 GLN 16 6.52 +/- 1.87 9.244% * 6.0385% (0.15 1.17 708.91) = 1.827% kept HG3 GLU- 75 - HE22 GLN 16 9.79 +/- 2.27 1.488% * 8.2103% (0.18 1.29 0.19) = 0.400% HG3 GLU- 75 - HE21 GLN 16 9.63 +/- 2.09 0.685% * 0.1752% (0.25 0.02 0.19) = 0.004% HB2 GLU- 50 - HE21 GLN 16 8.26 +/- 1.53 1.146% * 0.0762% (0.11 0.02 0.02) = 0.003% HB2 GLU- 50 - HE22 GLN 16 8.20 +/- 1.90 1.153% * 0.0553% (0.08 0.02 0.02) = 0.002% HG2 GLU- 56 - HE21 GLN 16 13.04 +/- 2.53 0.048% * 0.1816% (0.26 0.02 0.02) = 0.000% HG3 GLU- 10 - HE22 GLN 16 13.70 +/- 2.10 0.052% * 0.1333% (0.19 0.02 0.02) = 0.000% HG3 GLU- 10 - HE21 GLN 16 14.32 +/- 2.28 0.037% * 0.1836% (0.26 0.02 0.02) = 0.000% HG2 GLU- 56 - HE22 GLN 16 13.45 +/- 2.66 0.046% * 0.1318% (0.19 0.02 0.02) = 0.000% HB VAL 80 - HE21 GLN 16 14.23 +/- 1.98 0.035% * 0.1272% (0.18 0.02 0.02) = 0.000% HB VAL 80 - HE22 GLN 16 14.36 +/- 2.15 0.033% * 0.0924% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.026% * 0.0730% (0.10 0.02 0.02) = 0.000% HG3 GLU- 107 - HE21 GLN 16 16.39 +/- 2.38 0.014% * 0.0830% (0.12 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.021% * 0.0530% (0.08 0.02 0.02) = 0.000% HG3 GLU- 107 - HE22 GLN 16 16.47 +/- 2.29 0.017% * 0.0603% (0.09 0.02 0.02) = 0.000% HG3 GLU- 109 - HE21 GLN 16 19.58 +/- 3.57 0.009% * 0.0572% (0.08 0.02 0.02) = 0.000% HG3 GLU- 109 - HE22 GLN 16 19.47 +/- 3.20 0.007% * 0.0415% (0.06 0.02 0.02) = 0.000% HG3 MET 118 - HE21 GLN 16 37.10 +/- 8.76 0.000% * 0.1198% (0.17 0.02 0.02) = 0.000% HG3 MET 118 - HE22 GLN 16 37.09 +/- 8.33 0.000% * 0.0870% (0.12 0.02 0.02) = 0.000% HG3 MET 126 - HE21 GLN 16 57.76 +/-11.57 0.000% * 0.0462% (0.07 0.02 0.02) = 0.000% HG3 MET 126 - HE22 GLN 16 57.73 +/-11.35 0.000% * 0.0335% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 901 (7.58, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 902 (3.88, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 903 (7.53, 7.53, 115.71 ppm): 2 diagonal assignments: * HN ASP- 82 - HN ASP- 82 (0.98) kept HE21 GLN 16 - HE21 GLN 16 (0.51) kept Peak 904 (2.63, 7.53, 115.71 ppm): 12 chemical-shift based assignments, quality = 0.709, support = 5.61, residual support = 365.0: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 40.407% * 59.6224% (0.46 8.48 708.91) = 50.981% kept * O HB3 ASP- 82 - HN ASP- 82 3.25 +/- 0.60 59.466% * 38.9532% (0.97 2.63 7.30) = 49.018% kept HB3 ASP- 82 - HE21 GLN 16 13.82 +/- 2.49 0.048% * 0.1720% (0.56 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 82 14.52 +/- 1.61 0.017% * 0.2428% (0.79 0.02 0.02) = 0.000% HE2 LYS+ 20 - HE21 GLN 16 12.63 +/- 2.42 0.041% * 0.0854% (0.28 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.015% * 0.1753% (0.57 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 82 21.26 +/- 3.34 0.002% * 0.3026% (0.99 0.02 0.02) = 0.000% HE2 LYS+ 20 - HN ASP- 82 21.55 +/- 4.74 0.001% * 0.1474% (0.48 0.02 0.02) = 0.000% HB3 ASP- 36 - HE21 GLN 16 21.30 +/- 3.87 0.003% * 0.0310% (0.10 0.02 0.02) = 0.000% HB2 ASP- 25 - HE21 GLN 16 22.46 +/- 3.80 0.001% * 0.0787% (0.26 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ASP- 82 29.60 +/- 7.85 0.000% * 0.1357% (0.44 0.02 0.02) = 0.000% HB3 ASP- 36 - HN ASP- 82 31.46 +/- 4.38 0.000% * 0.0535% (0.17 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 905 (2.15, 7.53, 115.71 ppm): 26 chemical-shift based assignments, quality = 0.276, support = 5.59, residual support = 333.1: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 22.961% * 43.3737% (0.26 8.48 708.91) = 44.729% kept O HB2 ASP- 82 - HN ASP- 82 2.79 +/- 0.56 50.828% * 16.3412% (0.31 2.73 7.30) = 37.304% kept O HG3 GLN 16 - HE21 GLN 16 3.90 +/- 0.48 10.074% * 26.0403% (0.32 4.10 74.32) = 11.782% kept O HG2 GLN 16 - HE21 GLN 16 3.68 +/- 0.40 12.675% * 10.8143% (0.11 4.87 74.32) = 6.156% kept HG2 PRO 104 - HE21 GLN 16 8.29 +/- 2.42 2.176% * 0.1797% (0.46 0.02 0.02) = 0.018% HB3 LYS+ 78 - HN ASP- 82 6.34 +/- 0.53 0.501% * 0.3474% (0.89 0.02 0.57) = 0.008% HB3 GLU- 75 - HN ASP- 82 9.35 +/- 2.09 0.151% * 0.2288% (0.58 0.02 0.02) = 0.002% HB3 GLU- 75 - HE21 GLN 16 8.29 +/- 2.10 0.222% * 0.1326% (0.34 0.02 0.19) = 0.001% HG2 PRO 104 - HN ASP- 82 11.99 +/- 2.67 0.034% * 0.3102% (0.79 0.02 0.02) = 0.000% HG3 GLN 102 - HE21 GLN 16 11.04 +/- 2.37 0.044% * 0.1542% (0.39 0.02 0.02) = 0.000% HB3 PRO 104 - HE21 GLN 16 9.68 +/- 2.35 0.166% * 0.0393% (0.10 0.02 0.02) = 0.000% HB VAL 47 - HE21 GLN 16 12.87 +/- 3.05 0.043% * 0.1093% (0.28 0.02 0.02) = 0.000% HG3 GLN 102 - HN ASP- 82 16.25 +/- 3.65 0.012% * 0.2661% (0.68 0.02 0.02) = 0.000% HB3 PRO 104 - HN ASP- 82 12.87 +/- 3.11 0.036% * 0.0678% (0.17 0.02 0.02) = 0.000% HG2 GLN 102 - HE21 GLN 16 11.26 +/- 1.90 0.027% * 0.0766% (0.20 0.02 0.02) = 0.000% HG2 GLN 102 - HN ASP- 82 16.32 +/- 3.59 0.010% * 0.1321% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 78 - HE21 GLN 16 14.25 +/- 2.62 0.005% * 0.2013% (0.51 0.02 0.02) = 0.000% HB2 ASP- 82 - HE21 GLN 16 14.16 +/- 2.71 0.015% * 0.0693% (0.18 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 82 14.52 +/- 1.61 0.005% * 0.1766% (0.45 0.02 0.02) = 0.000% HG3 GLN 16 - HN ASP- 82 15.59 +/- 2.63 0.003% * 0.2193% (0.56 0.02 0.02) = 0.000% HB2 ASP- 28 - HE21 GLN 16 15.27 +/- 2.20 0.003% * 0.1093% (0.28 0.02 0.02) = 0.000% HG2 GLN 16 - HN ASP- 82 15.62 +/- 2.43 0.003% * 0.0767% (0.20 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.004% * 0.0575% (0.15 0.02 0.02) = 0.000% HB VAL 47 - HN ASP- 82 22.48 +/- 4.32 0.000% * 0.1886% (0.48 0.02 0.02) = 0.000% HB2 ASP- 28 - HN ASP- 82 23.46 +/- 4.95 0.000% * 0.1886% (0.48 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 82 21.26 +/- 3.34 0.000% * 0.0992% (0.25 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 906 (4.19, 7.53, 115.71 ppm): 20 chemical-shift based assignments, quality = 0.594, support = 4.28, residual support = 199.8: * O HA ASP- 82 - HN ASP- 82 2.62 +/- 0.21 75.085% * 41.3755% (0.72 2.70 7.30) = 72.510% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 24.434% * 48.1141% (0.27 8.48 708.91) = 27.439% kept HA VAL 73 - HE21 GLN 16 7.05 +/- 1.13 0.279% * 7.7322% (0.12 3.04 3.84) = 0.050% HB3 HIS+ 14 - HE21 GLN 16 8.89 +/- 1.28 0.097% * 0.0918% (0.22 0.02 3.28) = 0.000% HA VAL 73 - HN ASP- 82 11.45 +/- 2.07 0.021% * 0.0879% (0.21 0.02 0.02) = 0.000% HA GLU- 109 - HN ASP- 82 18.65 +/- 5.41 0.008% * 0.1892% (0.44 0.02 0.02) = 0.000% HA GLU- 12 - HE21 GLN 16 10.63 +/- 1.75 0.036% * 0.0377% (0.09 0.02 0.02) = 0.000% HA ASP- 82 - HE21 GLN 16 14.97 +/- 2.69 0.005% * 0.1775% (0.42 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.011% * 0.0693% (0.16 0.02 0.02) = 0.000% HA ALA 11 - HE21 GLN 16 12.21 +/- 1.58 0.011% * 0.0680% (0.16 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 82 14.52 +/- 1.61 0.003% * 0.1959% (0.46 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN ASP- 82 17.69 +/- 4.05 0.003% * 0.1584% (0.37 0.02 0.02) = 0.000% HA ALA 11 - HN ASP- 82 19.75 +/- 4.92 0.002% * 0.1173% (0.27 0.02 0.02) = 0.000% HA GLU- 64 - HE21 GLN 16 17.57 +/- 1.86 0.001% * 0.2313% (0.54 0.02 0.02) = 0.000% HA GLU- 12 - HN ASP- 82 18.51 +/- 4.78 0.002% * 0.0651% (0.15 0.02 0.02) = 0.000% HA GLU- 109 - HE21 GLN 16 19.17 +/- 3.71 0.001% * 0.1096% (0.26 0.02 0.02) = 0.000% HA GLU- 64 - HN ASP- 82 24.25 +/- 4.29 0.000% * 0.3991% (0.94 0.02 0.02) = 0.000% HA LYS+ 44 - HN ASP- 82 24.24 +/- 4.25 0.000% * 0.1197% (0.28 0.02 0.02) = 0.000% HA MET 126 - HN ASP- 82 54.48 +/-11.71 0.000% * 0.4182% (0.98 0.02 0.02) = 0.000% HA MET 126 - HE21 GLN 16 56.16 +/-11.41 0.000% * 0.2423% (0.57 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 907 (1.64, 7.53, 115.71 ppm): 30 chemical-shift based assignments, quality = 0.407, support = 4.83, residual support = 323.8: HG3 ARG+ 84 - HN ASP- 82 4.05 +/- 0.80 33.770% * 43.8122% (0.72 1.74 0.83) = 48.183% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 47.653% * 29.3417% (0.10 8.48 708.91) = 45.535% kept HG12 ILE 101 - HE21 GLN 16 5.58 +/- 1.75 9.721% * 19.6651% (0.26 2.18 9.27) = 6.225% kept HB3 MET 97 - HE21 GLN 16 8.64 +/- 2.25 2.668% * 0.3716% (0.53 0.02 0.02) = 0.032% HG3 LYS+ 78 - HN ASP- 82 6.49 +/- 0.71 2.027% * 0.1375% (0.20 0.02 0.57) = 0.009% HD3 LYS+ 66 - HE21 GLN 16 9.59 +/- 1.99 0.894% * 0.1655% (0.24 0.02 0.02) = 0.005% HB2 GLU- 18 - HE21 GLN 16 6.92 +/- 1.09 1.981% * 0.0621% (0.09 0.02 7.50) = 0.004% HG2 LYS+ 66 - HE21 GLN 16 9.29 +/- 1.95 0.924% * 0.1119% (0.16 0.02 0.02) = 0.003% HB3 MET 97 - HN ASP- 82 17.36 +/- 4.74 0.036% * 0.6413% (0.91 0.02 0.02) = 0.001% HB2 LEU 67 - HE21 GLN 16 11.65 +/- 1.96 0.101% * 0.1805% (0.26 0.02 0.02) = 0.001% HB ILE 100 - HE21 GLN 16 11.00 +/- 2.07 0.094% * 0.1655% (0.24 0.02 0.02) = 0.001% HG12 ILE 101 - HN ASP- 82 14.66 +/- 2.49 0.020% * 0.3115% (0.44 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE21 GLN 16 15.48 +/- 1.37 0.012% * 0.2923% (0.42 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE21 GLN 16 15.82 +/- 3.02 0.035% * 0.0797% (0.11 0.02 0.02) = 0.000% HB2 HIS+ 8 - HE21 GLN 16 17.49 +/- 3.24 0.009% * 0.2923% (0.42 0.02 0.02) = 0.000% HB ILE 100 - HN ASP- 82 17.39 +/- 4.28 0.009% * 0.2856% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 66 - HN ASP- 82 17.23 +/- 3.58 0.008% * 0.2856% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 22 - HE21 GLN 16 17.44 +/- 1.64 0.005% * 0.3885% (0.55 0.02 0.02) = 0.000% HB2 HIS+ 8 - HN ASP- 82 24.14 +/- 5.98 0.003% * 0.5045% (0.72 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 82 14.52 +/- 1.61 0.013% * 0.1195% (0.17 0.02 0.02) = 0.000% HB2 LEU 67 - HN ASP- 82 19.97 +/- 2.85 0.003% * 0.3115% (0.44 0.02 0.02) = 0.000% HG2 LYS+ 66 - HN ASP- 82 17.53 +/- 2.78 0.005% * 0.1932% (0.27 0.02 0.02) = 0.000% HB2 GLU- 18 - HN ASP- 82 17.34 +/- 2.65 0.006% * 0.1072% (0.15 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN ASP- 82 25.82 +/- 5.03 0.001% * 0.6704% (0.95 0.02 0.02) = 0.000% HG LEU 23 - HE21 GLN 16 20.09 +/- 1.51 0.002% * 0.2118% (0.30 0.02 0.02) = 0.000% HG LEU 23 - HN ASP- 82 28.26 +/- 6.17 0.000% * 0.3655% (0.52 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN ASP- 82 41.86 +/- 9.52 0.000% * 0.3933% (0.56 0.02 0.02) = 0.000% HD2 LYS+ 120 - HE21 GLN 16 43.04 +/-10.28 0.000% * 0.2279% (0.32 0.02 0.02) = 0.000% HB3 MET 126 - HN ASP- 82 55.27 +/-11.98 0.000% * 0.1932% (0.27 0.02 0.02) = 0.000% HB3 MET 126 - HE21 GLN 16 57.11 +/-11.84 0.000% * 0.1119% (0.16 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 908 (8.23, 7.53, 115.71 ppm): 26 chemical-shift based assignments, quality = 0.927, support = 2.24, residual support = 4.43: * T HN LYS+ 81 - HN ASP- 82 2.67 +/- 0.15 89.418% * 88.9322% (0.94 10.00 2.26 4.47) = 99.143% kept T HN GLN 16 - HE21 GLN 16 5.07 +/- 1.19 9.310% * 7.3724% (0.08 10.00 4.92 74.32) = 0.856% T HN THR 106 - HN ASP- 82 14.17 +/- 4.54 0.129% * 0.3865% (0.41 10.00 0.02 0.02) = 0.001% HN VAL 94 - HE21 GLN 16 7.00 +/- 1.57 0.821% * 0.0308% (0.32 1.00 0.02 8.03) = 0.000% T HN SER 49 - HE21 GLN 16 10.51 +/- 1.67 0.031% * 0.5399% (0.57 10.00 0.02 0.02) = 0.000% T HN GLU- 12 - HE21 GLN 16 10.83 +/- 1.29 0.033% * 0.4725% (0.50 10.00 0.02 0.02) = 0.000% HN VAL 105 - HE21 GLN 16 10.70 +/- 2.41 0.116% * 0.0287% (0.30 1.00 0.02 0.02) = 0.000% T HN THR 106 - HE21 GLN 16 13.21 +/- 2.36 0.014% * 0.2240% (0.24 10.00 0.02 0.02) = 0.000% HN LEU 67 - HE21 GLN 16 10.19 +/- 1.73 0.060% * 0.0515% (0.54 1.00 0.02 0.02) = 0.000% T HN LYS+ 81 - HE21 GLN 16 15.32 +/- 1.47 0.003% * 0.5153% (0.54 10.00 0.02 0.02) = 0.000% HN VAL 105 - HN ASP- 82 13.29 +/- 3.43 0.017% * 0.0495% (0.52 1.00 0.02 0.02) = 0.000% T HN GLU- 45 - HE21 GLN 16 14.62 +/- 2.50 0.005% * 0.1681% (0.18 10.00 0.02 0.02) = 0.000% HN VAL 94 - HN ASP- 82 12.88 +/- 2.42 0.010% * 0.0532% (0.56 1.00 0.02 0.02) = 0.000% HN GLY 58 - HE21 GLN 16 13.47 +/- 1.59 0.008% * 0.0540% (0.57 1.00 0.02 0.02) = 0.000% HN GLU- 12 - HN ASP- 82 18.32 +/- 4.56 0.005% * 0.0815% (0.86 1.00 0.02 0.02) = 0.000% HN ALA 11 - HE21 GLN 16 12.45 +/- 1.63 0.012% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% HN LEU 67 - HN ASP- 82 18.66 +/- 2.58 0.001% * 0.0889% (0.94 1.00 0.02 0.02) = 0.000% HN SER 49 - HN ASP- 82 20.68 +/- 3.57 0.001% * 0.0932% (0.98 1.00 0.02 0.02) = 0.000% HN GLY 58 - HN ASP- 82 20.69 +/- 3.38 0.001% * 0.0932% (0.98 1.00 0.02 0.02) = 0.000% HN ALA 11 - HN ASP- 82 19.97 +/- 4.06 0.001% * 0.0353% (0.37 1.00 0.02 0.02) = 0.000% HN GLN 16 - HN ASP- 82 16.26 +/- 2.53 0.003% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% T HN MET 118 - HE21 GLN 16 36.26 +/- 7.82 0.000% * 0.5257% (0.55 10.00 0.02 0.02) = 0.000% HN MET 118 - HN ASP- 82 35.40 +/- 8.05 0.000% * 0.0907% (0.95 1.00 0.02 0.02) = 0.000% HN GLU- 45 - HN ASP- 82 24.87 +/- 3.74 0.000% * 0.0290% (0.31 1.00 0.02 0.02) = 0.000% HN ASP- 115 - HN ASP- 82 29.71 +/- 6.65 0.000% * 0.0321% (0.34 1.00 0.02 0.02) = 0.000% HN ASP- 115 - HE21 GLN 16 30.14 +/- 6.18 0.000% * 0.0186% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 909 (9.03, 7.53, 115.71 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 0.179, residual support = 0.357: T HN THR 79 - HN ASP- 82 4.04 +/- 0.53 99.814% * 92.3655% (0.98 10.00 0.18 0.36) = 99.992% kept T HN THR 79 - HE21 GLN 16 13.85 +/- 1.84 0.114% * 5.9878% (0.57 10.00 0.02 0.02) = 0.007% HN GLY 30 - HE21 GLN 16 15.58 +/- 1.84 0.069% * 0.6041% (0.57 1.00 0.02 0.02) = 0.000% HN GLY 30 - HN ASP- 82 25.15 +/- 3.70 0.004% * 1.0426% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 910 (7.69, 7.53, 115.71 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.31) kept Reference assignment not found: HN TYR 83 - HN ASP- 82 Peak 911 (8.11, 8.11, 115.32 ppm): 2 diagonal assignments: * HN HIS+ 3 - HN HIS+ 3 (1.00) kept HE22 GLN 16 - HE22 GLN 16 (0.06) kept Peak 912 (4.34, 8.11, 115.32 ppm): 26 chemical-shift based assignments, quality = 0.824, support = 1.38, residual support = 47.2: * O HA HIS+ 3 - HN HIS+ 3 2.75 +/- 0.24 80.581% * 36.2527% (0.90 1.00 0.91) = 91.111% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 11.772% * 17.7653% (0.06 6.79 708.91) = 6.523% kept HA VAL 94 - HE22 GLN 16 6.93 +/- 1.83 4.683% * 11.7368% (0.17 1.75 8.03) = 1.714% kept HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 0.712% * 28.1515% (0.17 3.98 3.84) = 0.625% HA MET 1 - HN HIS+ 3 6.04 +/- 0.57 0.872% * 0.5553% (0.69 0.02 0.02) = 0.015% HB3 HIS+ 4 - HN HIS+ 3 5.90 +/- 0.82 1.363% * 0.2758% (0.34 0.02 7.60) = 0.012% HA VAL 94 - HN HIS+ 3 24.51 +/- 5.46 0.002% * 0.7463% (0.92 0.02 0.02) = 0.000% HA VAL 73 - HN HIS+ 3 24.63 +/- 5.15 0.001% * 0.7876% (0.97 0.02 0.02) = 0.000% HA1 GLY 26 - HE22 GLN 16 20.08 +/- 3.59 0.003% * 0.1162% (0.14 0.02 0.02) = 0.000% HB THR 61 - HE22 GLN 16 17.39 +/- 2.31 0.002% * 0.1401% (0.17 0.02 0.02) = 0.000% HA1 GLY 26 - HN HIS+ 3 28.92 +/- 7.62 0.000% * 0.6474% (0.80 0.02 0.02) = 0.000% HD3 PRO 52 - HN HIS+ 3 24.33 +/- 4.33 0.001% * 0.2915% (0.36 0.02 0.02) = 0.000% HA THR 38 - HN HIS+ 3 32.66 +/- 9.26 0.001% * 0.1600% (0.20 0.02 0.02) = 0.000% HA PRO 112 - HN HIS+ 3 30.72 +/-11.46 0.001% * 0.1600% (0.20 0.02 0.02) = 0.000% HA2 GLY 26 - HE22 GLN 16 20.02 +/- 3.18 0.002% * 0.0651% (0.08 0.02 0.02) = 0.000% HA2 GLY 26 - HN HIS+ 3 28.91 +/- 7.80 0.000% * 0.3625% (0.45 0.02 0.02) = 0.000% HB THR 61 - HN HIS+ 3 32.01 +/- 6.03 0.000% * 0.7802% (0.97 0.02 0.02) = 0.000% HA HIS+ 3 - HE22 GLN 16 22.34 +/- 2.70 0.000% * 0.1302% (0.16 0.02 0.02) = 0.000% HA MET 1 - HE22 GLN 16 25.35 +/- 5.37 0.000% * 0.0997% (0.12 0.02 0.02) = 0.000% HB3 HIS+ 4 - HE22 GLN 16 20.99 +/- 3.37 0.001% * 0.0495% (0.06 0.02 0.02) = 0.000% HA THR 38 - HE22 GLN 16 20.93 +/- 3.24 0.001% * 0.0287% (0.04 0.02 0.02) = 0.000% HA LYS+ 117 - HN HIS+ 3 40.67 +/-13.38 0.000% * 0.4577% (0.57 0.02 0.02) = 0.000% HA LYS+ 60 - HE22 GLN 16 18.21 +/- 1.99 0.001% * 0.0196% (0.02 0.02 0.02) = 0.000% HA LYS+ 60 - HN HIS+ 3 32.68 +/- 6.60 0.000% * 0.1094% (0.14 0.02 0.02) = 0.000% HA PRO 112 - HE22 GLN 16 23.97 +/- 4.71 0.001% * 0.0287% (0.04 0.02 0.02) = 0.000% HA LYS+ 117 - HE22 GLN 16 35.07 +/- 7.00 0.000% * 0.0822% (0.10 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 913 (9.02, 9.03, 115.09 ppm): 1 diagonal assignment: * HN GLY 30 - HN GLY 30 (0.89) kept Peak 914 (4.30, 9.03, 115.09 ppm): 13 chemical-shift based assignments, quality = 0.644, support = 2.93, residual support = 9.94: O HA ILE 29 - HN GLY 30 2.32 +/- 0.07 99.947% * 94.1479% (0.64 2.93 9.94) = 100.000% kept HA PRO 104 - HN GLY 30 18.69 +/- 6.08 0.014% * 0.9163% (0.92 0.02 0.02) = 0.000% HA THR 106 - HN GLY 30 21.04 +/- 6.67 0.012% * 0.7586% (0.76 0.02 0.02) = 0.000% HA ALA 91 - HN GLY 30 21.74 +/- 6.14 0.019% * 0.3386% (0.34 0.02 0.02) = 0.000% HA LEU 90 - HN GLY 30 24.21 +/- 6.28 0.004% * 0.9163% (0.92 0.02 0.02) = 0.000% HA VAL 73 - HN GLY 30 18.40 +/- 2.74 0.001% * 0.7734% (0.78 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 30 16.39 +/- 1.89 0.001% * 0.3885% (0.39 0.02 0.02) = 0.000% HA PRO 52 - HN GLY 30 17.51 +/- 2.39 0.001% * 0.3064% (0.31 0.02 0.02) = 0.000% HA PRO 112 - HN GLY 30 28.48 +/- 9.09 0.001% * 0.3726% (0.37 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLY 30 21.84 +/- 4.58 0.000% * 0.3064% (0.31 0.02 0.02) = 0.000% HA VAL 65 - HN GLY 30 22.13 +/- 4.57 0.000% * 0.2475% (0.25 0.02 0.02) = 0.000% HA SER 85 - HN GLY 30 26.69 +/- 5.91 0.000% * 0.3064% (0.31 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLY 30 25.11 +/- 5.27 0.000% * 0.2210% (0.22 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 915 (3.47, 9.03, 115.09 ppm): 8 chemical-shift based assignments, quality = 0.592, support = 2.4, residual support = 3.36: O HA1 GLY 30 - HN GLY 30 2.65 +/- 0.23 87.309% * 8.4346% (0.25 1.96 4.89) = 53.769% kept * HD3 PRO 31 - HN GLY 30 3.98 +/- 0.69 12.037% * 50.4654% (1.00 2.92 1.59) = 44.351% kept HB3 PRO 31 - HN GLY 30 6.15 +/- 0.59 0.643% * 40.0238% (0.94 2.45 1.59) = 1.880% kept HA1 GLY 71 - HN GLY 30 19.63 +/- 4.61 0.003% * 0.3443% (0.99 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 30 16.39 +/- 1.89 0.003% * 0.3240% (0.93 0.02 0.02) = 0.000% HA ILE 48 - HN GLY 30 16.65 +/- 3.26 0.003% * 0.0939% (0.27 0.02 0.02) = 0.000% HA VAL 62 - HN GLY 30 20.15 +/- 4.04 0.002% * 0.0768% (0.22 0.02 0.02) = 0.000% HA VAL 80 - HN GLY 30 23.90 +/- 3.72 0.000% * 0.2371% (0.68 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 916 (0.94, 9.03, 115.09 ppm): 11 chemical-shift based assignments, quality = 0.984, support = 3.51, residual support = 9.94: QG2 ILE 29 - HN GLY 30 3.34 +/- 0.86 54.876% * 47.9780% (0.98 3.47 9.94) = 53.828% kept * HG12 ILE 29 - HN GLY 30 3.87 +/- 1.27 44.934% * 50.2581% (1.00 3.56 9.94) = 46.171% kept QG1 VAL 105 - HN GLY 30 16.71 +/- 4.98 0.116% * 0.2449% (0.86 0.02 0.02) = 0.001% QD1 LEU 17 - HN GLY 30 12.73 +/- 1.69 0.028% * 0.2359% (0.83 0.02 0.02) = 0.000% QG2 VAL 62 - HN GLY 30 16.70 +/- 4.18 0.017% * 0.2818% (0.99 0.02 0.02) = 0.000% QG2 VAL 73 - HN GLY 30 15.40 +/- 2.62 0.015% * 0.0872% (0.31 0.02 0.02) = 0.000% HG12 ILE 68 - HN GLY 30 18.23 +/- 3.56 0.003% * 0.2768% (0.98 0.02 0.02) = 0.000% HG LEU 74 - HN GLY 30 16.97 +/- 2.35 0.004% * 0.1932% (0.68 0.02 0.02) = 0.000% QG2 VAL 99 - HN GLY 30 15.61 +/- 2.90 0.006% * 0.0963% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN GLY 30 22.31 +/- 5.15 0.002% * 0.2607% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 120 - HN GLY 30 44.26 +/-14.39 0.000% * 0.0872% (0.31 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.71, 9.03, 115.09 ppm): 7 chemical-shift based assignments, quality = 0.932, support = 1.99, residual support = 4.75: O HA2 GLY 30 - HN GLY 30 2.80 +/- 0.20 96.001% * 47.8506% (0.94 1.96 4.89) = 95.734% kept * HA PRO 31 - HN GLY 30 4.89 +/- 0.28 3.972% * 51.5356% (0.72 2.75 1.59) = 4.266% kept HA GLN 16 - HN GLY 30 14.38 +/- 2.90 0.016% * 0.1760% (0.34 0.02 0.02) = 0.000% HA THR 61 - HN GLY 30 22.09 +/- 4.40 0.005% * 0.1435% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 30 16.39 +/- 1.89 0.003% * 0.0890% (0.17 0.02 0.02) = 0.000% HA HIS+ 7 - HN GLY 30 23.19 +/- 6.30 0.003% * 0.0904% (0.17 0.02 0.02) = 0.000% HA ASN 119 - HN GLY 30 40.83 +/-13.18 0.000% * 0.1149% (0.22 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 919 (8.81, 9.03, 115.09 ppm): 5 chemical-shift based assignments, quality = 0.722, support = 1.09, residual support = 1.09: HN LYS+ 32 - HN GLY 30 5.75 +/- 0.18 98.884% * 95.5462% (0.72 1.09 1.09) = 99.991% kept HN SER 69 - HN GLY 30 16.91 +/- 3.62 0.329% * 0.8265% (0.34 0.02 0.02) = 0.003% HN THR 95 - HN GLY 30 17.12 +/- 4.54 0.576% * 0.4243% (0.17 0.02 0.02) = 0.003% HN LYS+ 60 - HN GLY 30 23.03 +/- 4.87 0.142% * 1.1793% (0.48 0.02 0.02) = 0.002% HN ASN 57 - HN GLY 30 21.96 +/- 3.86 0.069% * 2.0237% (0.83 0.02 0.02) = 0.001% Distance limit 5.48 A violated in 1 structures by 0.28 A, kept. Peak 921 (4.06, 8.23, 114.86 ppm): 6 chemical-shift based assignments, quality = 0.982, support = 4.16, residual support = 18.9: * O HB2 SER 49 - HN SER 49 3.27 +/- 0.40 94.368% * 80.0254% (0.99 4.18 19.01) = 99.578% kept HA LYS+ 44 - HN SER 49 6.49 +/- 1.19 5.221% * 5.3345% (0.84 0.33 0.02) = 0.367% HD3 PRO 52 - HN SER 49 8.97 +/- 0.73 0.293% * 14.0539% (0.55 1.31 0.02) = 0.054% HA LYS+ 63 - HN SER 49 11.52 +/- 2.08 0.101% * 0.2500% (0.64 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 49 16.72 +/- 2.70 0.013% * 0.1329% (0.34 0.02 0.02) = 0.000% HB3 SER 85 - HN SER 49 21.22 +/- 4.54 0.004% * 0.2033% (0.52 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 922 (8.23, 8.23, 114.86 ppm): 1 diagonal assignment: * HN SER 49 - HN SER 49 (0.92) kept Peak 923 (1.72, 8.23, 114.86 ppm): 4 chemical-shift based assignments, quality = 0.992, support = 5.64, residual support = 46.2: * HB ILE 48 - HN SER 49 3.20 +/- 0.56 94.187% * 79.9511% (1.00 5.68 46.71) = 98.883% kept HB3 GLU- 50 - HN SER 49 6.09 +/- 0.82 5.236% * 16.0284% (0.72 1.57 3.04) = 1.102% kept HD3 PRO 52 - HN SER 49 8.97 +/- 0.73 0.294% * 3.7543% (0.20 1.31 0.02) = 0.015% HB2 GLN 16 - HN SER 49 11.98 +/- 2.97 0.283% * 0.2661% (0.94 0.02 0.02) = 0.001% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 924 (4.22, 8.23, 114.86 ppm): 17 chemical-shift based assignments, quality = 0.789, support = 4.14, residual support = 19.0: O HA SER 49 - HN SER 49 2.44 +/- 0.27 74.199% * 45.4847% (0.72 4.48 19.01) = 75.699% kept * O HB3 SER 49 - HN SER 49 3.38 +/- 0.72 25.047% * 43.2254% (1.00 3.09 19.01) = 24.284% kept HA LYS+ 44 - HN SER 49 6.49 +/- 1.19 0.502% * 0.8766% (0.19 0.33 0.02) = 0.010% HD3 PRO 52 - HN SER 49 8.97 +/- 0.73 0.037% * 8.1028% (0.44 1.31 0.02) = 0.007% HA ALA 42 - HN SER 49 9.01 +/- 1.72 0.061% * 0.2773% (0.99 0.02 0.02) = 0.000% HA PRO 59 - HN SER 49 12.44 +/- 3.43 0.120% * 0.0623% (0.22 0.02 0.02) = 0.000% HA GLU- 54 - HN SER 49 11.03 +/- 1.91 0.014% * 0.1922% (0.68 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN SER 49 15.90 +/- 3.67 0.008% * 0.2337% (0.83 0.02 0.02) = 0.000% HA VAL 73 - HN SER 49 12.88 +/- 1.70 0.005% * 0.0946% (0.34 0.02 0.02) = 0.000% HA GLU- 12 - HN SER 49 17.86 +/- 3.26 0.001% * 0.2792% (0.99 0.02 0.02) = 0.000% HA GLU- 64 - HN SER 49 13.18 +/- 1.66 0.004% * 0.0698% (0.25 0.02 0.02) = 0.000% HA ALA 11 - HN SER 49 18.94 +/- 3.44 0.001% * 0.2583% (0.92 0.02 0.02) = 0.000% HA HIS+ 8 - HN SER 49 22.64 +/- 4.95 0.001% * 0.1584% (0.56 0.02 0.02) = 0.000% HA ASP- 82 - HN SER 49 20.43 +/- 4.27 0.001% * 0.1362% (0.48 0.02 0.02) = 0.000% HA GLU- 109 - HN SER 49 24.62 +/- 5.52 0.000% * 0.2138% (0.76 0.02 0.02) = 0.000% HA LYS+ 110 - HN SER 49 26.51 +/- 5.66 0.000% * 0.2792% (0.99 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 49 23.29 +/- 4.27 0.000% * 0.0554% (0.20 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 925 (0.71, 8.23, 114.86 ppm): 15 chemical-shift based assignments, quality = 0.986, support = 6.38, residual support = 46.7: * QG2 ILE 48 - HN SER 49 3.01 +/- 0.79 80.242% * 97.8600% (0.99 6.38 46.71) = 99.947% kept HG LEU 67 - HN SER 49 7.77 +/- 3.78 13.469% * 0.2477% (0.80 0.02 0.02) = 0.042% QD1 ILE 68 - HN SER 49 8.72 +/- 2.39 3.627% * 0.1272% (0.41 0.02 0.02) = 0.006% HG2 PRO 59 - HN SER 49 11.79 +/- 4.16 0.513% * 0.2584% (0.83 0.02 0.02) = 0.002% QG2 ILE 101 - HN SER 49 10.99 +/- 1.77 0.306% * 0.3087% (0.99 0.02 0.02) = 0.001% QD1 ILE 19 - HN SER 49 9.36 +/- 2.83 0.453% * 0.1055% (0.34 0.02 0.02) = 0.001% QG2 VAL 94 - HN SER 49 9.24 +/- 1.89 0.482% * 0.0860% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 66 - HN SER 49 9.03 +/- 1.37 0.547% * 0.0477% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - HN SER 49 10.83 +/- 2.82 0.175% * 0.0771% (0.25 0.02 0.02) = 0.000% QG2 VAL 40 - HN SER 49 11.89 +/- 1.54 0.056% * 0.2001% (0.64 0.02 0.02) = 0.000% HG LEU 74 - HN SER 49 10.56 +/- 1.49 0.112% * 0.0435% (0.14 0.02 0.02) = 0.000% HB2 LEU 9 - HN SER 49 21.90 +/- 5.60 0.004% * 0.2584% (0.83 0.02 0.02) = 0.000% QD1 LEU 9 - HN SER 49 19.07 +/- 5.24 0.010% * 0.0771% (0.25 0.02 0.02) = 0.000% QD2 LEU 9 - HN SER 49 19.13 +/- 4.64 0.005% * 0.1272% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN SER 49 46.29 +/-12.43 0.000% * 0.1752% (0.56 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 926 (7.29, 8.23, 114.86 ppm): 5 chemical-shift based assignments, quality = 0.986, support = 5.37, residual support = 46.7: * HN ILE 48 - HN SER 49 2.68 +/- 0.15 91.890% * 99.3813% (0.99 5.37 46.71) = 99.992% kept HN VAL 47 - HN SER 49 4.09 +/- 0.30 7.996% * 0.0931% (0.25 0.02 0.02) = 0.008% HE21 GLN 16 - HN SER 49 10.51 +/- 1.67 0.049% * 0.3365% (0.90 0.02 0.02) = 0.000% QD PHE 34 - HN SER 49 10.19 +/- 1.88 0.064% * 0.0739% (0.20 0.02 0.02) = 0.000% HN ARG+ 84 - HN SER 49 20.59 +/- 3.90 0.002% * 0.1152% (0.31 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 927 (3.96, 8.23, 114.86 ppm): 8 chemical-shift based assignments, quality = 0.158, support = 5.47, residual support = 45.1: * O HA ILE 48 - HN SER 49 3.59 +/- 0.05 91.745% * 38.7518% (0.13 5.65 46.71) = 96.657% kept HA LYS+ 44 - HN SER 49 6.49 +/- 1.19 6.327% * 16.4032% (0.98 0.33 0.02) = 2.822% kept HD3 PRO 52 - HN SER 49 8.97 +/- 0.73 0.437% * 41.7233% (0.63 1.31 0.02) = 0.496% HA ALA 93 - HN SER 49 11.76 +/- 3.21 0.678% * 1.0046% (0.99 0.02 0.02) = 0.019% HB THR 95 - HN SER 49 12.30 +/- 4.01 0.532% * 0.2818% (0.28 0.02 0.02) = 0.004% HA1 GLY 92 - HN SER 49 13.04 +/- 3.39 0.261% * 0.2818% (0.28 0.02 0.02) = 0.002% HB3 SER 77 - HN SER 49 16.72 +/- 2.70 0.019% * 0.9797% (0.96 0.02 0.02) = 0.001% HA1 GLY 114 - HN SER 49 33.40 +/- 7.46 0.001% * 0.5739% (0.56 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 928 (0.37, 8.23, 114.86 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.26, residual support = 46.7: * HG13 ILE 48 - HN SER 49 4.37 +/- 0.88 40.855% * 72.8500% (0.98 5.06 46.71) = 78.776% kept QD1 ILE 48 - HN SER 49 4.57 +/- 0.45 28.633% * 14.1206% (0.15 6.23 46.71) = 10.701% kept HG12 ILE 48 - HN SER 49 4.57 +/- 0.58 30.512% * 13.0294% (0.15 5.75 46.71) = 10.523% kept Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.16, 8.16, 114.88 ppm): 1 diagonal assignment: * HN SER 41 - HN SER 41 (0.92) kept Peak 930 (3.81, 8.16, 114.88 ppm): 9 chemical-shift based assignments, quality = 0.999, support = 2.56, residual support = 2.56: * O HB3 SER 41 - HN SER 41 2.87 +/- 0.41 99.196% * 95.9653% (1.00 2.56 2.56) = 99.997% kept HA LYS+ 44 - HN SER 41 7.52 +/- 0.65 0.583% * 0.2935% (0.39 0.02 0.02) = 0.002% HA GLU- 45 - HN SER 41 8.72 +/- 0.79 0.185% * 0.7481% (1.00 0.02 0.02) = 0.001% HD3 PRO 112 - HN SER 41 34.83 +/-10.65 0.015% * 0.7093% (0.94 0.02 0.02) = 0.000% HA ILE 48 - HN SER 41 13.50 +/- 0.91 0.012% * 0.5076% (0.68 0.02 0.02) = 0.000% HD3 PRO 116 - HN SER 41 41.12 +/-12.88 0.004% * 0.5445% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 41 18.89 +/- 2.07 0.002% * 0.5559% (0.74 0.02 0.02) = 0.000% HA2 GLY 92 - HN SER 41 21.62 +/- 4.79 0.002% * 0.3945% (0.53 0.02 0.02) = 0.000% HA VAL 13 - HN SER 41 22.44 +/- 4.40 0.001% * 0.2814% (0.37 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.78, 8.16, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.278, support = 3.35, residual support = 18.7: * O HA VAL 40 - HN SER 41 3.53 +/- 0.05 99.940% * 91.7166% (0.28 3.35 18.67) = 99.999% kept HA ASN 15 - HN SER 41 21.28 +/- 4.77 0.013% * 1.8630% (0.94 0.02 0.02) = 0.000% HA PRO 116 - HN SER 41 41.65 +/-13.03 0.011% * 1.8180% (0.92 0.02 0.02) = 0.000% HA LYS+ 113 - HN SER 41 37.21 +/-10.87 0.007% * 1.4301% (0.73 0.02 0.02) = 0.000% HA ASP- 115 - HN SER 41 40.95 +/-12.45 0.005% * 1.9520% (0.99 0.02 0.02) = 0.000% HA MET 118 - HN SER 41 45.58 +/-14.45 0.018% * 0.4385% (0.22 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 41 18.89 +/- 2.07 0.005% * 0.2908% (0.15 0.02 0.02) = 0.000% HA HIS+ 5 - HN SER 41 31.52 +/- 7.52 0.001% * 0.4911% (0.25 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 932 (7.72, 8.16, 114.88 ppm): 4 chemical-shift based assignments, quality = 0.896, support = 2.2, residual support = 6.96: * T HN ALA 42 - HN SER 41 2.33 +/- 0.05 99.999% * 99.2815% (0.90 10.00 2.20 6.96) = 100.000% kept T HE21 GLN 16 - HN SER 41 19.73 +/- 3.25 0.001% * 0.4916% (0.44 10.00 0.02 0.02) = 0.000% T HE22 GLN 16 - HN SER 41 19.79 +/- 3.31 0.001% * 0.1553% (0.14 10.00 0.02 0.02) = 0.000% HN VAL 13 - HN SER 41 23.88 +/- 4.90 0.000% * 0.0716% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 933 (8.70, 8.16, 114.88 ppm): 1 chemical-shift based assignment, quality = 0.763, support = 3.95, residual support = 18.7: * T HN VAL 40 - HN SER 41 2.56 +/- 0.12 100.000% *100.0000% (0.76 10.00 3.95 18.67) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.23, 8.16, 114.88 ppm): 20 chemical-shift based assignments, quality = 0.763, support = 1.31, residual support = 6.96: HA ALA 42 - HN SER 41 4.91 +/- 0.06 90.122% * 83.4033% (0.76 1.31 6.96) = 99.948% kept HA LYS+ 44 - HN SER 41 7.52 +/- 0.65 8.221% * 0.2634% (0.16 0.02 0.02) = 0.029% HA SER 49 - HN SER 41 13.64 +/- 2.47 0.515% * 1.6668% (1.00 0.02 0.02) = 0.011% HB3 SER 49 - HN SER 41 14.39 +/- 2.11 0.241% * 1.1475% (0.69 0.02 0.02) = 0.004% HA GLU- 56 - HN SER 41 19.48 +/- 3.68 0.218% * 0.4645% (0.28 0.02 0.02) = 0.001% HA LYS+ 110 - HN SER 41 33.67 +/- 9.07 0.082% * 1.2130% (0.73 0.02 0.02) = 0.001% HA GLU- 54 - HN SER 41 19.83 +/- 3.54 0.058% * 1.6705% (1.00 0.02 0.02) = 0.001% HA PRO 59 - HN SER 41 18.66 +/- 4.07 0.074% * 1.1475% (0.69 0.02 0.02) = 0.001% HA GLU- 18 - HN SER 41 16.66 +/- 3.49 0.149% * 0.3719% (0.22 0.02 0.02) = 0.001% HA GLU- 109 - HN SER 41 32.19 +/- 8.31 0.105% * 0.4645% (0.28 0.02 0.02) = 0.001% HA ALA 11 - HN SER 41 25.94 +/- 6.08 0.043% * 0.7489% (0.45 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 41 18.89 +/- 2.07 0.035% * 0.7257% (0.43 0.02 0.02) = 0.000% HA2 GLY 114 - HN SER 41 39.31 +/-11.67 0.036% * 0.6270% (0.37 0.02 0.02) = 0.000% HA HIS+ 8 - HN SER 41 28.37 +/- 6.98 0.011% * 1.6374% (0.98 0.02 0.02) = 0.000% HB3 HIS+ 14 - HN SER 41 23.22 +/- 5.23 0.029% * 0.5698% (0.34 0.02 0.02) = 0.000% HA GLU- 12 - HN SER 41 25.39 +/- 4.92 0.013% * 1.0807% (0.65 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 41 31.16 +/- 6.52 0.012% * 1.0807% (0.65 0.02 0.02) = 0.000% HA VAL 73 - HN SER 41 22.00 +/- 2.68 0.016% * 0.6777% (0.41 0.02 0.02) = 0.000% HA HIS+ 4 - HN SER 41 31.15 +/- 7.59 0.005% * 0.8131% (0.49 0.02 0.02) = 0.000% HA GLU- 75 - HN SER 41 24.17 +/- 4.02 0.016% * 0.2261% (0.14 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.47 A, kept. Peak 935 (2.48, 8.16, 114.88 ppm): 5 chemical-shift based assignments, quality = 0.945, support = 3.89, residual support = 18.7: * HB VAL 40 - HN SER 41 3.67 +/- 0.50 94.667% * 98.4181% (0.94 3.89 18.67) = 99.976% kept HG3 PRO 35 - HN SER 41 10.77 +/- 4.24 5.303% * 0.4281% (0.80 0.02 0.02) = 0.024% HA1 GLY 58 - HN SER 41 17.35 +/- 3.35 0.019% * 0.4584% (0.86 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 41 18.89 +/- 2.07 0.009% * 0.3711% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN SER 41 31.62 +/- 4.51 0.001% * 0.3243% (0.61 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 936 (0.74, 8.16, 114.88 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 3.54, residual support = 18.7: * QG2 VAL 40 - HN SER 41 3.46 +/- 0.85 97.496% * 95.8285% (0.73 3.54 18.67) = 99.993% kept HG3 LYS+ 44 - HN SER 41 7.46 +/- 0.99 1.961% * 0.2304% (0.31 0.02 0.02) = 0.005% QD1 LEU 9 - HN SER 41 23.88 +/- 7.23 0.118% * 0.7449% (1.00 0.02 0.02) = 0.001% QG2 ILE 48 - HN SER 41 10.89 +/- 1.45 0.314% * 0.2076% (0.28 0.02 0.02) = 0.001% QD2 LEU 9 - HN SER 41 23.81 +/- 6.41 0.035% * 0.6891% (0.92 0.02 0.02) = 0.000% QD1 ILE 68 - HN SER 41 16.15 +/- 2.81 0.023% * 0.6891% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN SER 41 17.06 +/- 2.89 0.020% * 0.7318% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN SER 41 50.42 +/-16.34 0.010% * 0.5978% (0.80 0.02 0.02) = 0.000% QG2 ILE 101 - HN SER 41 18.70 +/- 3.09 0.018% * 0.1477% (0.20 0.02 0.02) = 0.000% HG LEU 74 - HN SER 41 20.24 +/- 2.70 0.007% * 0.1331% (0.18 0.02 0.02) = 0.000% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.37, 8.16, 114.88 ppm): 11 chemical-shift based assignments, quality = 0.646, support = 2.38, residual support = 2.38: QG2 THR 39 - HN SER 41 3.38 +/- 1.17 98.886% * 92.4274% (0.65 2.38 2.38) = 99.989% kept HG13 ILE 19 - HN SER 41 15.17 +/- 4.06 0.701% * 1.0046% (0.83 0.02 0.02) = 0.008% QB ALA 91 - HN SER 41 18.73 +/- 4.35 0.053% * 1.1789% (0.98 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN SER 41 18.90 +/- 4.20 0.083% * 0.6809% (0.57 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN SER 41 18.41 +/- 3.79 0.052% * 1.0433% (0.87 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN SER 41 18.12 +/- 3.86 0.052% * 0.6809% (0.57 0.02 0.02) = 0.000% QB ALA 11 - HN SER 41 21.57 +/- 5.31 0.088% * 0.2106% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN SER 41 22.01 +/- 5.21 0.017% * 1.0433% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN SER 41 49.46 +/-16.18 0.018% * 0.7295% (0.61 0.02 0.02) = 0.000% HB2 LEU 17 - HN SER 41 18.80 +/- 3.42 0.036% * 0.3712% (0.31 0.02 0.02) = 0.000% HG LEU 74 - HN SER 41 20.24 +/- 2.70 0.014% * 0.6294% (0.52 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 938 (8.81, 8.82, 115.02 ppm): 1 diagonal assignment: * HN ASN 57 - HN ASN 57 (0.86) kept Peak 940 (4.38, 8.82, 115.02 ppm): 14 chemical-shift based assignments, quality = 0.98, support = 2.11, residual support = 2.11: * O HA ASN 57 - HN ASN 57 2.57 +/- 0.29 99.891% * 92.4287% (0.98 2.11 2.11) = 99.999% kept HA LYS+ 60 - HN ASN 57 9.86 +/- 1.00 0.038% * 0.8584% (0.96 0.02 0.02) = 0.000% HA TRP 51 - HN ASN 57 11.00 +/- 1.52 0.026% * 0.8084% (0.90 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASN 57 10.66 +/- 1.27 0.032% * 0.2978% (0.33 0.02 0.02) = 0.000% HA VAL 73 - HN ASN 57 13.89 +/- 2.27 0.010% * 0.8714% (0.98 0.02 0.02) = 0.000% HA THR 38 - HN ASN 57 22.08 +/- 4.03 0.001% * 0.8084% (0.90 0.02 0.02) = 0.000% HA ALA 37 - HN ASN 57 23.33 +/- 4.13 0.001% * 0.8738% (0.98 0.02 0.02) = 0.000% HA SER 88 - HN ASN 57 23.34 +/- 5.06 0.001% * 0.5312% (0.59 0.02 0.02) = 0.000% HA2 GLY 26 - HN ASN 57 26.89 +/- 5.61 0.000% * 0.5665% (0.63 0.02 0.02) = 0.000% HA1 GLY 26 - HN ASN 57 26.93 +/- 5.84 0.000% * 0.2703% (0.30 0.02 0.02) = 0.000% HA LYS+ 117 - HN ASN 57 36.44 +/- 8.44 0.000% * 0.4608% (0.52 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN ASN 57 29.76 +/- 3.96 0.000% * 0.6693% (0.75 0.02 0.02) = 0.000% HA MET 1 - HN ASN 57 32.76 +/- 5.52 0.000% * 0.3600% (0.40 0.02 0.02) = 0.000% HA HIS+ 3 - HN ASN 57 30.10 +/- 3.54 0.000% * 0.1950% (0.22 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 941 (2.11, 8.82, 115.02 ppm): 14 chemical-shift based assignments, quality = 0.897, support = 2.8, residual support = 8.93: * HG3 GLU- 56 - HN ASN 57 4.29 +/- 0.70 56.117% * 81.7309% (0.99 2.83 8.14) = 87.977% kept HA1 GLY 58 - HN ASN 57 4.50 +/- 0.35 41.623% * 15.0464% (0.20 2.59 14.72) = 12.013% kept HB VAL 65 - HN ASN 57 10.18 +/- 1.69 0.496% * 0.3974% (0.68 0.02 0.02) = 0.004% HB VAL 47 - HN ASN 57 12.91 +/- 3.60 1.021% * 0.1609% (0.28 0.02 0.02) = 0.003% HD3 PRO 52 - HN ASN 57 10.66 +/- 1.27 0.351% * 0.2470% (0.42 0.02 0.02) = 0.002% HB3 GLU- 75 - HN ASN 57 15.46 +/- 2.77 0.071% * 0.5538% (0.95 0.02 0.02) = 0.001% HG3 GLN 102 - HN ASN 57 15.07 +/- 4.55 0.225% * 0.0893% (0.15 0.02 0.02) = 0.000% HB3 LEU 43 - HN ASN 57 18.40 +/- 3.63 0.024% * 0.5735% (0.99 0.02 0.02) = 0.000% HB2 LEU 43 - HN ASN 57 18.28 +/- 3.80 0.030% * 0.1786% (0.31 0.02 0.02) = 0.000% HB2 ASP- 28 - HN ASN 57 22.91 +/- 5.23 0.029% * 0.1609% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ASN 57 23.58 +/- 5.15 0.007% * 0.1609% (0.28 0.02 0.02) = 0.000% HB VAL 87 - HN ASN 57 26.19 +/- 4.93 0.003% * 0.3743% (0.64 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ASN 57 24.70 +/- 5.50 0.004% * 0.1288% (0.22 0.02 0.02) = 0.000% HB VAL 125 - HN ASN 57 53.36 +/-14.09 0.000% * 0.1974% (0.34 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 942 (2.88, 8.82, 115.02 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 2.59, residual support = 14.7: HA1 GLY 58 - HN ASN 57 4.50 +/- 0.35 99.134% * 98.3938% (0.73 2.59 14.72) = 99.992% kept HD3 PRO 52 - HN ASN 57 10.66 +/- 1.27 0.781% * 0.9746% (0.93 0.02 0.02) = 0.008% HB2 HIS+ 98 - HN ASN 57 19.30 +/- 4.23 0.085% * 0.6315% (0.60 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 0 structures by 0.13 A, kept. Peak 943 (8.23, 8.82, 115.02 ppm): 13 chemical-shift based assignments, quality = 0.892, support = 3.23, residual support = 14.7: * T HN GLY 58 - HN ASN 57 2.52 +/- 0.34 99.651% * 99.1982% (0.89 10.00 3.23 14.72) = 100.000% kept HN LEU 67 - HN ASN 57 8.10 +/- 1.32 0.200% * 0.0886% (0.80 1.00 0.02 0.02) = 0.000% HN SER 49 - HN ASN 57 12.04 +/- 2.34 0.031% * 0.1084% (0.98 1.00 0.02 0.02) = 0.000% HN THR 106 - HN ASN 57 16.02 +/- 4.98 0.074% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% HN VAL 105 - HN ASN 57 14.63 +/- 4.18 0.014% * 0.0803% (0.72 1.00 0.02 0.02) = 0.000% HN GLU- 45 - HN ASN 57 14.80 +/- 3.24 0.017% * 0.0538% (0.48 1.00 0.02 0.02) = 0.000% HN VAL 94 - HN ASN 57 13.35 +/- 2.69 0.010% * 0.0845% (0.76 1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HN ASN 57 20.78 +/- 3.93 0.001% * 0.0886% (0.80 1.00 0.02 0.02) = 0.000% HN GLU- 12 - HN ASN 57 20.61 +/- 3.40 0.001% * 0.0760% (0.68 1.00 0.02 0.02) = 0.000% HN ALA 11 - HN ASN 57 21.97 +/- 3.43 0.001% * 0.0626% (0.56 1.00 0.02 0.02) = 0.000% HN MET 118 - HN ASN 57 37.40 +/- 9.11 0.000% * 0.0924% (0.83 1.00 0.02 0.02) = 0.000% HN ASP- 115 - HN ASN 57 31.59 +/- 7.33 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HN LYS+ 117 - HN ASN 57 34.80 +/- 8.89 0.000% * 0.0171% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 945 (1.96, 8.82, 115.02 ppm): 12 chemical-shift based assignments, quality = 0.76, support = 1.03, residual support = 1.03: HB3 LYS+ 55 - HN ASN 57 4.01 +/- 0.70 98.367% * 84.7535% (0.76 1.03 1.03) = 99.980% kept HG3 PRO 104 - HN ASN 57 13.25 +/- 4.08 0.551% * 1.2154% (0.56 0.02 0.02) = 0.008% HD3 PRO 52 - HN ASN 57 10.66 +/- 1.27 0.692% * 0.7027% (0.33 0.02 0.02) = 0.006% HB2 GLU- 75 - HN ASN 57 15.69 +/- 2.78 0.153% * 1.2154% (0.56 0.02 0.02) = 0.002% HB3 GLU- 109 - HN ASN 57 23.51 +/- 5.13 0.068% * 2.1042% (0.98 0.02 0.02) = 0.002% HB VAL 13 - HN ASN 57 17.49 +/- 3.12 0.038% * 2.1467% (1.00 0.02 0.02) = 0.001% HG3 PRO 31 - HN ASN 57 22.37 +/- 4.52 0.018% * 1.7931% (0.83 0.02 0.02) = 0.000% HG3 PRO 116 - HN ASN 57 32.56 +/- 8.19 0.011% * 2.1419% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN ASN 57 19.48 +/- 4.35 0.066% * 0.3312% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASN 57 26.86 +/- 6.33 0.026% * 0.8057% (0.37 0.02 0.02) = 0.000% HB2 PRO 116 - HN ASN 57 33.98 +/- 8.63 0.008% * 0.6626% (0.31 0.02 0.02) = 0.000% HB VAL 122 - HN ASN 57 47.43 +/-12.90 0.001% * 2.1277% (0.99 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.07 A, kept. Peak 946 (2.32, 8.82, 115.02 ppm): 8 chemical-shift based assignments, quality = 0.546, support = 2.59, residual support = 14.7: HA1 GLY 58 - HN ASN 57 4.50 +/- 0.35 96.888% * 94.9796% (0.55 2.59 14.72) = 99.975% kept HG3 GLU- 64 - HN ASN 57 10.42 +/- 2.58 1.944% * 0.8113% (0.60 0.02 0.02) = 0.017% HD3 PRO 52 - HN ASN 57 10.66 +/- 1.27 0.755% * 0.7696% (0.57 0.02 0.02) = 0.006% HB2 TYR 83 - HN ASN 57 17.72 +/- 3.95 0.074% * 1.0710% (0.80 0.02 0.02) = 0.001% HG3 GLU- 50 - HN ASN 57 12.72 +/- 2.21 0.312% * 0.2342% (0.17 0.02 0.02) = 0.001% HB3 PRO 86 - HN ASN 57 24.61 +/- 4.60 0.012% * 1.2652% (0.94 0.02 0.02) = 0.000% HB2 PRO 86 - HN ASN 57 24.99 +/- 4.71 0.012% * 0.4128% (0.31 0.02 0.02) = 0.000% HB2 HIS+ 3 - HN ASN 57 29.96 +/- 4.62 0.002% * 0.4562% (0.34 0.02 0.02) = 0.000% Distance limit 5.23 A violated in 0 structures by 0.00 A, kept. Peak 947 (7.29, 7.30, 114.60 ppm): 2 diagonal assignments: * HN ILE 48 - HN ILE 48 (0.96) kept HE21 GLN 16 - HE21 GLN 16 (0.34) kept Peak 948 (0.38, 7.30, 114.60 ppm): 9 chemical-shift based assignments, quality = 0.795, support = 5.54, residual support = 97.3: * HG13 ILE 48 - HN ILE 48 3.13 +/- 0.92 48.120% * 58.3837% (0.96 5.52 97.30) = 72.836% kept HG12 ILE 48 - HN ILE 48 3.32 +/- 0.87 35.224% * 21.4009% (0.34 5.72 97.30) = 19.544% kept QD1 ILE 48 - HN ILE 48 3.86 +/- 0.31 14.668% * 20.0347% (0.34 5.35 97.30) = 7.619% kept HG13 ILE 48 - HE21 GLN 16 10.78 +/- 2.93 0.203% * 0.0813% (0.37 0.02 0.02) = 0.000% QD1 ILE 48 - HE21 GLN 16 9.06 +/- 2.36 0.502% * 0.0287% (0.13 0.02 0.02) = 0.000% HG12 ILE 48 - HE21 GLN 16 10.90 +/- 2.96 0.392% * 0.0287% (0.13 0.02 0.02) = 0.000% QD1 ILE 48 - HZ2 TRP 51 10.20 +/- 2.73 0.572% * 0.0087% (0.04 0.02 0.30) = 0.000% HG13 ILE 48 - HZ2 TRP 51 12.22 +/- 2.98 0.106% * 0.0245% (0.11 0.02 0.30) = 0.000% HG12 ILE 48 - HZ2 TRP 51 12.15 +/- 3.46 0.212% * 0.0087% (0.04 0.02 0.30) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 949 (1.72, 7.30, 114.60 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 6.0, residual support = 114.1: * O HB ILE 48 - HN ILE 48 2.47 +/- 0.41 69.689% * 67.6445% (1.00 5.94 97.30) = 93.389% kept HB2 GLN 16 - HE21 GLN 16 3.72 +/- 0.53 8.154% * 23.0348% (0.35 5.69 74.32) = 3.721% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 19.127% * 7.6086% (0.08 8.48 708.91) = 2.883% kept HD3 PRO 52 - HZ2 TRP 51 6.96 +/- 0.97 0.181% * 1.0548% (0.02 3.90 37.40) = 0.004% HB2 GLN 16 - HN ILE 48 12.96 +/- 3.43 0.533% * 0.2107% (0.92 0.02 0.02) = 0.002% HB2 GLN 16 - HZ2 TRP 51 8.44 +/- 2.98 1.956% * 0.0244% (0.11 0.02 3.66) = 0.001% HB3 GLU- 50 - HN ILE 48 7.89 +/- 1.11 0.095% * 0.1744% (0.76 0.02 0.35) = 0.000% HB3 GLU- 50 - HE21 GLN 16 7.58 +/- 1.35 0.128% * 0.0670% (0.29 0.02 0.02) = 0.000% HB ILE 48 - HE21 GLN 16 10.66 +/- 2.15 0.052% * 0.0875% (0.38 0.02 0.02) = 0.000% HD3 PRO 52 - HN ILE 48 9.91 +/- 1.15 0.025% * 0.0467% (0.20 0.02 1.15) = 0.000% HB ILE 48 - HZ2 TRP 51 11.97 +/- 2.47 0.027% * 0.0264% (0.12 0.02 0.30) = 0.000% HB3 GLU- 50 - HZ2 TRP 51 9.46 +/- 1.38 0.034% * 0.0202% (0.09 0.02 11.58) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 950 (1.46, 7.30, 114.60 ppm): 21 chemical-shift based assignments, quality = 0.399, support = 3.48, residual support = 59.6: HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 70.333% * 17.0754% (0.11 3.99 101.50) = 53.180% kept HB3 LEU 67 - HN ILE 48 7.35 +/- 3.21 13.116% * 80.5240% (0.73 2.92 11.97) = 46.768% kept HB3 LEU 67 - HE21 GLN 16 10.45 +/- 2.07 1.322% * 0.2121% (0.28 0.02 0.02) = 0.012% HG LEU 74 - HZ2 TRP 51 7.58 +/- 2.04 7.250% * 0.0258% (0.03 0.02 1.16) = 0.008% HB3 LYS+ 60 - HN ILE 48 11.05 +/- 2.52 0.521% * 0.3410% (0.45 0.02 0.02) = 0.008% QB ALA 70 - HN ILE 48 12.43 +/- 3.24 1.141% * 0.1505% (0.20 0.02 0.02) = 0.008% HG3 LYS+ 55 - HN ILE 48 12.20 +/- 2.96 0.480% * 0.1897% (0.25 0.02 0.02) = 0.004% QB ALA 70 - HE21 GLN 16 10.07 +/- 2.06 1.080% * 0.0578% (0.08 0.02 0.02) = 0.003% HG LEU 74 - HN ILE 48 11.45 +/- 1.82 0.250% * 0.2229% (0.29 0.02 0.02) = 0.002% HB3 LEU 67 - HZ2 TRP 51 12.41 +/- 3.02 0.593% * 0.0639% (0.08 0.02 0.02) = 0.002% QB ALA 70 - HZ2 TRP 51 12.23 +/- 3.49 2.078% * 0.0174% (0.02 0.02 0.02) = 0.002% HG3 LYS+ 55 - HE21 GLN 16 10.66 +/- 1.41 0.418% * 0.0728% (0.10 0.02 0.02) = 0.001% HG3 LYS+ 55 - HZ2 TRP 51 10.93 +/- 3.02 1.148% * 0.0219% (0.03 0.02 0.02) = 0.001% HB3 LYS+ 60 - HZ2 TRP 51 17.72 +/- 4.04 0.177% * 0.0395% (0.05 0.02 0.02) = 0.000% HG LEU 90 - HN ILE 48 19.11 +/- 3.84 0.012% * 0.4002% (0.53 0.02 0.02) = 0.000% HG LEU 90 - HE21 GLN 16 16.17 +/- 2.90 0.032% * 0.1537% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 60 - HE21 GLN 16 17.77 +/- 1.94 0.016% * 0.1310% (0.17 0.02 0.02) = 0.000% HG LEU 90 - HZ2 TRP 51 19.00 +/- 3.81 0.022% * 0.0463% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN ILE 48 32.56 +/- 7.98 0.002% * 0.1693% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 113 - HE21 GLN 16 27.71 +/- 6.84 0.003% * 0.0650% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 113 - HZ2 TRP 51 27.35 +/- 6.86 0.006% * 0.0196% (0.03 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 2 structures by 0.22 A, kept. Peak 951 (8.23, 7.30, 114.60 ppm): 39 chemical-shift based assignments, quality = 0.945, support = 5.37, residual support = 46.7: * HN SER 49 - HN ILE 48 2.68 +/- 0.15 93.422% * 95.8293% (0.94 5.37 46.71) = 99.989% kept HN GLU- 45 - HN ILE 48 5.22 +/- 0.39 2.089% * 0.2135% (0.57 0.02 0.02) = 0.005% HN LEU 67 - HN ILE 48 7.55 +/- 2.09 0.728% * 0.2739% (0.73 0.02 11.97) = 0.002% HN GLY 58 - HN ILE 48 10.54 +/- 2.78 0.315% * 0.3150% (0.83 0.02 0.02) = 0.001% HN VAL 94 - HE21 GLN 16 7.00 +/- 1.57 0.691% * 0.1210% (0.32 0.02 8.03) = 0.001% HN VAL 94 - HZ2 TRP 51 10.52 +/- 3.33 1.520% * 0.0365% (0.10 0.02 0.02) = 0.001% HN VAL 105 - HZ2 TRP 51 11.84 +/- 3.69 0.469% * 0.0350% (0.09 0.02 0.02) = 0.000% HN VAL 94 - HN ILE 48 12.18 +/- 2.66 0.043% * 0.3150% (0.83 0.02 0.02) = 0.000% HN VAL 105 - HE21 GLN 16 10.70 +/- 2.41 0.103% * 0.1160% (0.31 0.02 0.02) = 0.000% HN LEU 67 - HE21 GLN 16 10.19 +/- 1.73 0.073% * 0.1052% (0.28 0.02 0.02) = 0.000% HN SER 49 - HE21 GLN 16 10.51 +/- 1.67 0.048% * 0.1370% (0.36 0.02 0.02) = 0.000% HN GLY 58 - HZ2 TRP 51 13.67 +/- 3.81 0.113% * 0.0365% (0.10 0.02 0.02) = 0.000% HN LEU 67 - HZ2 TRP 51 12.24 +/- 2.72 0.094% * 0.0317% (0.08 0.02 0.02) = 0.000% HN GLU- 12 - HE21 GLN 16 10.83 +/- 1.29 0.031% * 0.0879% (0.23 0.02 0.02) = 0.000% HN GLU- 12 - HZ2 TRP 51 13.65 +/- 4.42 0.074% * 0.0265% (0.07 0.02 0.02) = 0.000% HN VAL 105 - HN ILE 48 16.39 +/- 2.74 0.005% * 0.3020% (0.80 0.02 0.02) = 0.000% HN ALA 11 - HZ2 TRP 51 15.16 +/- 4.59 0.043% * 0.0282% (0.07 0.02 0.02) = 0.000% HN ALA 11 - HE21 GLN 16 12.45 +/- 1.63 0.013% * 0.0937% (0.25 0.02 0.02) = 0.000% HN ALA 11 - HN ILE 48 20.10 +/- 4.18 0.004% * 0.2440% (0.65 0.02 0.02) = 0.000% HN GLY 58 - HE21 GLN 16 13.47 +/- 1.59 0.008% * 0.1210% (0.32 0.02 0.02) = 0.000% HN THR 106 - HN ILE 48 18.86 +/- 4.12 0.010% * 0.0746% (0.20 0.02 0.02) = 0.000% HN SER 49 - HZ2 TRP 51 12.00 +/- 1.78 0.017% * 0.0413% (0.11 0.02 0.02) = 0.000% HN GLU- 12 - HN ILE 48 19.01 +/- 3.48 0.003% * 0.2288% (0.61 0.02 0.02) = 0.000% HN GLU- 45 - HE21 GLN 16 14.62 +/- 2.50 0.008% * 0.0820% (0.22 0.02 0.02) = 0.000% HN THR 106 - HZ2 TRP 51 14.04 +/- 3.32 0.052% * 0.0086% (0.02 0.02 0.02) = 0.000% HN LYS+ 81 - HE21 GLN 16 15.32 +/- 1.47 0.003% * 0.1052% (0.28 0.02 0.02) = 0.000% HN THR 106 - HE21 GLN 16 13.21 +/- 2.36 0.012% * 0.0287% (0.08 0.02 0.02) = 0.000% HN LYS+ 81 - HZ2 TRP 51 16.25 +/- 3.64 0.005% * 0.0317% (0.08 0.02 0.02) = 0.000% HN LYS+ 81 - HN ILE 48 22.45 +/- 3.48 0.001% * 0.2739% (0.73 0.02 0.02) = 0.000% HN GLU- 45 - HZ2 TRP 51 15.69 +/- 2.55 0.004% * 0.0247% (0.07 0.02 0.02) = 0.000% HN MET 118 - HN ILE 48 40.78 +/-10.05 0.000% * 0.2883% (0.76 0.02 0.02) = 0.000% HN LYS+ 117 - HN ILE 48 38.35 +/- 9.54 0.000% * 0.0746% (0.20 0.02 0.02) = 0.000% HN MET 118 - HE21 GLN 16 36.26 +/- 7.82 0.000% * 0.1107% (0.29 0.02 0.02) = 0.000% HN ASP- 115 - HN ILE 48 35.24 +/- 7.53 0.000% * 0.0582% (0.15 0.02 0.02) = 0.000% HN ASP- 115 - HE21 GLN 16 30.14 +/- 6.18 0.000% * 0.0224% (0.06 0.02 0.02) = 0.000% HN LYS+ 117 - HE21 GLN 16 33.66 +/- 7.70 0.000% * 0.0287% (0.08 0.02 0.02) = 0.000% HN MET 118 - HZ2 TRP 51 35.48 +/- 7.83 0.000% * 0.0334% (0.09 0.02 0.02) = 0.000% HN ASP- 115 - HZ2 TRP 51 29.55 +/- 6.19 0.000% * 0.0067% (0.02 0.02 0.02) = 0.000% HN LYS+ 117 - HZ2 TRP 51 32.96 +/- 7.67 0.000% * 0.0086% (0.02 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 952 (0.71, 7.30, 114.60 ppm): 45 chemical-shift based assignments, quality = 0.933, support = 5.96, residual support = 91.3: * QG2 ILE 48 - HN ILE 48 3.10 +/- 0.71 36.020% * 82.1848% (0.98 6.26 97.30) = 93.334% kept QG2 ILE 101 - HE21 GLN 16 4.76 +/- 1.94 15.660% * 10.7701% (0.35 2.27 9.27) = 5.318% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 8.336% * 3.0239% (0.06 3.99 101.50) = 0.795% QG2 VAL 94 - HE21 GLN 16 4.28 +/- 1.20 13.481% * 1.2183% (0.06 1.53 8.03) = 0.518% QG2 ILE 101 - HZ2 TRP 51 4.81 +/- 1.96 14.392% * 0.0286% (0.11 0.02 7.16) = 0.013% QD1 ILE 68 - HE21 GLN 16 6.58 +/- 1.86 4.125% * 0.0624% (0.23 0.02 1.02) = 0.008% HG LEU 67 - HN ILE 48 7.94 +/- 3.28 1.353% * 0.1626% (0.61 0.02 11.97) = 0.007% QD1 ILE 68 - HN ILE 48 9.38 +/- 2.12 0.492% * 0.1626% (0.61 0.02 0.02) = 0.003% HG2 PRO 59 - HN ILE 48 10.98 +/- 4.39 0.245% * 0.1734% (0.65 0.02 0.02) = 0.001% QG2 ILE 48 - HE21 GLN 16 8.45 +/- 1.90 0.233% * 0.1009% (0.38 0.02 0.02) = 0.001% QG2 ILE 101 - HN ILE 48 11.74 +/- 2.19 0.050% * 0.2474% (0.92 0.02 0.02) = 0.000% QG2 VAL 94 - HZ2 TRP 51 7.36 +/- 2.34 2.297% * 0.0048% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ILE 48 9.05 +/- 1.64 0.123% * 0.0745% (0.28 0.02 0.20) = 0.000% QG2 VAL 40 - HN ILE 48 10.78 +/- 1.45 0.040% * 0.2239% (0.83 0.02 0.02) = 0.000% QD1 ILE 68 - HZ2 TRP 51 8.76 +/- 2.39 0.418% * 0.0188% (0.07 0.02 0.02) = 0.000% HG LEU 67 - HE21 GLN 16 11.71 +/- 2.26 0.113% * 0.0624% (0.23 0.02 0.02) = 0.000% HG LEU 74 - HZ2 TRP 51 7.58 +/- 2.04 1.214% * 0.0046% (0.02 0.02 1.16) = 0.000% QD1 ILE 19 - HE21 GLN 16 7.80 +/- 1.57 0.208% * 0.0204% (0.08 0.02 0.02) = 0.000% QG2 VAL 94 - HN ILE 48 10.12 +/- 1.88 0.089% * 0.0414% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - HE21 GLN 16 8.83 +/- 2.07 0.257% * 0.0139% (0.05 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 48 10.12 +/- 2.71 0.066% * 0.0530% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 66 - HE21 GLN 16 9.99 +/- 1.81 0.104% * 0.0286% (0.11 0.02 0.02) = 0.000% QG2 ILE 48 - HZ2 TRP 51 9.58 +/- 2.17 0.097% * 0.0304% (0.11 0.02 0.30) = 0.000% HG LEU 74 - HN ILE 48 11.45 +/- 1.82 0.038% * 0.0395% (0.15 0.02 0.02) = 0.000% HG2 PRO 59 - HZ2 TRP 51 15.27 +/- 5.11 0.066% * 0.0201% (0.07 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 51 11.89 +/- 2.85 0.261% * 0.0042% (0.02 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 48 11.75 +/- 2.74 0.024% * 0.0363% (0.14 0.02 0.02) = 0.000% QG2 VAL 40 - HE21 GLN 16 17.50 +/- 3.55 0.009% * 0.0860% (0.32 0.02 0.02) = 0.000% QD1 ILE 19 - HZ2 TRP 51 10.33 +/- 2.31 0.111% * 0.0061% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 66 - HZ2 TRP 51 12.17 +/- 2.41 0.043% * 0.0086% (0.03 0.02 0.02) = 0.000% QD2 LEU 9 - HE21 GLN 16 14.56 +/- 2.69 0.005% * 0.0624% (0.23 0.02 0.02) = 0.000% QD2 LEU 9 - HN ILE 48 19.80 +/- 4.67 0.001% * 0.1626% (0.61 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 51 13.66 +/- 2.88 0.008% * 0.0188% (0.07 0.02 0.02) = 0.000% QD1 LEU 9 - HE21 GLN 16 14.79 +/- 2.14 0.003% * 0.0423% (0.16 0.02 0.02) = 0.000% HG2 PRO 59 - HE21 GLN 16 15.59 +/- 2.21 0.002% * 0.0666% (0.25 0.02 0.02) = 0.000% QD1 LEU 9 - HN ILE 48 19.74 +/- 5.33 0.001% * 0.1102% (0.41 0.02 0.02) = 0.000% HB2 LEU 9 - HE21 GLN 16 16.29 +/- 2.65 0.002% * 0.0666% (0.25 0.02 0.02) = 0.000% QD2 LEU 9 - HZ2 TRP 51 16.81 +/- 4.42 0.004% * 0.0188% (0.07 0.02 0.02) = 0.000% QG2 VAL 40 - HZ2 TRP 51 18.04 +/- 3.93 0.003% * 0.0259% (0.10 0.02 0.02) = 0.000% HB2 LEU 9 - HN ILE 48 22.80 +/- 5.48 0.000% * 0.1734% (0.65 0.02 0.02) = 0.000% QD1 LEU 9 - HZ2 TRP 51 16.90 +/- 4.05 0.003% * 0.0128% (0.05 0.02 0.02) = 0.000% HB2 LEU 9 - HZ2 TRP 51 19.03 +/- 4.97 0.002% * 0.0201% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 120 - HN ILE 48 46.38 +/-12.72 0.000% * 0.2048% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 120 - HE21 GLN 16 42.62 +/- 9.90 0.000% * 0.0787% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 120 - HZ2 TRP 51 41.56 +/- 9.53 0.000% * 0.0237% (0.09 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.41, 7.30, 114.60 ppm): 21 chemical-shift based assignments, quality = 0.278, support = 7.35, residual support = 467.7: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 25.551% * 63.1343% (0.37 8.48 708.91) = 60.870% kept * O HA ILE 48 - HN ILE 48 2.80 +/- 0.06 62.308% * 15.7899% (0.14 5.77 97.30) = 37.124% kept HB3 TRP 51 - HE21 GLN 16 5.75 +/- 1.50 4.755% * 10.4777% (0.22 2.38 3.66) = 1.880% kept HD3 PRO 52 - HZ2 TRP 51 6.96 +/- 0.97 0.340% * 8.7522% (0.11 3.90 37.40) = 0.112% HB3 TRP 51 - HN ILE 48 8.62 +/- 2.32 0.526% * 0.2290% (0.57 0.02 0.30) = 0.005% HB2 SER 69 - HZ2 TRP 51 11.67 +/- 3.97 4.677% * 0.0246% (0.06 0.02 0.02) = 0.004% HB2 SER 69 - HN ILE 48 11.34 +/- 3.32 0.261% * 0.2128% (0.53 0.02 0.02) = 0.002% HB2 SER 69 - HE21 GLN 16 9.35 +/- 2.04 0.339% * 0.0817% (0.20 0.02 0.25) = 0.001% HA VAL 62 - HN ILE 48 7.40 +/- 1.10 0.305% * 0.0801% (0.20 0.02 19.14) = 0.001% HD3 PRO 52 - HN ILE 48 9.91 +/- 1.15 0.048% * 0.3879% (0.96 0.02 1.15) = 0.001% HB3 TRP 51 - HZ2 TRP 51 6.32 +/- 0.11 0.477% * 0.0265% (0.07 0.02 39.61) = 0.000% HA ILE 48 - HE21 GLN 16 10.22 +/- 2.31 0.151% * 0.0210% (0.05 0.02 0.02) = 0.000% HA THR 39 - HN ILE 48 13.05 +/- 0.94 0.006% * 0.2937% (0.73 0.02 0.02) = 0.000% HA ILE 48 - HZ2 TRP 51 11.24 +/- 3.26 0.217% * 0.0063% (0.02 0.02 0.30) = 0.000% HA VAL 62 - HZ2 TRP 51 15.02 +/- 3.39 0.026% * 0.0093% (0.02 0.02 0.02) = 0.000% HB THR 79 - HE21 GLN 16 15.92 +/- 2.05 0.003% * 0.0756% (0.19 0.02 0.02) = 0.000% HA VAL 62 - HE21 GLN 16 14.10 +/- 2.41 0.005% * 0.0307% (0.08 0.02 0.02) = 0.000% HB THR 79 - HZ2 TRP 51 16.99 +/- 3.72 0.003% * 0.0228% (0.06 0.02 0.02) = 0.000% HA THR 39 - HE21 GLN 16 21.08 +/- 2.69 0.001% * 0.1128% (0.28 0.02 0.02) = 0.000% HB THR 79 - HN ILE 48 22.93 +/- 3.31 0.000% * 0.1969% (0.49 0.02 0.02) = 0.000% HA THR 39 - HZ2 TRP 51 22.10 +/- 3.13 0.000% * 0.0340% (0.08 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 954 (2.13, 7.30, 114.60 ppm): 30 chemical-shift based assignments, quality = 0.879, support = 5.23, residual support = 103.0: * HB VAL 47 - HN ILE 48 3.00 +/- 0.65 56.124% * 72.3927% (0.99 4.73 8.63) = 86.470% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 28.478% * 22.2333% (0.17 8.48 708.91) = 13.475% kept HD3 PRO 52 - HZ2 TRP 51 6.96 +/- 0.97 0.661% * 3.0822% (0.05 3.90 37.40) = 0.043% HB3 GLU- 75 - HE21 GLN 16 8.29 +/- 2.10 1.599% * 0.0943% (0.30 0.02 0.19) = 0.003% HB3 GLU- 75 - HZ2 TRP 51 9.17 +/- 4.15 4.909% * 0.0284% (0.09 0.02 0.02) = 0.003% HG2 PRO 104 - HE21 GLN 16 8.29 +/- 2.42 4.487% * 0.0161% (0.05 0.02 0.02) = 0.002% HG3 GLU- 56 - HN ILE 48 12.40 +/- 3.12 0.547% * 0.0954% (0.31 0.02 0.02) = 0.001% HA1 GLY 58 - HN ILE 48 9.44 +/- 2.88 0.522% * 0.0707% (0.23 0.02 0.02) = 0.001% HG3 GLN 102 - HE21 GLN 16 11.04 +/- 2.37 0.133% * 0.1064% (0.34 0.02 0.02) = 0.000% HB3 LEU 43 - HN ILE 48 8.84 +/- 0.74 0.147% * 0.0859% (0.28 0.02 0.15) = 0.000% HD3 PRO 52 - HN ILE 48 9.91 +/- 1.15 0.092% * 0.1366% (0.44 0.02 1.15) = 0.000% HG3 GLN 102 - HZ2 TRP 51 10.37 +/- 2.45 0.229% * 0.0321% (0.10 0.02 0.02) = 0.000% HB VAL 47 - HE21 GLN 16 12.87 +/- 3.05 0.062% * 0.1176% (0.38 0.02 0.02) = 0.000% HG2 PRO 104 - HZ2 TRP 51 10.25 +/- 3.16 1.492% * 0.0048% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 78 - HE21 GLN 16 14.25 +/- 2.62 0.041% * 0.0815% (0.26 0.02 0.02) = 0.000% HB VAL 47 - HZ2 TRP 51 13.43 +/- 3.96 0.092% * 0.0354% (0.11 0.02 0.29) = 0.000% HB3 LYS+ 78 - HZ2 TRP 51 15.52 +/- 4.06 0.087% * 0.0246% (0.08 0.02 0.02) = 0.000% HA1 GLY 58 - HZ2 TRP 51 13.79 +/- 3.78 0.193% * 0.0082% (0.03 0.02 0.02) = 0.000% HB2 ASP- 28 - HN ILE 48 17.41 +/- 3.28 0.004% * 0.3063% (0.99 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ILE 48 16.30 +/- 2.71 0.004% * 0.2455% (0.79 0.02 0.02) = 0.000% HB2 ASP- 28 - HE21 GLN 16 15.27 +/- 2.20 0.007% * 0.1176% (0.38 0.02 0.02) = 0.000% HG2 PRO 104 - HN ILE 48 14.31 +/- 2.76 0.019% * 0.0418% (0.14 0.02 0.02) = 0.000% HG3 GLU- 56 - HE21 GLN 16 13.43 +/- 2.48 0.016% * 0.0366% (0.12 0.02 0.02) = 0.000% HG3 GLN 102 - HN ILE 48 17.70 +/- 2.61 0.002% * 0.2771% (0.90 0.02 0.02) = 0.000% HG3 GLU- 56 - HZ2 TRP 51 13.67 +/- 2.95 0.034% * 0.0110% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN ILE 48 20.61 +/- 2.99 0.001% * 0.2123% (0.69 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.009% * 0.0271% (0.09 0.02 0.02) = 0.000% HB2 ASP- 28 - HZ2 TRP 51 17.96 +/- 4.19 0.004% * 0.0354% (0.11 0.02 0.02) = 0.000% HB3 LEU 43 - HE21 GLN 16 17.50 +/- 2.80 0.003% * 0.0330% (0.11 0.02 0.02) = 0.000% HB3 LEU 43 - HZ2 TRP 51 18.51 +/- 3.55 0.003% * 0.0099% (0.03 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 955 (3.84, 7.30, 114.60 ppm): 30 chemical-shift based assignments, quality = 0.464, support = 6.33, residual support = 239.8: O HA ILE 48 - HN ILE 48 2.80 +/- 0.06 65.350% * 46.6999% (0.52 5.77 97.30) = 74.803% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 26.613% * 36.1168% (0.27 8.48 708.91) = 23.559% kept HA LYS+ 44 - HN ILE 48 4.64 +/- 0.99 6.376% * 10.1567% (0.55 1.20 0.02) = 1.587% kept HD3 PRO 52 - HZ2 TRP 51 6.96 +/- 0.97 0.392% * 5.0068% (0.08 3.90 37.40) = 0.048% HA VAL 13 - HE21 GLN 16 6.92 +/- 1.20 0.546% * 0.0769% (0.25 0.02 1.90) = 0.001% HD3 PRO 52 - HN ILE 48 9.91 +/- 1.15 0.048% * 0.2219% (0.72 0.02 1.15) = 0.000% HA ILE 48 - HE21 GLN 16 10.22 +/- 2.31 0.151% * 0.0622% (0.20 0.02 0.02) = 0.000% HA2 GLY 92 - HN ILE 48 14.08 +/- 4.28 0.038% * 0.1507% (0.49 0.02 0.02) = 0.000% HA ILE 48 - HZ2 TRP 51 11.24 +/- 3.26 0.218% * 0.0187% (0.06 0.02 0.30) = 0.000% HA VAL 13 - HZ2 TRP 51 10.53 +/- 3.50 0.165% * 0.0232% (0.07 0.02 0.02) = 0.000% HA LYS+ 44 - HE21 GLN 16 14.40 +/- 3.35 0.037% * 0.0651% (0.21 0.02 0.02) = 0.000% HA2 GLY 92 - HE21 GLN 16 11.81 +/- 1.89 0.024% * 0.0579% (0.19 0.02 0.02) = 0.000% HA VAL 13 - HN ILE 48 15.57 +/- 2.89 0.003% * 0.2003% (0.65 0.02 0.02) = 0.000% HA LYS+ 44 - HZ2 TRP 51 15.22 +/- 3.85 0.019% * 0.0196% (0.06 0.02 0.02) = 0.000% HA2 GLY 92 - HZ2 TRP 51 15.26 +/- 3.08 0.008% * 0.0174% (0.06 0.02 0.02) = 0.000% HD3 PRO 86 - HN ILE 48 23.60 +/- 4.55 0.000% * 0.2858% (0.92 0.02 0.02) = 0.000% HD3 PRO 86 - HE21 GLN 16 18.55 +/- 2.05 0.001% * 0.1098% (0.35 0.02 0.02) = 0.000% HB2 SER 85 - HE21 GLN 16 17.13 +/- 2.63 0.003% * 0.0208% (0.07 0.02 0.02) = 0.000% HB3 SER 88 - HN ILE 48 23.51 +/- 4.81 0.000% * 0.1629% (0.53 0.02 0.02) = 0.000% HB3 SER 88 - HE21 GLN 16 20.04 +/- 2.61 0.001% * 0.0626% (0.20 0.02 0.02) = 0.000% HA VAL 87 - HE21 GLN 16 20.58 +/- 2.83 0.001% * 0.0533% (0.17 0.02 0.02) = 0.000% HA VAL 87 - HN ILE 48 25.27 +/- 4.81 0.000% * 0.1388% (0.45 0.02 0.02) = 0.000% HB2 SER 85 - HN ILE 48 22.23 +/- 4.39 0.001% * 0.0542% (0.17 0.02 0.02) = 0.000% HD3 PRO 86 - HZ2 TRP 51 20.86 +/- 3.08 0.001% * 0.0331% (0.11 0.02 0.02) = 0.000% HB3 SER 88 - HZ2 TRP 51 22.81 +/- 3.43 0.000% * 0.0189% (0.06 0.02 0.02) = 0.000% HB2 SER 85 - HZ2 TRP 51 19.82 +/- 3.38 0.001% * 0.0063% (0.02 0.02 0.02) = 0.000% HD3 PRO 116 - HN ILE 48 36.41 +/- 8.48 0.000% * 0.0956% (0.31 0.02 0.02) = 0.000% HA VAL 87 - HZ2 TRP 51 23.17 +/- 3.66 0.000% * 0.0161% (0.05 0.02 0.02) = 0.000% HD3 PRO 116 - HE21 GLN 16 31.41 +/- 6.77 0.000% * 0.0367% (0.12 0.02 0.02) = 0.000% HD3 PRO 116 - HZ2 TRP 51 30.87 +/- 7.29 0.000% * 0.0111% (0.04 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.00 A, kept. Peak 956 (0.87, 7.30, 114.60 ppm): 48 chemical-shift based assignments, quality = 0.688, support = 4.36, residual support = 13.2: * QG2 VAL 47 - HN ILE 48 3.20 +/- 0.73 32.836% * 60.8950% (0.90 4.18 8.63) = 70.374% kept QG1 VAL 47 - HN ILE 48 3.21 +/- 0.91 39.341% * 16.4856% (0.20 5.13 8.63) = 22.826% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 11.555% * 12.1028% (0.19 3.99 101.50) = 4.922% kept HB ILE 101 - HE21 GLN 16 5.87 +/- 2.13 8.310% * 6.3911% (0.16 2.49 9.27) = 1.869% kept QD1 LEU 67 - HN ILE 48 6.96 +/- 2.47 1.572% * 0.0501% (0.15 0.02 11.97) = 0.003% QD1 ILE 100 - HZ2 TRP 51 8.56 +/- 2.79 1.839% * 0.0325% (0.10 0.02 0.43) = 0.002% HB ILE 101 - HZ2 TRP 51 6.30 +/- 2.08 1.599% * 0.0154% (0.05 0.02 7.16) = 0.001% QG2 VAL 47 - HZ2 TRP 51 11.46 +/- 3.69 0.565% * 0.0337% (0.10 0.02 0.29) = 0.001% HG LEU 74 - HZ2 TRP 51 7.58 +/- 2.04 0.662% * 0.0183% (0.06 0.02 1.16) = 0.000% QG1 VAL 40 - HN ILE 48 10.75 +/- 1.21 0.027% * 0.2997% (0.92 0.02 0.02) = 0.000% QG2 ILE 100 - HZ2 TRP 51 7.61 +/- 2.25 0.248% * 0.0314% (0.10 0.02 0.43) = 0.000% QG2 VAL 105 - HE21 GLN 16 11.15 +/- 2.74 0.278% * 0.0278% (0.09 0.02 0.02) = 0.000% QG1 VAL 47 - HE21 GLN 16 10.77 +/- 3.11 0.261% * 0.0247% (0.08 0.02 0.02) = 0.000% HG LEU 74 - HN ILE 48 11.45 +/- 1.82 0.037% * 0.1580% (0.49 0.02 0.02) = 0.000% QG2 VAL 47 - HE21 GLN 16 11.21 +/- 2.49 0.041% * 0.1118% (0.34 0.02 0.02) = 0.000% QG2 ILE 100 - HE21 GLN 16 9.39 +/- 1.64 0.037% * 0.1041% (0.32 0.02 0.02) = 0.000% QG2 VAL 105 - HZ2 TRP 51 11.74 +/- 3.79 0.382% * 0.0084% (0.03 0.02 0.02) = 0.000% QD1 ILE 100 - HE21 GLN 16 10.12 +/- 1.86 0.027% * 0.1078% (0.33 0.02 0.02) = 0.000% QD1 LEU 90 - HN ILE 48 15.77 +/- 3.62 0.010% * 0.2599% (0.80 0.02 0.02) = 0.000% QG1 VAL 47 - HZ2 TRP 51 11.29 +/- 3.96 0.194% * 0.0074% (0.02 0.02 0.29) = 0.000% QD1 LEU 67 - HE21 GLN 16 9.98 +/- 1.66 0.061% * 0.0192% (0.06 0.02 0.02) = 0.000% QG1 VAL 80 - HE21 GLN 16 12.46 +/- 2.01 0.014% * 0.0706% (0.22 0.02 0.02) = 0.000% QG1 VAL 80 - HZ2 TRP 51 12.84 +/- 3.33 0.043% * 0.0213% (0.07 0.02 0.02) = 0.000% QG2 ILE 100 - HN ILE 48 15.83 +/- 2.90 0.003% * 0.2712% (0.83 0.02 0.02) = 0.000% QD1 ILE 100 - HN ILE 48 16.52 +/- 2.66 0.003% * 0.2807% (0.86 0.02 0.02) = 0.000% QD1 LEU 90 - HE21 GLN 16 13.37 +/- 2.51 0.008% * 0.0998% (0.31 0.02 0.02) = 0.000% HB ILE 101 - HN ILE 48 14.40 +/- 2.24 0.005% * 0.1335% (0.41 0.02 0.02) = 0.000% QG1 VAL 80 - HN ILE 48 18.64 +/- 3.69 0.002% * 0.1838% (0.57 0.02 0.02) = 0.000% QG2 VAL 105 - HN ILE 48 16.07 +/- 2.75 0.005% * 0.0723% (0.22 0.02 0.02) = 0.000% QG1 VAL 40 - HE21 GLN 16 17.48 +/- 3.07 0.003% * 0.1151% (0.35 0.02 0.02) = 0.000% QD1 LEU 90 - HZ2 TRP 51 15.63 +/- 3.36 0.010% * 0.0301% (0.09 0.02 0.02) = 0.000% QD1 LEU 67 - HZ2 TRP 51 11.89 +/- 2.17 0.017% * 0.0058% (0.02 0.02 0.02) = 0.000% QG1 VAL 40 - HZ2 TRP 51 17.93 +/- 4.17 0.003% * 0.0347% (0.11 0.02 0.02) = 0.000% QG2 VAL 122 - HN ILE 48 42.45 +/-11.49 0.000% * 0.3239% (1.00 0.02 0.02) = 0.000% QG1 VAL 122 - HN ILE 48 42.71 +/-11.36 0.000% * 0.2357% (0.73 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 48 47.27 +/-12.91 0.000% * 0.2911% (0.90 0.02 0.02) = 0.000% QG2 VAL 122 - HE21 GLN 16 39.38 +/- 9.22 0.000% * 0.1244% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 48 40.81 +/- 9.47 0.000% * 0.0903% (0.28 0.02 0.02) = 0.000% QG1 VAL 122 - HE21 GLN 16 39.57 +/- 9.08 0.000% * 0.0905% (0.28 0.02 0.02) = 0.000% QG2 VAL 122 - HZ2 TRP 51 38.48 +/- 9.25 0.000% * 0.0375% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ILE 48 40.98 +/- 9.28 0.000% * 0.0569% (0.17 0.02 0.02) = 0.000% QG2 VAL 125 - HE21 GLN 16 44.59 +/-10.93 0.000% * 0.1118% (0.34 0.02 0.02) = 0.000% QG1 VAL 122 - HZ2 TRP 51 38.71 +/- 9.13 0.000% * 0.0273% (0.08 0.02 0.02) = 0.000% QG2 VAL 125 - HZ2 TRP 51 43.61 +/-10.74 0.000% * 0.0337% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 117 - HE21 GLN 16 36.16 +/- 7.52 0.000% * 0.0347% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 117 - HE21 GLN 16 36.43 +/- 7.32 0.000% * 0.0218% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 117 - HZ2 TRP 51 35.52 +/- 7.76 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 117 - HZ2 TRP 51 35.78 +/- 7.53 0.000% * 0.0066% (0.02 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 957 (8.11, 8.11, 114.03 ppm): 2 diagonal assignments: HN GLY 2 - HN GLY 2 (1.00) kept HE22 GLN 16 - HE22 GLN 16 (0.03) kept Reference assignment not found: HN HIS+ 3 - HN GLY 2 Peak 958 (4.36, 8.11, 114.03 ppm): 30 chemical-shift based assignments, quality = 0.972, support = 1.09, residual support = 14.0: * O HA MET 1 - HN GLY 2 2.45 +/- 0.41 80.989% * 50.5264% (1.00 1.00 1.47) = 97.173% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 6.054% * 12.3050% (0.04 6.79 708.91) = 1.769% kept HA TRP 51 - HE22 GLN 16 4.66 +/- 1.20 7.802% * 2.5917% (0.02 2.26 3.66) = 0.480% HA VAL 94 - HE22 GLN 16 6.93 +/- 1.83 3.404% * 4.0395% (0.05 1.75 8.03) = 0.326% HA VAL 73 - HE22 GLN 16 7.13 +/- 1.29 0.461% * 20.3779% (0.10 3.98 3.84) = 0.223% HA HIS+ 3 - HN GLY 2 5.24 +/- 0.42 1.152% * 0.9328% (0.92 0.02 0.02) = 0.026% HB3 HIS+ 4 - HN GLY 2 8.66 +/- 1.63 0.103% * 0.8441% (0.84 0.02 0.02) = 0.002% HA ALA 37 - HN GLY 2 35.28 +/-10.99 0.021% * 0.4531% (0.45 0.02 0.02) = 0.000% HA THR 38 - HN GLY 2 34.20 +/-10.82 0.003% * 0.6537% (0.65 0.02 0.02) = 0.000% HA VAL 73 - HN GLY 2 26.31 +/- 6.35 0.000% * 1.0055% (1.00 0.02 0.02) = 0.000% HA VAL 94 - HN GLY 2 26.29 +/- 6.43 0.001% * 0.4531% (0.45 0.02 0.02) = 0.000% HA1 GLY 26 - HE22 GLN 16 20.08 +/- 3.59 0.002% * 0.1008% (0.10 0.02 0.02) = 0.000% HA ASN 57 - HE22 GLN 16 15.47 +/- 2.31 0.002% * 0.0423% (0.04 0.02 0.02) = 0.000% HA2 GLY 26 - HE22 GLN 16 20.02 +/- 3.18 0.001% * 0.0950% (0.09 0.02 0.02) = 0.000% HA2 GLY 26 - HN GLY 2 30.74 +/- 8.42 0.000% * 0.9328% (0.92 0.02 0.02) = 0.000% HA1 GLY 26 - HN GLY 2 30.80 +/- 8.22 0.000% * 0.9905% (0.98 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 2 26.11 +/- 5.57 0.000% * 0.3561% (0.35 0.02 0.02) = 0.000% HB THR 61 - HE22 GLN 16 17.39 +/- 2.31 0.001% * 0.0541% (0.05 0.02 0.02) = 0.000% HA TRP 51 - HN GLY 2 26.43 +/- 5.87 0.000% * 0.2250% (0.22 0.02 0.02) = 0.000% HA LYS+ 60 - HE22 GLN 16 18.21 +/- 1.99 0.001% * 0.0541% (0.05 0.02 0.02) = 0.000% HB3 HIS+ 4 - HE22 GLN 16 20.99 +/- 3.37 0.000% * 0.0859% (0.09 0.02 0.02) = 0.000% HA THR 38 - HE22 GLN 16 20.93 +/- 3.24 0.000% * 0.0665% (0.07 0.02 0.02) = 0.000% HA MET 1 - HE22 GLN 16 25.35 +/- 5.37 0.000% * 0.1029% (0.10 0.02 0.02) = 0.000% HA HIS+ 3 - HE22 GLN 16 22.34 +/- 2.70 0.000% * 0.0950% (0.09 0.02 0.02) = 0.000% HA LYS+ 117 - HN GLY 2 41.55 +/-13.39 0.000% * 0.9905% (0.98 0.02 0.02) = 0.000% HA ALA 37 - HE22 GLN 16 22.30 +/- 3.44 0.000% * 0.0461% (0.05 0.02 0.02) = 0.000% HB THR 61 - HN GLY 2 33.76 +/- 6.60 0.000% * 0.5317% (0.53 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLY 2 34.47 +/- 6.96 0.000% * 0.5317% (0.53 0.02 0.02) = 0.000% HA ASN 57 - HN GLY 2 32.86 +/- 5.08 0.000% * 0.4154% (0.41 0.02 0.02) = 0.000% HA LYS+ 117 - HE22 GLN 16 35.07 +/- 7.00 0.000% * 0.1008% (0.10 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 959 (2.42, 8.11, 114.03 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 2.81, residual support = 243.0: * HB2 MET 1 - HN GLY 2 4.07 +/- 0.82 53.610% * 59.4315% (1.00 0.75 1.47) = 65.863% kept HD3 PRO 52 - HE22 GLN 16 4.15 +/- 0.65 46.269% * 35.6911% (0.07 6.79 708.91) = 34.137% kept HD3 PRO 52 - HN GLY 2 26.11 +/- 5.57 0.006% * 1.0329% (0.65 0.02 0.02) = 0.000% HG2 GLU- 45 - HE22 GLN 16 14.57 +/- 2.55 0.037% * 0.1399% (0.09 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 16 14.10 +/- 1.46 0.036% * 0.1218% (0.08 0.02 0.02) = 0.000% HG2 GLU- 45 - HN GLY 2 31.13 +/- 7.61 0.002% * 1.3747% (0.87 0.02 0.02) = 0.000% HG3 GLU- 45 - HN GLY 2 31.08 +/- 7.61 0.004% * 0.7714% (0.49 0.02 0.02) = 0.000% HG3 GLU- 45 - HE22 GLN 16 14.64 +/- 2.76 0.028% * 0.0785% (0.05 0.02 0.02) = 0.000% HB2 MET 1 - HE22 GLN 16 25.83 +/- 5.62 0.008% * 0.1613% (0.10 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLY 2 31.75 +/- 5.09 0.001% * 1.1967% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 960 (2.89, 7.63, 113.99 ppm): 8 chemical-shift based assignments, quality = 0.224, support = 8.09, residual support = 671.3: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 88.509% * 65.6494% (0.20 8.48 708.91) = 94.585% kept HA1 GLY 58 - HD21 ASN 57 6.03 +/- 1.06 10.203% * 32.5830% (0.63 1.33 14.72) = 5.412% kept HB2 HIS+ 98 - HE21 GLN 16 10.08 +/- 2.62 0.863% * 0.1641% (0.21 0.02 0.02) = 0.002% HE3 LYS+ 60 - HD21 ASN 57 11.88 +/- 2.21 0.310% * 0.1078% (0.14 0.02 0.02) = 0.001% HD3 PRO 52 - HD21 ASN 57 14.14 +/- 1.87 0.048% * 0.6578% (0.85 0.02 0.02) = 0.001% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.053% * 0.1155% (0.15 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD21 ASN 57 22.20 +/- 4.50 0.007% * 0.6970% (0.90 0.02 0.02) = 0.000% HE3 LYS+ 60 - HE21 GLN 16 19.50 +/- 1.95 0.007% * 0.0254% (0.03 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.03 A, kept. Peak 961 (6.96, 7.62, 113.99 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.04) kept Reference assignment not found: HD22 ASN 57 - HD21 ASN 57 Peak 962 (7.62, 7.62, 113.99 ppm): 2 diagonal assignments: * HD21 ASN 57 - HD21 ASN 57 (1.00) kept HE21 GLN 16 - HE21 GLN 16 (0.15) kept Peak 964 (2.90, 6.97, 113.99 ppm): 10 chemical-shift based assignments, quality = 0.0898, support = 8.16, residual support = 677.7: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 94.638% * 37.8633% (0.06 8.48 708.91) = 95.504% kept HA1 GLY 58 - HD22 ASN 57 7.26 +/- 1.00 2.867% * 58.7313% (0.64 1.33 14.72) = 4.489% kept HB2 HIS+ 98 - HE21 GLN 16 10.08 +/- 2.62 1.053% * 0.0873% (0.06 0.02 0.02) = 0.002% HE3 LYS+ 60 - HD22 ASN 57 12.61 +/- 2.36 0.209% * 0.4382% (0.31 0.02 0.02) = 0.002% HD3 PRO 52 - HD22 ASN 57 15.00 +/- 2.00 0.039% * 1.2133% (0.87 0.02 0.02) = 0.001% HG3 MET 97 - HE21 GLN 16 9.94 +/- 2.30 1.117% * 0.0263% (0.02 0.02 0.02) = 0.001% HB2 HIS+ 98 - HD22 ASN 57 22.95 +/- 4.57 0.007% * 1.1858% (0.85 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.058% * 0.0651% (0.05 0.02 0.02) = 0.000% HG3 MET 97 - HD22 ASN 57 22.48 +/- 3.48 0.003% * 0.3572% (0.26 0.02 0.02) = 0.000% HE3 LYS+ 60 - HE21 GLN 16 19.50 +/- 1.95 0.008% * 0.0323% (0.02 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.01 A, kept. Peak 965 (7.62, 6.97, 113.99 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.04) kept Reference assignment not found: HD21 ASN 57 - HD22 ASN 57 Peak 966 (6.97, 6.97, 113.99 ppm): 2 diagonal assignments: * HD22 ASN 57 - HD22 ASN 57 (1.00) kept HE21 GLN 16 - HE21 GLN 16 (0.01) kept Peak 972 (8.27, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 973 (4.32, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 974 (7.61, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 975 (3.65, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 976 (7.58, 7.59, 112.73 ppm): 2 diagonal assignments: * HD21 ASN 15 - HD21 ASN 15 (0.91) kept HE21 GLN 16 - HE21 GLN 16 (0.09) kept Peak 977 (4.78, 7.59, 112.73 ppm): 14 chemical-shift based assignments, quality = 0.905, support = 3.5, residual support = 59.0: * HA ASN 15 - HD21 ASN 15 4.05 +/- 0.66 38.585% * 81.7921% (0.98 3.16 16.80) = 92.158% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 55.612% * 3.7635% (0.02 8.48 708.91) = 6.112% kept HA ASN 15 - HE21 GLN 16 7.38 +/- 1.58 4.723% * 12.5248% (0.11 4.13 9.40) = 1.727% kept HA VAL 40 - HD21 ASN 15 21.85 +/- 6.33 1.012% * 0.0909% (0.17 0.02 0.02) = 0.003% HA LYS+ 113 - HD21 ASN 15 27.60 +/- 8.48 0.009% * 0.4504% (0.85 0.02 0.02) = 0.000% HD3 PRO 52 - HD21 ASN 15 12.45 +/- 2.01 0.038% * 0.0759% (0.14 0.02 0.02) = 0.000% HA PRO 116 - HD21 ASN 15 32.66 +/- 9.59 0.002% * 0.5146% (0.97 0.02 0.02) = 0.000% HA ASP- 115 - HD21 ASN 15 31.71 +/- 9.02 0.002% * 0.5146% (0.97 0.02 0.02) = 0.000% HA HIS+ 5 - HD21 ASN 15 20.95 +/- 5.09 0.006% * 0.0801% (0.15 0.02 0.02) = 0.000% HA LYS+ 113 - HE21 GLN 16 26.33 +/- 5.96 0.002% * 0.0527% (0.10 0.02 0.02) = 0.000% HA VAL 40 - HE21 GLN 16 19.57 +/- 3.17 0.005% * 0.0106% (0.02 0.02 0.02) = 0.000% HA PRO 116 - HE21 GLN 16 32.16 +/- 7.31 0.001% * 0.0602% (0.11 0.02 0.02) = 0.000% HA ASP- 115 - HE21 GLN 16 31.13 +/- 6.30 0.000% * 0.0602% (0.11 0.02 0.02) = 0.000% HA HIS+ 5 - HE21 GLN 16 21.81 +/- 3.21 0.002% * 0.0094% (0.02 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 978 (6.89, 7.59, 112.73 ppm): 6 chemical-shift based assignments, quality = 0.879, support = 1.96, residual support = 16.8: * O HD22 ASN 15 - HD21 ASN 15 1.73 +/- 0.00 99.979% * 97.5925% (0.88 1.96 16.80) = 100.000% kept QD PHE 21 - HD21 ASN 15 12.17 +/- 3.90 0.012% * 1.0882% (0.96 0.02 0.02) = 0.000% HD22 ASN 15 - HE21 GLN 16 9.91 +/- 1.61 0.008% * 0.1164% (0.10 0.02 9.40) = 0.000% QD PHE 21 - HE21 GLN 16 13.18 +/- 1.53 0.001% * 0.1272% (0.11 0.02 0.02) = 0.000% HD21 ASN 119 - HD21 ASN 15 39.69 +/-10.49 0.000% * 0.9630% (0.85 0.02 0.02) = 0.000% HD21 ASN 119 - HE21 GLN 16 39.57 +/- 8.47 0.000% * 0.1126% (0.10 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 979 (2.75, 7.59, 112.73 ppm): 16 chemical-shift based assignments, quality = 0.287, support = 4.68, residual support = 274.7: * O HB3 ASN 15 - HD21 ASN 15 3.20 +/- 0.63 53.066% * 47.5547% (0.40 2.45 16.80) = 61.919% kept HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 37.354% * 40.6783% (0.10 8.48 708.91) = 37.284% kept HB3 ASN 15 - HE21 GLN 16 8.26 +/- 1.70 4.548% * 6.1578% (0.05 2.72 9.40) = 0.687% HE3 LYS+ 20 - HD21 ASN 15 10.96 +/- 4.97 4.868% * 0.9104% (0.95 0.02 0.02) = 0.109% HB3 PHE 21 - HD21 ASN 15 14.23 +/- 4.21 0.067% * 0.7553% (0.79 0.02 0.02) = 0.001% HD3 PRO 52 - HD21 ASN 15 12.45 +/- 2.01 0.019% * 0.8208% (0.85 0.02 0.02) = 0.000% HE3 LYS+ 20 - HE21 GLN 16 12.28 +/- 2.49 0.047% * 0.1065% (0.11 0.02 0.02) = 0.000% HA1 GLY 58 - HD21 ASN 15 20.15 +/- 3.68 0.002% * 0.8895% (0.92 0.02 0.02) = 0.000% HB2 HIS+ 5 - HD21 ASN 15 22.49 +/- 4.99 0.002% * 0.9246% (0.96 0.02 0.02) = 0.000% HB3 HIS+ 6 - HD21 ASN 15 20.84 +/- 4.30 0.006% * 0.2352% (0.24 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.012% * 0.1040% (0.11 0.02 0.02) = 0.000% HB3 PHE 21 - HE21 GLN 16 15.70 +/- 1.77 0.007% * 0.0883% (0.09 0.02 0.02) = 0.000% HB3 ASP- 115 - HD21 ASN 15 32.34 +/- 8.87 0.000% * 0.5721% (0.59 0.02 0.02) = 0.000% HB2 HIS+ 5 - HE21 GLN 16 23.33 +/- 2.99 0.001% * 0.1081% (0.11 0.02 0.02) = 0.000% HB3 HIS+ 6 - HE21 GLN 16 21.55 +/- 3.14 0.001% * 0.0275% (0.03 0.02 0.02) = 0.000% HB3 ASP- 115 - HE21 GLN 16 31.81 +/- 6.34 0.000% * 0.0669% (0.07 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 980 (6.89, 6.90, 112.68 ppm): 1 diagonal assignment: * HD22 ASN 15 - HD22 ASN 15 (0.95) kept Peak 981 (7.58, 6.90, 112.68 ppm): 6 chemical-shift based assignments, quality = 0.879, support = 1.96, residual support = 16.8: * O T HD21 ASN 15 - HD22 ASN 15 1.73 +/- 0.00 99.990% * 98.2489% (0.88 10.00 1.96 16.80) = 100.000% kept T HE21 GLN 16 - HD22 ASN 15 9.91 +/- 1.61 0.008% * 0.8738% (0.77 10.00 0.02 9.40) = 0.000% HN LYS+ 78 - HD22 ASN 15 17.70 +/- 5.12 0.001% * 0.1096% (0.96 1.00 0.02 0.02) = 0.000% HN VAL 65 - HD22 ASN 15 21.40 +/- 4.69 0.000% * 0.0678% (0.59 1.00 0.02 0.02) = 0.000% HN ASP- 25 - HD22 ASN 15 20.03 +/- 5.00 0.000% * 0.0221% (0.19 1.00 0.02 0.02) = 0.000% T HD22 ASN 119 - HD22 ASN 15 40.27 +/-10.67 0.000% * 0.6779% (0.59 10.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 982 (2.79, 6.90, 112.68 ppm): 10 chemical-shift based assignments, quality = 0.403, support = 2.49, residual support = 16.8: * O HB3 ASN 15 - HD22 ASN 15 3.16 +/- 0.73 96.526% * 87.9292% (0.40 2.49 16.80) = 99.961% kept HE3 LYS+ 32 - HD22 ASN 15 14.68 +/- 4.76 3.182% * 0.9038% (0.52 0.02 0.02) = 0.034% HB3 ASN 89 - HD22 ASN 15 19.98 +/- 5.84 0.089% * 1.7140% (0.98 0.02 0.02) = 0.002% HD3 PRO 52 - HD22 ASN 15 12.49 +/- 1.57 0.094% * 1.5319% (0.87 0.02 0.02) = 0.002% HB2 LEU 90 - HD22 ASN 15 20.02 +/- 5.37 0.058% * 1.3755% (0.79 0.02 0.02) = 0.001% HB3 ASN 57 - HD22 ASN 15 21.88 +/- 3.99 0.016% * 1.6578% (0.95 0.02 0.02) = 0.000% HA1 GLY 58 - HD22 ASN 15 20.11 +/- 3.36 0.010% * 1.5328% (0.87 0.02 0.02) = 0.000% HA2 GLY 58 - HD22 ASN 15 20.41 +/- 3.43 0.009% * 1.1112% (0.63 0.02 0.02) = 0.000% HE3 LYS+ 111 - HD22 ASN 15 26.73 +/- 7.24 0.015% * 0.5860% (0.33 0.02 0.02) = 0.000% HB2 ASN 119 - HD22 ASN 15 39.67 +/-10.78 0.000% * 1.6578% (0.95 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 983 (4.77, 6.90, 112.68 ppm): 8 chemical-shift based assignments, quality = 0.819, support = 3.16, residual support = 16.8: * HA ASN 15 - HD22 ASN 15 3.91 +/- 0.69 99.433% * 97.3666% (0.82 3.16 16.80) = 99.999% kept HA VAL 40 - HD22 ASN 15 22.09 +/- 5.79 0.348% * 0.3035% (0.40 0.02 0.02) = 0.001% HD3 PRO 52 - HD22 ASN 15 12.49 +/- 1.57 0.169% * 0.1101% (0.15 0.02 0.02) = 0.000% HA LYS+ 113 - HD22 ASN 15 27.81 +/- 8.48 0.020% * 0.4180% (0.56 0.02 0.02) = 0.000% HA HIS+ 5 - HD22 ASN 15 20.72 +/- 5.09 0.023% * 0.2771% (0.37 0.02 0.02) = 0.000% HA ASP- 115 - HD22 ASN 15 31.94 +/- 9.03 0.004% * 0.6816% (0.91 0.02 0.02) = 0.000% HA PRO 116 - HD22 ASN 15 32.89 +/- 9.63 0.003% * 0.5912% (0.79 0.02 0.02) = 0.000% HA MET 118 - HD22 ASN 15 37.43 +/-10.37 0.001% * 0.2519% (0.33 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 984 (4.65, 6.90, 112.68 ppm): 5 chemical-shift based assignments, quality = 0.868, support = 0.02, residual support = 0.02: HA LYS+ 20 - HD22 ASN 15 11.28 +/- 3.73 54.659% * 32.8378% (0.98 0.02 0.02) = 78.807% kept HA ASP- 36 - HD22 ASN 15 21.84 +/- 5.66 8.645% * 25.1514% (0.75 0.02 0.02) = 9.547% kept HD3 PRO 52 - HD22 ASN 15 12.49 +/- 1.57 26.965% * 6.5073% (0.19 0.02 0.02) = 7.704% kept HA TYR 83 - HD22 ASN 15 18.28 +/- 4.62 9.688% * 9.1505% (0.27 0.02 0.02) = 3.892% kept HA LYS+ 120 - HD22 ASN 15 42.19 +/-11.54 0.043% * 26.3530% (0.79 0.02 0.02) = 0.050% Distance limit 5.50 A violated in 19 structures by 3.71 A, eliminated. Peak unassigned. Peak 985 (4.90, 6.90, 112.68 ppm): 5 chemical-shift based assignments, quality = 0.475, support = 0.02, residual support = 0.02: HA GLN 102 - HD22 ASN 15 14.21 +/- 4.74 16.985% * 27.7746% (0.67 0.02 0.02) = 30.789% kept HA HIS+ 98 - HD22 ASN 15 13.32 +/- 4.11 20.803% * 21.2734% (0.52 0.02 0.02) = 28.882% kept HA ILE 19 - HD22 ASN 15 9.56 +/- 3.32 50.567% * 8.0019% (0.19 0.02 0.02) = 26.408% kept HA SER 69 - HD22 ASN 15 14.92 +/- 4.71 8.741% * 15.1754% (0.37 0.02 0.02) = 8.658% kept HA ALA 33 - HD22 ASN 15 17.52 +/- 4.50 2.904% * 27.7746% (0.67 0.02 0.02) = 5.263% kept Distance limit 5.50 A violated in 13 structures by 2.10 A, eliminated. Peak unassigned. Peak 986 (8.23, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 987 (4.02, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 988 (2.78, 7.64, 112.59 ppm): 10 chemical-shift based assignments, quality = 0.0788, support = 8.38, residual support = 697.7: HD3 PRO 52 - HE21 GLN 16 3.60 +/- 0.93 92.734% * 80.1832% (0.08 8.48 708.91) = 98.391% kept HB3 ASN 15 - HE21 GLN 16 8.26 +/- 1.70 6.497% * 18.7011% (0.06 2.72 9.40) = 1.608% kept HE3 LYS+ 32 - HE21 GLN 16 14.81 +/- 3.67 0.557% * 0.0657% (0.03 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 16 13.65 +/- 1.39 0.056% * 0.1918% (0.08 0.02 0.02) = 0.000% HB2 LEU 90 - HE21 GLN 16 16.09 +/- 2.68 0.051% * 0.1205% (0.05 0.02 0.02) = 0.000% HB3 ASN 57 - HE21 GLN 16 15.69 +/- 2.64 0.027% * 0.2110% (0.09 0.02 0.02) = 0.000% HA2 GLY 58 - HE21 GLN 16 14.26 +/- 1.93 0.051% * 0.0875% (0.04 0.02 0.02) = 0.000% HB3 ASN 89 - HE21 GLN 16 17.16 +/- 2.02 0.018% * 0.1909% (0.08 0.02 0.02) = 0.000% HE3 LYS+ 111 - HE21 GLN 16 24.70 +/- 4.99 0.009% * 0.0373% (0.02 0.02 0.02) = 0.000% HB2 ASN 119 - HE21 GLN 16 39.31 +/- 8.76 0.000% * 0.2110% (0.09 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.09 A, kept. Peak 989 (6.87, 7.64, 112.59 ppm): 4 chemical-shift based assignments, quality = 0.0376, support = 0.02, residual support = 5.02: HD22 ASN 15 - HE21 GLN 16 9.91 +/- 1.61 73.974% * 10.8248% (0.02 0.02 9.40) = 53.277% kept QD PHE 21 - HE21 GLN 16 13.18 +/- 1.53 16.699% * 26.3305% (0.05 0.02 0.02) = 29.255% kept HZ PHE 21 - HE21 GLN 16 15.29 +/- 2.67 9.232% * 28.0833% (0.06 0.02 0.02) = 17.250% kept HD21 ASN 119 - HE21 GLN 16 39.57 +/- 8.47 0.095% * 34.7614% (0.07 0.02 0.02) = 0.219% Distance limit 2.78 A violated in 20 structures by 6.54 A, eliminated. Peak unassigned. Peak 990 (7.65, 7.64, 112.59 ppm): 1 diagonal assignment: HE21 GLN 16 - HE21 GLN 16 (0.06) kept Peak 991 (0.81, 7.64, 112.59 ppm): 12 chemical-shift based assignments, quality = 0.067, support = 4.23, residual support = 66.1: QD2 LEU 17 - HE21 GLN 16 3.73 +/- 1.16 38.953% * 59.7878% (0.08 4.76 71.67) = 69.666% kept QG1 VAL 94 - HE21 GLN 16 4.91 +/- 1.94 26.357% * 19.7347% (0.06 2.11 8.03) = 15.559% kept HG LEU 74 - HE21 GLN 16 4.13 +/- 0.76 26.466% * 18.6032% (0.03 3.99 101.50) = 14.728% kept QD2 LEU 67 - HE21 GLN 16 8.16 +/- 1.91 2.818% * 0.2868% (0.09 0.02 0.02) = 0.024% QG1 VAL 13 - HE21 GLN 16 5.34 +/- 0.63 4.073% * 0.1086% (0.03 0.02 1.90) = 0.013% QB ALA 93 - HE21 GLN 16 8.00 +/- 1.74 1.199% * 0.2595% (0.08 0.02 0.02) = 0.009% QD1 ILE 100 - HE21 GLN 16 10.12 +/- 1.86 0.108% * 0.1932% (0.06 0.02 0.02) = 0.001% QD2 LEU 90 - HE21 GLN 16 14.26 +/- 2.25 0.010% * 0.2738% (0.08 0.02 0.02) = 0.000% QD1 ILE 29 - HE21 GLN 16 14.74 +/- 1.88 0.010% * 0.0805% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 111 - HE21 GLN 16 23.08 +/- 4.80 0.002% * 0.2868% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 113 - HE21 GLN 16 26.73 +/- 6.40 0.002% * 0.2212% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 113 - HE21 GLN 16 27.20 +/- 6.58 0.001% * 0.1638% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 992 (2.79, 7.57, 112.23 ppm): 10 chemical-shift based assignments, quality = 0.922, support = 2.55, residual support = 9.28: * O HB2 ASN 119 - HD22 ASN 119 3.67 +/- 0.25 99.992% * 94.6406% (0.92 2.55 9.28) = 100.000% kept HE3 LYS+ 111 - HD22 ASN 119 23.25 +/- 3.75 0.004% * 0.3310% (0.41 0.02 0.02) = 0.000% HE3 LYS+ 32 - HD22 ASN 119 43.97 +/-12.95 0.001% * 0.4884% (0.61 0.02 0.02) = 0.000% HB3 ASN 57 - HD22 ASN 119 41.57 +/-11.67 0.001% * 0.7433% (0.92 0.02 0.02) = 0.000% HA2 GLY 58 - HD22 ASN 119 42.24 +/-11.60 0.001% * 0.5847% (0.73 0.02 0.02) = 0.000% HA1 GLY 58 - HD22 ASN 119 42.21 +/-11.16 0.000% * 0.7162% (0.89 0.02 0.02) = 0.000% HB3 ASN 15 - HD22 ASN 119 39.66 +/-10.01 0.000% * 0.2747% (0.34 0.02 0.02) = 0.000% HD3 PRO 52 - HD22 ASN 119 40.35 +/- 8.06 0.000% * 0.7190% (0.89 0.02 0.02) = 0.000% HB2 LEU 90 - HD22 ASN 119 45.31 +/- 9.11 0.000% * 0.6985% (0.87 0.02 0.02) = 0.000% HB3 ASN 89 - HD22 ASN 119 46.23 +/-10.29 0.000% * 0.8035% (1.00 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 993 (6.88, 7.57, 112.23 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 2.28, residual support = 9.28: O HD21 ASN 119 - HD22 ASN 119 1.73 +/- 0.00 100.000% * 98.3879% (1.00 2.28 9.28) = 100.000% kept QD PHE 21 - HD22 ASN 119 38.26 +/-11.56 0.000% * 0.8359% (0.96 0.02 0.02) = 0.000% HD22 ASN 15 - HD22 ASN 119 40.27 +/-10.67 0.000% * 0.5603% (0.65 0.02 0.02) = 0.000% HZ PHE 21 - HD22 ASN 119 43.93 +/-13.51 0.000% * 0.2160% (0.25 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 994 (7.57, 7.57, 112.23 ppm): 1 diagonal assignment: * HD22 ASN 119 - HD22 ASN 119 (1.00) kept Peak 995 (4.68, 7.57, 112.23 ppm): 7 chemical-shift based assignments, quality = 0.941, support = 1.0, residual support = 8.72: * HA ASN 119 - HD22 ASN 119 4.58 +/- 0.55 78.694% * 72.9678% (1.00 0.99 9.28) = 92.350% kept HA LYS+ 120 - HD22 ASN 119 6.44 +/- 1.06 21.301% * 22.3291% (0.25 1.21 1.93) = 7.649% kept HA GLN 16 - HD22 ASN 119 39.76 +/- 8.80 0.001% * 1.4267% (0.96 0.02 0.02) = 0.000% HA THR 61 - HD22 ASN 119 45.75 +/-11.59 0.001% * 1.4652% (0.99 0.02 0.02) = 0.000% HA TYR 83 - HD22 ASN 119 40.32 +/- 8.35 0.001% * 1.1298% (0.76 0.02 0.02) = 0.000% HA ASP- 36 - HD22 ASN 119 48.22 +/-15.54 0.001% * 0.4110% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HD22 ASN 119 40.35 +/- 8.06 0.001% * 0.2704% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 996 (7.59, 8.15, 110.39 ppm): 6 chemical-shift based assignments, quality = 0.96, support = 2.86, residual support = 4.9: * T HN LYS+ 78 - HN SER 77 3.54 +/- 0.54 99.501% * 98.9993% (0.96 10.00 2.86 4.90) = 99.997% kept T HE21 GLN 16 - HN SER 77 10.35 +/- 2.07 0.353% * 0.7860% (0.76 10.00 0.02 0.02) = 0.003% HD21 ASN 15 - HN SER 77 15.81 +/- 4.15 0.066% * 0.1026% (1.00 1.00 0.02 0.02) = 0.000% HN VAL 65 - HN SER 77 19.77 +/- 4.43 0.077% * 0.0350% (0.34 1.00 0.02 0.02) = 0.000% HN ASP- 25 - HN SER 77 26.96 +/- 5.65 0.003% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% HD22 ASN 119 - HN SER 77 37.57 +/- 8.19 0.001% * 0.0350% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.06 A, kept. Peak 997 (8.15, 8.15, 110.39 ppm): 1 diagonal assignment: * HN SER 77 - HN SER 77 (0.96) kept Peak 998 (4.49, 8.15, 110.39 ppm): 12 chemical-shift based assignments, quality = 0.869, support = 2.92, residual support = 5.08: O HA SER 77 - HN SER 77 2.44 +/- 0.20 88.221% * 70.7035% (0.86 3.01 5.32) = 95.428% kept * O HA ASN 76 - HN SER 77 3.51 +/- 0.08 11.031% * 27.0788% (1.00 1.00 0.02) = 4.570% kept HA VAL 73 - HN SER 77 7.59 +/- 1.55 0.304% * 0.2624% (0.48 0.02 0.30) = 0.001% HA ALA 103 - HN SER 77 9.96 +/- 2.62 0.155% * 0.2033% (0.37 0.02 0.02) = 0.000% HA ILE 100 - HN SER 77 10.41 +/- 3.87 0.148% * 0.1206% (0.22 0.02 0.02) = 0.000% HA LYS+ 55 - HN SER 77 13.92 +/- 3.32 0.042% * 0.2636% (0.48 0.02 0.02) = 0.000% HA ILE 101 - HN SER 77 10.36 +/- 2.91 0.067% * 0.1072% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 77 10.18 +/- 1.23 0.029% * 0.1495% (0.27 0.02 0.02) = 0.000% HA PRO 86 - HN SER 77 16.00 +/- 2.02 0.002% * 0.1506% (0.28 0.02 0.02) = 0.000% HB THR 46 - HN SER 77 20.64 +/- 3.17 0.001% * 0.2636% (0.48 0.02 0.02) = 0.000% HA LYS+ 32 - HN SER 77 22.93 +/- 3.22 0.000% * 0.1847% (0.34 0.02 0.02) = 0.000% HA CYS 123 - HN SER 77 46.53 +/- 9.94 0.000% * 0.5123% (0.94 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 999 (2.83, 8.15, 110.39 ppm): 6 chemical-shift based assignments, quality = 0.888, support = 0.0199, residual support = 0.0199: HD3 PRO 52 - HN SER 77 10.18 +/- 1.23 82.825% * 22.4040% (0.91 0.02 0.02) = 87.322% kept HA1 GLY 58 - HN SER 77 17.34 +/- 3.48 9.506% * 20.1130% (0.82 0.02 0.02) = 8.998% kept HE3 LYS+ 111 - HN SER 77 21.84 +/- 6.15 4.729% * 7.5637% (0.31 0.02 0.02) = 1.683% kept HB3 HIS+ 3 - HN SER 77 26.18 +/- 6.56 1.383% * 23.6499% (0.96 0.02 0.02) = 1.539% kept HE3 LYS+ 32 - HN SER 77 21.80 +/- 3.37 1.385% * 4.2917% (0.17 0.02 0.02) = 0.280% HB3 ASN 119 - HN SER 77 37.22 +/- 8.23 0.172% * 21.9777% (0.89 0.02 0.02) = 0.177% Distance limit 4.32 A violated in 20 structures by 5.42 A, eliminated. Peak unassigned. Peak 1000 (3.91, 8.15, 110.39 ppm): 13 chemical-shift based assignments, quality = 0.787, support = 1.8, residual support = 5.32: * O HB2 SER 77 - HN SER 77 3.15 +/- 0.47 35.547% * 69.2374% (1.00 1.95 5.32) = 59.347% kept O HB3 SER 77 - HN SER 77 2.80 +/- 0.51 62.046% * 27.1574% (0.48 1.57 5.32) = 40.631% kept HA LEU 74 - HN SER 77 6.11 +/- 1.24 1.671% * 0.3454% (0.48 0.02 0.02) = 0.014% HB THR 96 - HN SER 77 12.23 +/- 3.13 0.568% * 0.4018% (0.56 0.02 0.02) = 0.006% HA THR 96 - HN SER 77 12.56 +/- 3.10 0.115% * 0.7034% (0.99 0.02 0.02) = 0.002% HD3 PRO 52 - HN SER 77 10.18 +/- 1.23 0.039% * 0.4756% (0.67 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 77 20.74 +/- 3.86 0.003% * 0.5930% (0.83 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 77 15.20 +/- 2.88 0.007% * 0.1770% (0.25 0.02 0.02) = 0.000% HA ILE 48 - HN SER 77 16.27 +/- 2.79 0.003% * 0.1955% (0.27 0.02 0.02) = 0.000% HD2 PRO 116 - HN SER 77 28.10 +/- 6.23 0.000% * 0.1404% (0.20 0.02 0.02) = 0.000% HB3 CYS 121 - HN SER 77 42.29 +/- 8.98 0.000% * 0.2663% (0.37 0.02 0.02) = 0.000% HA VAL 122 - HN SER 77 44.18 +/- 9.93 0.000% * 0.1973% (0.28 0.02 0.02) = 0.000% HA VAL 125 - HN SER 77 51.16 +/-11.04 0.000% * 0.1095% (0.15 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1001 (4.10, 8.15, 110.39 ppm): 8 chemical-shift based assignments, quality = 0.693, support = 0.0197, residual support = 0.0197: HA VAL 105 - HN SER 77 9.55 +/- 3.91 36.608% * 18.4028% (0.86 0.02 0.02) = 52.684% kept HD3 PRO 52 - HN SER 77 10.18 +/- 1.23 19.000% * 11.2693% (0.53 0.02 0.02) = 16.745% kept HB THR 106 - HN SER 77 10.87 +/- 4.22 19.908% * 7.9624% (0.37 0.02 0.02) = 12.396% kept HA ALA 70 - HN SER 77 13.64 +/- 2.53 4.842% * 21.0276% (0.99 0.02 0.02) = 7.961% kept HA ARG+ 53 - HN SER 77 10.90 +/- 2.44 16.334% * 5.8987% (0.28 0.02 0.02) = 7.535% kept HA LYS+ 63 - HN SER 77 21.82 +/- 4.76 1.936% * 7.9624% (0.37 0.02 0.02) = 1.205% kept HA LYS+ 44 - HN SER 77 20.74 +/- 3.86 0.682% * 14.6090% (0.69 0.02 0.02) = 0.779% HA THR 46 - HN SER 77 19.36 +/- 3.02 0.690% * 12.8678% (0.60 0.02 0.02) = 0.695% Distance limit 4.64 A violated in 19 structures by 2.28 A, eliminated. Peak unassigned. Peak 1002 (2.38, 8.15, 110.39 ppm): 5 chemical-shift based assignments, quality = 0.637, support = 0.02, residual support = 0.02: HD3 PRO 52 - HN SER 77 10.18 +/- 1.23 73.759% * 20.9128% (0.62 0.02 0.02) = 71.649% kept HG2 GLU- 18 - HN SER 77 14.66 +/- 3.33 14.867% * 23.1737% (0.68 0.02 0.02) = 16.003% kept HA1 GLY 58 - HN SER 77 17.34 +/- 3.48 8.285% * 22.6204% (0.67 0.02 0.02) = 8.705% kept HB3 ASP- 28 - HN SER 77 20.50 +/- 4.71 3.021% * 25.7822% (0.76 0.02 0.02) = 3.618% kept HB2 CYS 121 - HN SER 77 42.10 +/- 8.94 0.067% * 7.5109% (0.22 0.02 0.02) = 0.023% Distance limit 4.96 A violated in 20 structures by 4.52 A, eliminated. Peak unassigned. Peak 1003 (2.17, 8.15, 110.39 ppm): 12 chemical-shift based assignments, quality = 0.575, support = 1.5, residual support = 3.58: HB3 LYS+ 78 - HN SER 77 5.68 +/- 0.67 20.419% * 47.0959% (0.45 1.89 4.90) = 70.786% kept HG2 PRO 104 - HN SER 77 7.63 +/- 2.59 8.848% * 36.3305% (0.99 0.66 0.42) = 23.663% kept HB3 PRO 104 - HN SER 77 8.99 +/- 2.59 3.328% * 11.3123% (0.56 0.36 0.42) = 2.771% kept HB3 GLU- 75 - HN SER 77 4.59 +/- 0.70 57.047% * 0.5195% (0.46 0.02 0.02) = 2.181% kept HB2 ASP- 82 - HN SER 77 7.66 +/- 1.43 4.873% * 0.8508% (0.76 0.02 0.02) = 0.305% HG3 GLN 16 - HN SER 77 11.43 +/- 3.05 1.577% * 1.0745% (0.96 0.02 0.02) = 0.125% HG2 GLN 102 - HN SER 77 10.83 +/- 3.27 1.008% * 0.8915% (0.80 0.02 0.02) = 0.066% HG2 GLN 16 - HN SER 77 11.63 +/- 2.86 0.962% * 0.6753% (0.60 0.02 0.02) = 0.048% HD3 PRO 52 - HN SER 77 10.18 +/- 1.23 0.873% * 0.5170% (0.46 0.02 0.02) = 0.033% HG3 GLN 102 - HN SER 77 10.74 +/- 2.93 0.802% * 0.2776% (0.25 0.02 0.02) = 0.016% HA1 GLY 58 - HN SER 77 17.34 +/- 3.48 0.264% * 0.3046% (0.27 0.02 0.02) = 0.006% HG2 MET 126 - HN SER 77 55.89 +/-10.89 0.000% * 0.1507% (0.13 0.02 0.02) = 0.000% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 1004 (6.64, 7.37, 110.14 ppm): 2 chemical-shift based assignments, quality = 0.975, support = 1.0, residual support = 17.2: O HE21 GLN 102 - HE22 GLN 102 1.73 +/- 0.00 99.992% * 98.0296% (0.98 1.00 17.18) = 100.000% kept HE21 GLN 102 - HE ARG+ 53 11.02 +/- 3.28 0.008% * 1.9704% (0.98 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1005 (2.23, 7.37, 110.14 ppm): 26 chemical-shift based assignments, quality = 0.644, support = 2.73, residual support = 47.2: HD3 PRO 52 - HE ARG+ 53 5.54 +/- 1.12 24.390% * 39.2517% (0.51 3.56 48.36) = 57.840% kept HB3 PRO 52 - HE ARG+ 53 6.33 +/- 1.76 19.279% * 32.7830% (0.90 1.71 48.36) = 38.185% kept HG3 GLU- 54 - HE ARG+ 53 6.13 +/- 1.95 29.532% * 1.6791% (0.14 0.58 27.12) = 2.996% kept HD3 PRO 52 - HE22 GLN 102 11.26 +/- 1.78 0.415% * 20.2634% (0.51 1.85 0.02) = 0.508% HG3 GLU- 75 - HE22 GLN 102 11.39 +/- 3.15 4.149% * 0.4256% (0.99 0.02 0.02) = 0.107% HB2 GLU- 50 - HE22 GLN 102 14.68 +/- 4.03 4.965% * 0.2415% (0.56 0.02 0.02) = 0.072% HB3 PRO 52 - HE22 GLN 102 11.82 +/- 2.92 2.637% * 0.3825% (0.89 0.02 0.02) = 0.061% HB2 GLU- 50 - HE ARG+ 53 9.20 +/- 2.59 3.888% * 0.2427% (0.57 0.02 0.02) = 0.057% HG2 GLU- 56 - HE ARG+ 53 10.67 +/- 2.44 1.793% * 0.3845% (0.90 0.02 0.02) = 0.042% HG2 GLU- 56 - HE22 GLN 102 14.53 +/- 5.50 1.431% * 0.3825% (0.89 0.02 0.02) = 0.033% HG3 GLU- 75 - HE ARG+ 53 11.60 +/- 3.06 1.242% * 0.4277% (1.00 0.02 0.02) = 0.032% HG3 GLU- 107 - HE22 GLN 102 11.58 +/- 3.47 1.938% * 0.2587% (0.60 0.02 0.02) = 0.030% HA1 GLY 58 - HE ARG+ 53 10.14 +/- 2.71 1.526% * 0.1658% (0.39 0.02 0.02) = 0.015% HA1 GLY 58 - HE22 GLN 102 15.39 +/- 5.17 0.586% * 0.1650% (0.38 0.02 0.02) = 0.006% HG3 GLU- 54 - HE22 GLN 102 12.35 +/- 3.85 1.392% * 0.0577% (0.13 0.02 0.02) = 0.005% HG3 GLU- 109 - HE22 GLN 102 15.25 +/- 4.17 0.360% * 0.1912% (0.45 0.02 0.02) = 0.004% HG3 GLU- 107 - HE ARG+ 53 16.48 +/- 4.05 0.132% * 0.2600% (0.61 0.02 0.02) = 0.002% HB VAL 80 - HE ARG+ 53 16.58 +/- 3.79 0.143% * 0.2255% (0.53 0.02 0.02) = 0.002% HG3 GLU- 10 - HE ARG+ 53 17.82 +/- 4.20 0.081% * 0.3957% (0.92 0.02 0.02) = 0.002% HB VAL 80 - HE22 GLN 102 16.72 +/- 2.84 0.066% * 0.2244% (0.52 0.02 0.02) = 0.001% HG3 GLU- 10 - HE22 GLN 102 19.07 +/- 4.65 0.033% * 0.3937% (0.92 0.02 0.02) = 0.001% HG3 GLU- 109 - HE ARG+ 53 20.12 +/- 3.81 0.019% * 0.1922% (0.45 0.02 0.02) = 0.000% HG3 MET 118 - HE ARG+ 53 36.48 +/- 9.78 0.001% * 0.3433% (0.80 0.02 0.02) = 0.000% HG3 MET 118 - HE22 GLN 102 32.44 +/- 7.40 0.001% * 0.3415% (0.80 0.02 0.02) = 0.000% HG3 MET 126 - HE22 GLN 102 53.08 +/-10.35 0.000% * 0.1601% (0.37 0.02 0.02) = 0.000% HG3 MET 126 - HE ARG+ 53 57.14 +/-12.44 0.000% * 0.1609% (0.38 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 1 structures by 0.07 A, kept. Peak 1006 (2.08, 7.37, 110.14 ppm): 26 chemical-shift based assignments, quality = 0.515, support = 1.92, residual support = 15.8: * O HG3 ARG+ 53 - HE ARG+ 53 2.76 +/- 0.44 91.504% * 26.7347% (0.53 1.74 12.41) = 90.476% kept HD3 PRO 52 - HE ARG+ 53 5.54 +/- 1.12 6.027% * 42.3578% (0.41 3.56 48.36) = 9.441% kept HD3 PRO 52 - HE22 GLN 102 11.26 +/- 1.78 0.060% * 21.8669% (0.41 1.85 0.02) = 0.048% HB3 GLU- 75 - HE ARG+ 53 10.51 +/- 3.40 0.833% * 0.5719% (0.98 0.02 0.02) = 0.018% HB3 GLU- 75 - HE22 GLN 102 10.68 +/- 3.15 0.419% * 0.5691% (0.98 0.02 0.02) = 0.009% HG3 ARG+ 53 - HE22 GLN 102 9.59 +/- 2.61 0.365% * 0.3049% (0.52 0.02 0.02) = 0.004% HG3 GLU- 56 - HE22 GLN 102 14.71 +/- 5.74 0.346% * 0.1147% (0.20 0.02 0.02) = 0.001% HB2 LYS+ 110 - HE22 GLN 102 16.17 +/- 4.47 0.034% * 0.5593% (0.96 0.02 0.02) = 0.001% HG3 GLU- 56 - HE ARG+ 53 10.94 +/- 2.09 0.147% * 0.1153% (0.20 0.02 0.02) = 0.001% HA1 GLY 58 - HE ARG+ 53 10.14 +/- 2.71 0.159% * 0.0984% (0.17 0.02 0.02) = 0.001% HB VAL 65 - HE ARG+ 53 14.45 +/- 2.83 0.020% * 0.3533% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 110 - HE22 GLN 102 17.80 +/- 4.86 0.011% * 0.5744% (0.99 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 102 15.39 +/- 5.17 0.058% * 0.0979% (0.17 0.02 0.02) = 0.000% HB2 LEU 43 - HE ARG+ 53 17.92 +/- 2.92 0.005% * 0.5510% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 110 - HE ARG+ 53 20.79 +/- 4.35 0.002% * 0.5621% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 110 - HE ARG+ 53 22.01 +/- 5.43 0.001% * 0.5773% (0.99 0.02 0.02) = 0.000% HB3 LEU 43 - HE ARG+ 53 18.26 +/- 2.97 0.005% * 0.1297% (0.22 0.02 0.02) = 0.000% HB VAL 65 - HE22 GLN 102 20.52 +/- 3.34 0.002% * 0.3515% (0.60 0.02 0.02) = 0.000% HB2 LEU 43 - HE22 GLN 102 22.73 +/- 4.18 0.001% * 0.5482% (0.94 0.02 0.02) = 0.000% HB VAL 87 - HE ARG+ 53 24.89 +/- 4.07 0.000% * 0.3768% (0.65 0.02 0.02) = 0.000% HB3 LEU 43 - HE22 GLN 102 23.06 +/- 4.01 0.001% * 0.1290% (0.22 0.02 0.02) = 0.000% HB VAL 87 - HE22 GLN 102 27.84 +/- 3.84 0.000% * 0.3749% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 120 - HE22 GLN 102 37.67 +/- 7.80 0.000% * 0.5027% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 120 - HE ARG+ 53 41.62 +/-10.35 0.000% * 0.5052% (0.87 0.02 0.02) = 0.000% HB VAL 125 - HE22 GLN 102 48.57 +/-10.95 0.000% * 0.5350% (0.92 0.02 0.02) = 0.000% HB VAL 125 - HE ARG+ 53 52.55 +/-13.01 0.000% * 0.5377% (0.92 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 1007 (7.36, 7.37, 110.14 ppm): 2 diagonal assignments: * HE22 GLN 102 - HE22 GLN 102 (0.99) kept HE ARG+ 53 - HE ARG+ 53 (0.97) kept Peak 1008 (1.71, 7.37, 110.14 ppm): 8 chemical-shift based assignments, quality = 0.198, support = 3.48, residual support = 46.6: HD3 PRO 52 - HE ARG+ 53 5.54 +/- 1.12 57.354% * 60.8958% (0.20 3.56 48.36) = 96.406% kept HD3 PRO 52 - HE22 GLN 102 11.26 +/- 1.78 2.645% * 31.4370% (0.20 1.85 0.02) = 2.295% kept HB2 GLN 16 - HE ARG+ 53 8.73 +/- 2.48 9.893% * 1.6678% (0.98 0.02 0.02) = 0.455% HB ILE 48 - HE ARG+ 53 10.09 +/- 2.58 7.860% * 1.4759% (0.87 0.02 0.02) = 0.320% HB3 GLU- 50 - HE ARG+ 53 8.80 +/- 2.13 12.650% * 0.6995% (0.41 0.02 0.02) = 0.244% HB2 GLN 16 - HE22 GLN 102 11.64 +/- 3.46 3.442% * 1.6595% (0.98 0.02 0.02) = 0.158% HB3 GLU- 50 - HE22 GLN 102 14.12 +/- 3.90 6.006% * 0.6960% (0.41 0.02 0.02) = 0.115% HB ILE 48 - HE22 GLN 102 16.32 +/- 3.05 0.151% * 1.4685% (0.86 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 5 structures by 0.39 A, kept. Peak 1009 (8.32, 8.32, 110.11 ppm): 1 diagonal assignment: * HN GLY 114 - HN GLY 114 (0.96) kept Peak 1010 (4.25, 8.32, 110.11 ppm): 18 chemical-shift based assignments, quality = 0.999, support = 1.0, residual support = 1.0: * O HA2 GLY 114 - HN GLY 114 2.60 +/- 0.25 99.989% * 82.9515% (1.00 1.00 1.00) = 100.000% kept HA LYS+ 108 - HN GLY 114 15.22 +/- 2.55 0.006% * 1.4879% (0.90 0.02 0.02) = 0.000% HA VAL 65 - HN GLY 114 35.29 +/- 8.30 0.002% * 0.8075% (0.49 0.02 0.02) = 0.000% HA GLU- 56 - HN GLY 114 29.61 +/- 6.22 0.000% * 1.6262% (0.98 0.02 0.02) = 0.000% HA GLU- 75 - HN GLY 114 26.92 +/- 5.49 0.000% * 1.3857% (0.83 0.02 0.02) = 0.000% HA HIS+ 4 - HN GLY 114 32.23 +/-11.56 0.000% * 1.6262% (0.98 0.02 0.02) = 0.000% HA HIS+ 8 - HN GLY 114 31.19 +/-11.74 0.000% * 0.8075% (0.49 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLY 114 31.40 +/- 7.65 0.000% * 0.6820% (0.41 0.02 0.02) = 0.000% HA PRO 59 - HN GLY 114 32.55 +/- 8.40 0.000% * 1.4391% (0.87 0.02 0.02) = 0.000% HA GLU- 18 - HN GLY 114 29.34 +/- 6.92 0.000% * 1.5694% (0.94 0.02 0.02) = 0.000% HA GLU- 54 - HN GLY 114 28.07 +/- 6.53 0.000% * 0.6227% (0.37 0.02 0.02) = 0.000% HA PRO 52 - HN GLY 114 28.86 +/- 5.85 0.000% * 0.6820% (0.41 0.02 0.02) = 0.000% HA VAL 73 - HN GLY 114 27.95 +/- 4.65 0.000% * 0.8719% (0.52 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLY 114 30.85 +/- 7.00 0.000% * 0.8729% (0.53 0.02 0.02) = 0.000% HA SER 85 - HN GLY 114 32.94 +/- 7.37 0.000% * 0.6820% (0.41 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 114 28.54 +/- 5.30 0.000% * 0.6970% (0.42 0.02 0.02) = 0.000% HA SER 49 - HN GLY 114 32.81 +/- 7.53 0.000% * 0.5659% (0.34 0.02 0.02) = 0.000% HA ALA 91 - HN GLY 114 34.14 +/- 5.41 0.000% * 0.6227% (0.37 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1011 (4.78, 8.32, 110.11 ppm): 6 chemical-shift based assignments, quality = 0.903, support = 1.24, residual support = 1.1: * O HA LYS+ 113 - HN GLY 114 2.76 +/- 0.42 92.990% * 38.6675% (0.90 1.20 1.20) = 90.706% kept HA ASP- 115 - HN GLY 114 4.59 +/- 0.38 6.163% * 59.6769% (0.98 1.69 0.13) = 9.279% kept HA PRO 116 - HN GLY 114 6.49 +/- 0.71 0.846% * 0.7188% (1.00 0.02 0.24) = 0.015% HA ASN 15 - HN GLY 114 29.12 +/- 7.71 0.000% * 0.7204% (1.00 0.02 0.02) = 0.000% HA VAL 40 - HN GLY 114 38.45 +/-11.13 0.001% * 0.1112% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 114 28.54 +/- 5.30 0.000% * 0.1051% (0.15 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1012 (3.89, 8.32, 110.11 ppm): 12 chemical-shift based assignments, quality = 0.8, support = 0.237, residual support = 0.237: HD2 PRO 116 - HN GLY 114 3.91 +/- 0.55 99.981% * 63.5980% (0.80 0.24 0.24) = 99.999% kept HD2 PRO 86 - HN GLY 114 34.43 +/- 7.76 0.002% * 5.8097% (0.87 0.02 0.02) = 0.000% HB2 SER 77 - HN GLY 114 26.58 +/- 6.38 0.003% * 3.5238% (0.53 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLY 114 35.33 +/- 8.64 0.002% * 5.1253% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 114 28.54 +/- 5.30 0.001% * 4.5717% (0.68 0.02 0.02) = 0.000% HB3 SER 77 - HN GLY 114 26.62 +/- 5.90 0.002% * 2.1886% (0.33 0.02 0.02) = 0.000% HA THR 96 - HN GLY 114 30.36 +/- 5.97 0.002% * 3.0028% (0.45 0.02 0.02) = 0.000% HB2 SER 85 - HN GLY 114 33.80 +/- 7.66 0.001% * 3.0028% (0.45 0.02 0.02) = 0.000% HA VAL 125 - HN GLY 114 32.55 +/- 4.60 0.001% * 4.8635% (0.73 0.02 0.02) = 0.000% HB3 SER 88 - HN GLY 114 36.57 +/- 8.21 0.003% * 0.9064% (0.14 0.02 0.02) = 0.000% HA ILE 48 - HN GLY 114 32.19 +/- 6.78 0.001% * 2.2344% (0.33 0.02 0.02) = 0.000% HA VAL 87 - HN GLY 114 36.48 +/- 8.61 0.002% * 1.1730% (0.17 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1013 (4.89, 8.32, 110.11 ppm): 5 chemical-shift based assignments, quality = 0.414, support = 0.02, residual support = 0.02: HA GLN 102 - HN GLY 114 23.19 +/- 4.98 40.749% * 17.5772% (0.37 0.02 0.02) = 40.253% kept HA SER 69 - HN GLY 114 32.05 +/- 5.88 8.912% * 32.1704% (0.69 0.02 0.02) = 16.112% kept HA HIS+ 98 - HN GLY 114 26.78 +/- 6.89 24.398% * 11.6781% (0.25 0.02 0.02) = 16.012% kept HA ALA 33 - HN GLY 114 34.28 +/-11.62 15.545% * 17.5772% (0.37 0.02 0.02) = 15.356% kept HA ILE 19 - HN GLY 114 29.77 +/- 8.08 10.396% * 20.9970% (0.45 0.02 0.02) = 12.267% kept Distance limit 5.08 A violated in 20 structures by 13.64 A, eliminated. Peak unassigned. Peak 1014 (8.39, 8.40, 109.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1015 (2.66, 8.40, 109.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1016 (8.47, 8.47, 109.53 ppm): 1 diagonal assignment: * HN GLY 92 - HN GLY 92 (0.98) kept Peak 1017 (4.22, 8.47, 109.53 ppm): 18 chemical-shift based assignments, quality = 0.667, support = 0.0199, residual support = 0.0199: HA VAL 73 - HN GLY 92 9.30 +/- 2.89 30.238% * 3.0739% (0.33 0.02 0.02) = 18.503% kept HB3 HIS+ 14 - HN GLY 92 15.84 +/- 5.30 8.000% * 8.3972% (0.89 0.02 0.02) = 13.373% kept HB3 SER 49 - HN GLY 92 14.11 +/- 3.90 6.577% * 9.2803% (0.99 0.02 0.02) = 12.150% kept HA GLU- 12 - HN GLY 92 16.96 +/- 5.56 5.431% * 9.3424% (0.99 0.02 0.02) = 10.100% kept HD3 PRO 52 - HN GLY 92 10.37 +/- 1.56 11.460% * 4.1644% (0.44 0.02 0.02) = 9.501% kept HA ASP- 82 - HN GLY 92 13.78 +/- 3.94 7.324% * 5.3010% (0.56 0.02 0.02) = 7.728% kept HA ALA 11 - HN GLY 92 18.69 +/- 5.56 4.129% * 9.0361% (0.96 0.02 0.02) = 7.426% kept HA SER 49 - HN GLY 92 13.77 +/- 3.63 5.752% * 6.0571% (0.64 0.02 0.02) = 6.936% kept HA GLU- 54 - HN GLY 92 15.17 +/- 3.32 5.145% * 5.6790% (0.60 0.02 0.02) = 5.816% kept HA GLU- 64 - HN GLY 92 16.23 +/- 5.17 6.659% * 2.8899% (0.31 0.02 0.02) = 3.831% kept HA PRO 59 - HN GLY 92 18.05 +/- 4.67 5.080% * 1.6398% (0.17 0.02 0.02) = 1.658% kept HA ALA 42 - HN GLY 92 19.02 +/- 4.46 0.777% * 9.0361% (0.96 0.02 0.02) = 1.398% kept HA LYS+ 44 - HN GLY 92 16.99 +/- 4.78 2.891% * 1.8349% (0.19 0.02 0.02) = 1.056% kept HA HIS+ 8 - HN GLY 92 22.86 +/- 5.61 0.229% * 4.5575% (0.48 0.02 0.02) = 0.207% HA GLU- 109 - HN GLY 92 24.44 +/- 4.76 0.119% * 7.8208% (0.83 0.02 0.02) = 0.185% HA LYS+ 110 - HN GLY 92 26.62 +/- 4.54 0.050% * 9.1778% (0.98 0.02 0.02) = 0.091% HA LYS+ 108 - HN GLY 92 23.51 +/- 4.83 0.139% * 1.4447% (0.15 0.02 0.02) = 0.040% HA MET 126 - HN GLY 92 59.97 +/-12.37 0.001% * 1.2672% (0.13 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 17 structures by 2.68 A, eliminated. Peak unassigned. Peak 1018 (3.81, 8.47, 109.53 ppm): 9 chemical-shift based assignments, quality = 0.484, support = 2.6, residual support = 10.3: O HA2 GLY 92 - HN GLY 92 2.91 +/- 0.03 99.314% * 91.6264% (0.48 2.60 10.32) = 99.993% kept HA ILE 48 - HN GLY 92 13.59 +/- 4.29 0.381% * 0.9850% (0.68 0.02 0.02) = 0.004% HD3 PRO 52 - HN GLY 92 10.37 +/- 1.56 0.120% * 1.0727% (0.74 0.02 0.02) = 0.001% HA VAL 13 - HN GLY 92 14.77 +/- 4.55 0.142% * 0.4931% (0.34 0.02 0.02) = 0.001% HA GLU- 45 - HN GLY 92 15.75 +/- 4.00 0.022% * 1.4327% (0.99 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLY 92 16.99 +/- 4.78 0.017% * 0.5598% (0.39 0.02 0.02) = 0.000% HB3 SER 41 - HN GLY 92 20.74 +/- 5.44 0.003% * 1.4423% (0.99 0.02 0.02) = 0.000% HD3 PRO 112 - HN GLY 92 28.79 +/- 4.59 0.000% * 1.3950% (0.96 0.02 0.02) = 0.000% HD3 PRO 116 - HN GLY 92 36.86 +/- 5.95 0.000% * 0.9929% (0.68 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1019 (3.96, 8.47, 109.53 ppm): 7 chemical-shift based assignments, quality = 0.358, support = 2.61, residual support = 10.3: O HA1 GLY 92 - HN GLY 92 2.31 +/- 0.03 98.573% * 24.5595% (0.34 2.60 10.32) = 96.995% kept HA ALA 93 - HN GLY 92 4.97 +/- 0.14 1.017% * 73.5506% (0.96 2.76 8.57) = 2.997% kept HB3 SER 77 - HN GLY 92 12.96 +/- 3.84 0.330% * 0.5389% (0.97 0.02 0.02) = 0.007% HD3 PRO 52 - HN GLY 92 10.37 +/- 1.56 0.031% * 0.3477% (0.63 0.02 0.02) = 0.000% HB THR 95 - HN GLY 92 8.98 +/- 1.28 0.045% * 0.1886% (0.34 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLY 92 16.99 +/- 4.78 0.004% * 0.5456% (0.98 0.02 0.02) = 0.000% HA1 GLY 114 - HN GLY 92 34.17 +/- 5.34 0.000% * 0.2691% (0.48 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1020 (7.80, 8.47, 109.53 ppm): 7 chemical-shift based assignments, quality = 0.993, support = 3.25, residual support = 8.57: * T HN ALA 93 - HN GLY 92 2.45 +/- 0.19 99.920% * 99.0481% (0.99 10.00 3.25 8.57) = 100.000% kept T HE22 GLN 16 - HN GLY 92 11.91 +/- 2.14 0.018% * 0.4416% (0.44 10.00 0.02 0.02) = 0.000% T HE21 GLN 16 - HN GLY 92 11.79 +/- 1.95 0.018% * 0.2810% (0.28 10.00 0.02 0.02) = 0.000% HN LYS+ 55 - HN GLY 92 13.32 +/- 2.98 0.012% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HN VAL 87 - HN GLY 92 12.32 +/- 1.57 0.010% * 0.0682% (0.68 1.00 0.02 0.02) = 0.000% HN LYS+ 63 - HN GLY 92 16.11 +/- 5.37 0.019% * 0.0174% (0.17 1.00 0.02 0.02) = 0.000% HN THR 46 - HN GLY 92 16.68 +/- 3.87 0.003% * 0.0642% (0.64 1.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1021 (1.36, 8.47, 109.53 ppm): 11 chemical-shift based assignments, quality = 0.96, support = 2.89, residual support = 8.67: * QB ALA 91 - HN GLY 92 2.31 +/- 0.49 99.544% * 95.9137% (0.96 2.89 8.67) = 99.998% kept HG13 ILE 19 - HN GLY 92 15.28 +/- 3.78 0.188% * 0.6818% (0.99 0.02 0.02) = 0.001% HG LEU 74 - HN GLY 92 9.66 +/- 1.68 0.121% * 0.3737% (0.54 0.02 0.02) = 0.000% QB ALA 11 - HN GLY 92 15.34 +/- 5.00 0.107% * 0.2582% (0.37 0.02 0.02) = 0.000% HB2 LEU 17 - HN GLY 92 11.61 +/- 2.81 0.021% * 0.3894% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN GLY 92 16.52 +/- 4.48 0.006% * 0.4172% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN GLY 92 17.66 +/- 4.83 0.004% * 0.5746% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN GLY 92 16.64 +/- 4.81 0.007% * 0.2123% (0.31 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLY 92 22.95 +/- 5.58 0.001% * 0.6864% (0.99 0.02 0.02) = 0.000% QG2 THR 39 - HN GLY 92 19.55 +/- 3.77 0.001% * 0.2582% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 120 - HN GLY 92 46.13 +/- 9.35 0.000% * 0.2346% (0.34 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 1022 (8.29, 8.47, 109.53 ppm): 9 chemical-shift based assignments, quality = 0.918, support = 2.89, residual support = 8.67: * HN ALA 91 - HN GLY 92 3.83 +/- 0.86 92.436% * 96.8629% (0.92 2.89 8.67) = 99.987% kept HN ASN 76 - HN GLY 92 12.81 +/- 4.32 5.258% * 0.1121% (0.15 0.02 0.02) = 0.007% HN ASN 89 - HN GLY 92 9.12 +/- 1.27 0.843% * 0.4112% (0.56 0.02 0.02) = 0.004% HN GLN 16 - HN GLY 92 13.61 +/- 3.66 1.298% * 0.1121% (0.15 0.02 0.02) = 0.002% HN LEU 9 - HN GLY 92 22.29 +/- 5.89 0.065% * 0.7198% (0.99 0.02 0.02) = 0.001% HN ASP- 28 - HN GLY 92 22.67 +/- 5.76 0.041% * 0.6704% (0.92 0.02 0.02) = 0.000% HN VAL 99 - HN GLY 92 16.50 +/- 1.78 0.031% * 0.2986% (0.41 0.02 0.02) = 0.000% HN HIS+ 8 - HN GLY 92 23.18 +/- 5.69 0.012% * 0.6513% (0.89 0.02 0.02) = 0.000% HN HIS+ 7 - HN GLY 92 24.52 +/- 5.75 0.016% * 0.1617% (0.22 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.01 A, kept. Peak 1023 (4.78, 8.47, 109.53 ppm): 8 chemical-shift based assignments, quality = 0.693, support = 0.0198, residual support = 0.0198: HA ASN 15 - HN GLY 92 14.60 +/- 4.33 22.417% * 22.1322% (0.99 0.02 0.02) = 65.116% kept HD3 PRO 52 - HN GLY 92 10.37 +/- 1.56 71.106% * 3.2736% (0.15 0.02 0.02) = 30.551% kept HA HIS+ 5 - HN GLY 92 26.53 +/- 6.35 3.911% * 3.9106% (0.17 0.02 0.02) = 2.007% kept HA VAL 40 - HN GLY 92 21.85 +/- 4.59 2.082% * 4.4190% (0.20 0.02 0.02) = 1.208% kept HA LYS+ 113 - HN GLY 92 32.02 +/- 5.20 0.238% * 18.6514% (0.83 0.02 0.02) = 0.583% HA PRO 116 - HN GLY 92 37.42 +/- 6.53 0.091% * 21.8876% (0.98 0.02 0.02) = 0.260% HA ASP- 115 - HN GLY 92 36.58 +/- 5.32 0.083% * 22.2802% (0.99 0.02 0.02) = 0.241% HA MET 118 - HN GLY 92 41.80 +/- 7.96 0.073% * 3.4454% (0.15 0.02 0.02) = 0.033% Distance limit 5.42 A violated in 18 structures by 4.04 A, eliminated. Peak unassigned. Peak 1024 (8.16, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1025 (4.69, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1026 (7.58, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1027 (8.12, 8.12, 108.56 ppm): 1 diagonal assignment: * HN GLY 26 - HN GLY 26 (0.95) kept Peak 1028 (4.35, 8.12, 108.56 ppm): 14 chemical-shift based assignments, quality = 0.903, support = 2.81, residual support = 5.62: * O HA1 GLY 26 - HN GLY 26 2.65 +/- 0.25 51.496% * 53.9578% (0.99 2.81 5.62) = 57.065% kept O HA2 GLY 26 - HN GLY 26 2.68 +/- 0.21 48.493% * 43.1113% (0.79 2.80 5.62) = 42.935% kept HA VAL 94 - HN GLY 26 22.93 +/- 4.91 0.008% * 0.2331% (0.60 0.02 0.02) = 0.000% HA VAL 73 - HN GLY 26 23.67 +/- 4.17 0.002% * 0.3806% (0.98 0.02 0.02) = 0.000% HA THR 38 - HN GLY 26 21.23 +/- 4.03 0.000% * 0.1870% (0.48 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 26 22.43 +/- 3.11 0.001% * 0.1364% (0.35 0.02 0.02) = 0.000% HA LYS+ 117 - HN GLY 26 38.82 +/-13.79 0.000% * 0.3446% (0.89 0.02 0.02) = 0.000% HA ALA 37 - HN GLY 26 22.74 +/- 4.27 0.000% * 0.1186% (0.31 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN GLY 26 27.97 +/- 7.61 0.000% * 0.2640% (0.68 0.02 0.02) = 0.000% HA MET 1 - HN GLY 26 32.23 +/- 8.95 0.000% * 0.3708% (0.95 0.02 0.02) = 0.000% HA HIS+ 3 - HN GLY 26 29.66 +/- 7.82 0.000% * 0.3809% (0.98 0.02 0.02) = 0.000% HB THR 61 - HN GLY 26 29.21 +/- 4.34 0.000% * 0.2640% (0.68 0.02 0.02) = 0.000% HA ASN 57 - HN GLY 26 28.71 +/- 6.10 0.000% * 0.1068% (0.27 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLY 26 29.93 +/- 5.61 0.000% * 0.1442% (0.37 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1029 (3.52, 8.12, 108.56 ppm): 4 chemical-shift based assignments, quality = 0.291, support = 0.02, residual support = 0.02: HA1 GLY 30 - HN GLY 26 11.55 +/- 1.05 87.754% * 7.2330% (0.13 0.02 0.02) = 65.971% kept HD3 PRO 52 - HN GLY 26 22.43 +/- 3.11 2.671% * 48.8860% (0.90 0.02 0.02) = 13.569% kept HB3 SER 69 - HN GLY 26 22.53 +/- 5.31 6.574% * 18.2305% (0.34 0.02 0.02) = 12.456% kept HA ILE 48 - HN GLY 26 22.98 +/- 3.74 3.002% * 25.6506% (0.47 0.02 0.02) = 8.004% kept Distance limit 3.79 A violated in 20 structures by 7.39 A, eliminated. Peak unassigned. Peak 1030 (7.60, 8.12, 108.56 ppm): 5 chemical-shift based assignments, quality = 0.913, support = 2.76, residual support = 5.55: * T HN ASP- 25 - HN GLY 26 2.52 +/- 0.24 99.995% * 98.5711% (0.91 10.00 2.76 5.55) = 100.000% kept T HE21 GLN 16 - HN GLY 26 21.35 +/- 3.05 0.001% * 0.7839% (0.73 10.00 0.02 0.02) = 0.000% T HN LYS+ 78 - HN GLY 26 27.80 +/- 6.99 0.001% * 0.5198% (0.48 10.00 0.02 0.02) = 0.000% HD21 ASN 15 - HN GLY 26 19.25 +/- 5.05 0.002% * 0.0691% (0.64 1.00 0.02 0.02) = 0.000% HD21 ASN 57 - HN GLY 26 29.56 +/- 7.36 0.000% * 0.0562% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1031 (7.99, 8.12, 108.56 ppm): 5 chemical-shift based assignments, quality = 0.275, support = 2.61, residual support = 7.51: * HN SER 27 - HN GLY 26 3.94 +/- 0.43 99.930% * 76.6321% (0.27 1.00 2.61 7.51) = 99.995% kept T HE22 GLN 16 - HN GLY 26 20.90 +/- 2.90 0.019% * 19.2542% (0.90 10.00 0.02 0.02) = 0.005% HN LEU 43 - HN GLY 26 21.04 +/- 3.96 0.017% * 1.9954% (0.94 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HN GLY 26 29.58 +/-10.44 0.034% * 0.5865% (0.27 1.00 0.02 0.02) = 0.000% HN MET 126 - HN GLY 26 57.04 +/-16.38 0.000% * 1.5318% (0.72 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.08 A, kept. Peak 1032 (4.58, 8.12, 108.56 ppm): 5 chemical-shift based assignments, quality = 0.858, support = 1.83, residual support = 5.55: * O HA ASP- 25 - HN GLY 26 3.17 +/- 0.13 99.987% * 97.2536% (0.86 1.83 5.55) = 100.000% kept HA LYS+ 72 - HN GLY 26 24.39 +/- 4.94 0.007% * 0.9798% (0.79 0.02 0.02) = 0.000% HA LEU 9 - HN GLY 26 24.84 +/- 5.71 0.002% * 1.1808% (0.95 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 26 22.43 +/- 3.11 0.002% * 0.2807% (0.23 0.02 0.02) = 0.000% HA HIS+ 6 - HN GLY 26 28.18 +/- 7.86 0.002% * 0.3051% (0.25 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1033 (1.57, 8.12, 108.56 ppm): 12 chemical-shift based assignments, quality = 0.443, support = 1.01, residual support = 0.53: QG2 THR 24 - HN GLY 26 4.57 +/- 0.30 38.896% * 60.8509% (0.56 1.05 0.62) = 62.620% kept HB3 LEU 23 - HN GLY 26 4.18 +/- 0.94 58.848% * 23.9555% (0.25 0.94 0.39) = 37.297% kept HG13 ILE 29 - HN GLY 26 8.31 +/- 1.59 2.006% * 1.4055% (0.68 0.02 0.32) = 0.075% HB ILE 19 - HN GLY 26 14.29 +/- 1.60 0.050% * 1.9747% (0.95 0.02 0.02) = 0.003% HB3 LEU 90 - HN GLY 26 28.87 +/- 7.86 0.043% * 1.6384% (0.79 0.02 0.02) = 0.002% HB3 LYS+ 32 - HN GLY 26 13.47 +/- 1.69 0.085% * 0.6980% (0.34 0.02 0.02) = 0.002% HB2 PRO 31 - HN GLY 26 15.36 +/- 1.24 0.034% * 1.5637% (0.76 0.02 0.02) = 0.001% HG LEU 17 - HN GLY 26 20.91 +/- 3.30 0.025% * 2.0056% (0.97 0.02 0.02) = 0.001% HB3 LEU 9 - HN GLY 26 25.18 +/- 5.26 0.002% * 1.6384% (0.79 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLY 26 29.80 +/- 6.48 0.002% * 2.0416% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN GLY 26 29.80 +/- 6.05 0.002% * 1.9356% (0.94 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 26 22.43 +/- 3.11 0.009% * 0.2921% (0.14 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.00 A, kept. Peak 1034 (4.08, 8.12, 108.56 ppm): 7 chemical-shift based assignments, quality = 0.643, support = 0.02, residual support = 0.02: HB2 SER 49 - HN GLY 26 21.71 +/- 4.97 20.437% * 17.6231% (0.68 0.02 0.02) = 26.276% kept HA LYS+ 44 - HN GLY 26 21.60 +/- 3.45 17.783% * 19.9656% (0.77 0.02 0.02) = 25.902% kept HA ALA 70 - HN GLY 26 23.70 +/- 5.71 15.582% * 12.4879% (0.48 0.02 0.02) = 14.196% kept HD3 PRO 52 - HN GLY 26 22.43 +/- 3.11 12.308% * 14.0042% (0.54 0.02 0.02) = 12.575% kept HA LYS+ 63 - HN GLY 26 28.56 +/- 4.70 5.974% * 25.5987% (0.99 0.02 0.02) = 11.157% kept HA VAL 105 - HN GLY 26 24.07 +/- 7.53 20.280% * 4.4931% (0.17 0.02 0.02) = 6.648% kept HB3 SER 77 - HN GLY 26 26.13 +/- 6.30 7.635% * 5.8274% (0.22 0.02 0.02) = 3.246% kept Distance limit 5.10 A violated in 20 structures by 9.71 A, eliminated. Peak unassigned. Peak 1035 (7.43, 7.43, 108.50 ppm): 1 diagonal assignment: * HN THR 61 - HN THR 61 (0.96) kept Peak 1036 (8.82, 7.43, 108.50 ppm): 3 chemical-shift based assignments, quality = 0.834, support = 4.75, residual support = 12.4: * T HN LYS+ 60 - HN THR 61 3.33 +/- 0.52 99.365% * 99.7635% (0.83 10.00 4.75 12.39) = 99.999% kept HN ASN 57 - HN THR 61 8.86 +/- 1.03 0.631% * 0.1194% (1.00 1.00 0.02 0.02) = 0.001% HN LYS+ 32 - HN THR 61 20.45 +/- 4.16 0.004% * 0.1171% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.07 A, kept. Peak 1037 (1.84, 7.43, 108.50 ppm): 11 chemical-shift based assignments, quality = 0.945, support = 2.2, residual support = 1.75: HB2 PRO 59 - HN THR 61 5.05 +/- 0.84 58.763% * 36.9257% (0.92 2.33 2.01) = 65.537% kept HB3 PRO 59 - HN THR 61 6.24 +/- 0.83 15.571% * 43.0132% (1.00 2.52 2.01) = 20.228% kept HB2 LYS+ 66 - HN THR 61 7.35 +/- 2.29 25.315% * 18.6159% (0.98 1.11 0.17) = 14.233% kept HB2 PRO 104 - HN THR 61 18.55 +/- 3.77 0.044% * 0.2217% (0.65 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 61 13.93 +/- 0.98 0.106% * 0.0893% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN THR 61 18.62 +/- 3.48 0.038% * 0.2354% (0.69 0.02 0.02) = 0.000% HB2 GLU- 109 - HN THR 61 28.30 +/- 6.05 0.094% * 0.0763% (0.22 0.02 0.02) = 0.000% HB VAL 73 - HN THR 61 18.50 +/- 2.32 0.024% * 0.2079% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN THR 61 19.11 +/- 3.99 0.036% * 0.1058% (0.31 0.02 0.02) = 0.000% HG3 PRO 112 - HN THR 61 31.31 +/- 7.20 0.009% * 0.3420% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN THR 61 42.78 +/- 9.89 0.001% * 0.1668% (0.49 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 1 structures by 0.23 A, kept. Peak 1038 (1.10, 7.43, 108.50 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 3.26, residual support = 17.2: * QG2 THR 61 - HN THR 61 2.86 +/- 0.26 99.784% * 98.1706% (1.00 3.26 17.15) = 100.000% kept QG2 THR 95 - HN THR 61 14.96 +/- 3.70 0.077% * 0.1861% (0.31 0.02 0.02) = 0.000% QB ALA 33 - HN THR 61 17.08 +/- 4.63 0.114% * 0.1056% (0.17 0.02 0.02) = 0.000% HG LEU 74 - HN THR 61 15.30 +/- 1.78 0.009% * 0.5994% (0.99 0.02 0.02) = 0.000% QG2 THR 96 - HN THR 61 15.29 +/- 2.27 0.008% * 0.3414% (0.57 0.02 0.02) = 0.000% QG2 THR 79 - HN THR 61 20.85 +/- 3.20 0.001% * 0.5037% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 61 19.94 +/- 4.39 0.006% * 0.0930% (0.15 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1039 (2.02, 7.43, 108.50 ppm): 17 chemical-shift based assignments, quality = 0.637, support = 1.27, residual support = 10.5: HG2 GLU- 64 - HN THR 61 6.21 +/- 2.77 59.738% * 33.4830% (0.90 0.52 0.56) = 53.553% kept HB VAL 62 - HN THR 61 6.28 +/- 0.64 32.760% * 52.7182% (0.34 2.14 22.10) = 46.240% kept HB3 GLU- 45 - HN THR 61 12.05 +/- 2.98 3.295% * 1.2058% (0.83 0.02 0.02) = 0.106% HB2 LYS+ 44 - HN THR 61 11.60 +/- 3.31 2.198% * 1.4151% (0.98 0.02 0.02) = 0.083% HB2 GLU- 45 - HN THR 61 12.08 +/- 2.89 1.660% * 0.2227% (0.15 0.02 0.02) = 0.010% HD3 PRO 52 - HN THR 61 13.93 +/- 0.98 0.158% * 0.5278% (0.37 0.02 0.02) = 0.002% HB2 HIS+ 14 - HN THR 61 21.91 +/- 3.26 0.028% * 1.0483% (0.73 0.02 0.02) = 0.001% HB VAL 105 - HN THR 61 20.81 +/- 3.27 0.027% * 1.1033% (0.76 0.02 0.02) = 0.001% HB3 GLU- 107 - HN THR 61 23.91 +/- 4.59 0.029% * 0.9917% (0.69 0.02 0.02) = 0.001% HB3 LYS+ 110 - HN THR 61 29.02 +/- 6.30 0.036% * 0.7595% (0.53 0.02 0.02) = 0.001% HB3 PRO 112 - HN THR 61 31.34 +/- 7.02 0.014% * 1.4309% (0.99 0.02 0.02) = 0.001% HB3 GLU- 75 - HN THR 61 19.50 +/- 3.09 0.023% * 0.6027% (0.42 0.02 0.02) = 0.000% HB2 PRO 112 - HN THR 61 32.17 +/- 7.24 0.009% * 1.4436% (1.00 0.02 0.02) = 0.000% HG2 PRO 86 - HN THR 61 26.70 +/- 4.83 0.005% * 0.9339% (0.65 0.02 0.02) = 0.000% HG2 PRO 116 - HN THR 61 38.09 +/- 9.10 0.002% * 1.4151% (0.98 0.02 0.02) = 0.000% HB3 GLU- 10 - HN THR 61 25.23 +/- 4.76 0.012% * 0.2528% (0.17 0.02 0.02) = 0.000% HG3 PRO 86 - HN THR 61 26.67 +/- 5.02 0.005% * 0.4456% (0.31 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 6 structures by 0.31 A, kept. Peak 1040 (4.33, 7.43, 108.50 ppm): 9 chemical-shift based assignments, quality = 0.686, support = 3.65, residual support = 17.2: * O HB THR 61 - HN THR 61 2.79 +/- 0.31 99.969% * 96.8280% (0.69 3.65 17.15) = 100.000% kept HA VAL 94 - HN THR 61 15.67 +/- 3.26 0.015% * 0.5896% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 61 13.93 +/- 0.98 0.008% * 0.2865% (0.37 0.02 0.02) = 0.000% HA VAL 73 - HN THR 61 17.48 +/- 2.08 0.003% * 0.7127% (0.92 0.02 0.02) = 0.000% HA PRO 104 - HN THR 61 17.93 +/- 3.58 0.004% * 0.1924% (0.25 0.02 0.02) = 0.000% HA ILE 29 - HN THR 61 23.63 +/- 4.37 0.001% * 0.4059% (0.53 0.02 0.02) = 0.000% HA PRO 112 - HN THR 61 31.48 +/- 6.61 0.000% * 0.6178% (0.80 0.02 0.02) = 0.000% HA1 GLY 26 - HN THR 61 27.70 +/- 5.15 0.000% * 0.1527% (0.20 0.02 0.02) = 0.000% HA HIS+ 3 - HN THR 61 31.80 +/- 5.81 0.000% * 0.2145% (0.28 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1041 (4.68, 7.43, 108.50 ppm): 7 chemical-shift based assignments, quality = 0.99, support = 2.95, residual support = 17.2: * O HA THR 61 - HN THR 61 2.91 +/- 0.03 99.986% * 97.7024% (0.99 2.95 17.15) = 100.000% kept HA GLN 16 - HN THR 61 18.54 +/- 2.56 0.003% * 0.6446% (0.96 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 61 13.93 +/- 0.98 0.009% * 0.1222% (0.18 0.02 0.02) = 0.000% HA TYR 83 - HN THR 61 22.39 +/- 3.64 0.001% * 0.5105% (0.76 0.02 0.02) = 0.000% HA ASP- 36 - HN THR 61 22.02 +/- 2.77 0.001% * 0.1857% (0.28 0.02 0.02) = 0.000% HA ASN 119 - HN THR 61 44.99 +/-11.57 0.000% * 0.6680% (1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 61 46.98 +/-12.98 0.000% * 0.1666% (0.25 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.00 A, kept. Peak 1042 (2.29, 7.43, 108.50 ppm): 5 chemical-shift based assignments, quality = 0.651, support = 0.651, residual support = 0.459: HA1 GLY 58 - HN THR 61 5.52 +/- 1.02 61.055% * 41.6301% (0.50 0.72 0.38) = 54.940% kept HG3 GLU- 64 - HN THR 61 6.99 +/- 2.91 38.766% * 53.7687% (0.83 0.56 0.56) = 45.055% kept HD3 PRO 52 - HN THR 61 13.93 +/- 0.98 0.170% * 1.2805% (0.56 0.02 0.02) = 0.005% HB2 PRO 86 - HN THR 61 28.08 +/- 4.91 0.005% * 2.2912% (1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HN THR 61 27.93 +/- 4.72 0.005% * 1.0295% (0.45 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 1 structures by 0.09 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1043 (1.45, 7.43, 108.50 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 2.72, residual support = 12.4: * HB3 LYS+ 60 - HN THR 61 3.57 +/- 0.98 97.548% * 96.7151% (0.49 2.72 12.39) = 99.978% kept HB3 LEU 67 - HN THR 61 10.12 +/- 1.91 1.838% * 1.0024% (0.69 0.02 0.02) = 0.020% HG3 LYS+ 55 - HN THR 61 11.50 +/- 1.93 0.427% * 0.4058% (0.28 0.02 0.02) = 0.002% QB ALA 70 - HN THR 61 15.43 +/- 2.47 0.107% * 0.2556% (0.17 0.02 0.02) = 0.000% HG LEU 90 - HN THR 61 20.51 +/- 4.79 0.025% * 0.8262% (0.57 0.02 0.02) = 0.000% HG LEU 74 - HN THR 61 15.30 +/- 1.78 0.045% * 0.4309% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN THR 61 34.26 +/- 8.54 0.011% * 0.3639% (0.25 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 1044 (0.37, 7.43, 108.50 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 0.02, residual support = 2.34: QD1 ILE 48 - HN THR 61 5.99 +/- 1.45 72.611% * 16.6625% (0.25 0.02 2.34) = 58.115% kept HG13 ILE 48 - HN THR 61 8.61 +/- 2.04 8.310% * 66.6749% (1.00 0.02 2.34) = 26.615% kept HG12 ILE 48 - HN THR 61 8.03 +/- 2.29 19.078% * 16.6625% (0.25 0.02 2.34) = 15.270% kept Distance limit 4.66 A violated in 10 structures by 1.17 A, eliminated. Peak unassigned. Peak 1045 (8.25, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1046 (4.27, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1047 (4.82, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1048 (3.90, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1049 (6.81, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1050 (9.03, 9.03, 108.30 ppm): 1 diagonal assignment: * HN THR 79 - HN THR 79 (0.92) kept Peak 1051 (4.55, 9.03, 108.30 ppm): 7 chemical-shift based assignments, quality = 0.844, support = 1.79, residual support = 4.67: * O HA THR 79 - HN THR 79 2.92 +/- 0.01 75.762% * 46.0855% (1.00 1.22 3.80) = 73.639% kept O HA LYS+ 78 - HN THR 79 3.56 +/- 0.23 24.063% * 51.9418% (0.41 3.36 7.08) = 26.360% kept HA LYS+ 72 - HN THR 79 11.35 +/- 2.65 0.070% * 0.2568% (0.34 0.02 0.02) = 0.000% HA VAL 73 - HN THR 79 10.29 +/- 2.05 0.083% * 0.1514% (0.20 0.02 0.02) = 0.000% HA LEU 17 - HN THR 79 14.18 +/- 2.37 0.010% * 0.7512% (1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 79 13.54 +/- 1.45 0.009% * 0.1846% (0.24 0.02 0.02) = 0.000% HA GLU- 10 - HN THR 79 20.10 +/- 4.52 0.002% * 0.6288% (0.83 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.14, 9.03, 108.30 ppm): 9 chemical-shift based assignments, quality = 0.922, support = 2.67, residual support = 7.08: * HB3 LYS+ 78 - HN THR 79 2.87 +/- 0.68 98.130% * 96.2735% (0.92 2.67 7.08) = 99.991% kept HB3 GLU- 75 - HN THR 79 8.04 +/- 1.12 0.927% * 0.5678% (0.73 0.02 0.02) = 0.006% HG2 PRO 104 - HN THR 79 10.33 +/- 2.84 0.625% * 0.2413% (0.31 0.02 0.02) = 0.002% HG3 GLN 102 - HN THR 79 14.28 +/- 3.28 0.168% * 0.7819% (1.00 0.02 0.02) = 0.001% HG3 GLN 16 - HN THR 79 14.79 +/- 2.97 0.115% * 0.1206% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 79 13.54 +/- 1.45 0.029% * 0.3494% (0.45 0.02 0.02) = 0.000% HB2 ASP- 28 - HN THR 79 22.88 +/- 5.38 0.004% * 0.7396% (0.94 0.02 0.02) = 0.000% HB VAL 47 - HN THR 79 21.93 +/- 3.52 0.001% * 0.7396% (0.94 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 79 20.11 +/- 3.36 0.002% * 0.1862% (0.24 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.02 A, kept. Peak 1053 (2.36, 9.03, 108.30 ppm): 6 chemical-shift based assignments, quality = 0.69, support = 0.02, residual support = 0.02: HD3 PRO 52 - HN THR 79 13.54 +/- 1.45 51.459% * 14.1768% (0.60 0.02 0.02) = 46.457% kept HG2 GLU- 18 - HN THR 79 17.90 +/- 3.65 16.561% * 21.0136% (0.90 0.02 0.02) = 22.162% kept HG3 GLU- 50 - HN THR 79 17.89 +/- 3.22 15.352% * 17.0144% (0.73 0.02 0.02) = 16.634% kept HA1 GLY 58 - HN THR 79 20.11 +/- 3.36 10.021% * 14.7607% (0.63 0.02 0.02) = 9.420% kept HB2 HIS+ 3 - HN THR 79 27.64 +/- 7.63 5.792% * 11.4051% (0.49 0.02 0.02) = 4.207% kept HB2 CYS 121 - HN THR 79 42.20 +/-10.30 0.814% * 21.6295% (0.92 0.02 0.02) = 1.121% kept Distance limit 4.47 A violated in 20 structures by 7.31 A, eliminated. Peak unassigned. Peak 1054 (1.62, 9.03, 108.30 ppm): 12 chemical-shift based assignments, quality = 0.99, support = 2.53, residual support = 7.08: * HG3 LYS+ 78 - HN THR 79 3.57 +/- 0.77 99.352% * 94.5088% (0.99 2.53 7.08) = 99.996% kept HG12 ILE 101 - HN THR 79 13.28 +/- 2.55 0.210% * 0.6038% (0.80 0.02 0.02) = 0.001% HB ILE 100 - HN THR 79 15.89 +/- 4.33 0.152% * 0.6298% (0.83 0.02 0.02) = 0.001% HB3 LEU 17 - HN THR 79 13.48 +/- 2.56 0.132% * 0.5475% (0.73 0.02 0.02) = 0.001% HD3 PRO 52 - HN THR 79 13.54 +/- 1.45 0.101% * 0.1212% (0.16 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN THR 79 20.19 +/- 5.53 0.011% * 0.6762% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN THR 79 19.90 +/- 5.39 0.012% * 0.6541% (0.87 0.02 0.02) = 0.000% HB2 LEU 67 - HN THR 79 19.23 +/- 2.75 0.012% * 0.6038% (0.80 0.02 0.02) = 0.000% HG LEU 23 - HN THR 79 27.87 +/- 6.09 0.013% * 0.5475% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN THR 79 25.07 +/- 3.52 0.002% * 0.4573% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN THR 79 25.29 +/- 3.27 0.003% * 0.1321% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 120 - HN THR 79 41.30 +/- 9.67 0.000% * 0.5179% (0.69 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.01 A, kept. Peak 1055 (7.54, 9.03, 108.30 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 0.179, residual support = 0.357: T HN ASP- 82 - HN THR 79 4.04 +/- 0.53 99.867% * 85.5203% (0.61 10.00 0.18 0.36) = 99.982% kept T HE21 GLN 16 - HN THR 79 13.85 +/- 1.84 0.114% * 13.6025% (0.86 10.00 0.02 0.02) = 0.018% HN VAL 65 - HN THR 79 22.17 +/- 4.16 0.016% * 0.4386% (0.28 1.00 0.02 0.02) = 0.000% HD22 ASN 119 - HN THR 79 37.67 +/- 9.23 0.003% * 0.4386% (0.28 1.00 0.02 0.02) = 0.000% Reference assignment not found: HN LYS+ 78 - HN THR 79 Distance limit 4.74 A violated in 0 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1056 (1.10, 9.03, 108.30 ppm): 5 chemical-shift based assignments, quality = 0.945, support = 2.9, residual support = 3.8: * QG2 THR 79 - HN THR 79 2.94 +/- 0.65 97.932% * 98.0001% (0.94 2.90 3.80) = 99.993% kept QG2 THR 95 - HN THR 79 12.61 +/- 3.57 1.915% * 0.3205% (0.45 0.02 0.02) = 0.006% HG LEU 74 - HN THR 79 11.43 +/- 1.30 0.084% * 0.7091% (0.99 0.02 0.02) = 0.001% QG2 THR 96 - HN THR 79 12.82 +/- 3.47 0.065% * 0.2939% (0.41 0.02 0.02) = 0.000% QG2 THR 61 - HN THR 79 19.36 +/- 2.69 0.004% * 0.6763% (0.94 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1057 (1.36, 9.03, 108.30 ppm): 11 chemical-shift based assignments, quality = 0.785, support = 0.0199, residual support = 0.0199: QB ALA 91 - HN THR 79 12.16 +/- 4.05 34.937% * 14.3396% (1.00 0.02 0.02) = 52.307% kept HG LEU 74 - HN THR 79 11.43 +/- 1.30 28.460% * 7.6259% (0.53 0.02 0.02) = 22.660% kept HB2 LEU 17 - HN THR 79 13.53 +/- 2.72 12.599% * 5.8952% (0.41 0.02 0.02) = 7.755% kept QB ALA 11 - HN THR 79 15.45 +/- 4.00 13.462% * 3.5756% (0.25 0.02 0.02) = 5.026% kept HG3 ARG+ 22 - HN THR 79 26.24 +/- 5.84 2.554% * 13.5647% (0.94 0.02 0.02) = 3.617% kept HG13 ILE 19 - HN THR 79 20.02 +/- 3.52 2.451% * 13.2371% (0.92 0.02 0.02) = 3.388% kept HB3 LYS+ 20 - HN THR 79 20.08 +/- 3.56 1.934% * 10.9587% (0.76 0.02 0.02) = 2.213% kept HG3 LYS+ 20 - HN THR 79 20.98 +/- 4.26 1.601% * 9.8500% (0.69 0.02 0.02) = 1.647% kept HB2 LYS+ 20 - HN THR 79 20.38 +/- 3.73 1.562% * 6.4289% (0.45 0.02 0.02) = 1.049% kept QG2 THR 39 - HN THR 79 25.73 +/- 3.73 0.312% * 7.5444% (0.53 0.02 0.02) = 0.246% HB2 LYS+ 120 - HN THR 79 39.89 +/- 9.29 0.128% * 6.9798% (0.49 0.02 0.02) = 0.093% Distance limit 4.94 A violated in 18 structures by 3.65 A, eliminated. Peak unassigned. Peak 1058 (8.32, 8.33, 108.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1059 (3.92, 8.33, 108.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1060 (8.23, 8.24, 106.55 ppm): 1 diagonal assignment: * HN GLY 58 - HN GLY 58 (0.95) kept Peak 1061 (2.21, 8.24, 106.55 ppm): 15 chemical-shift based assignments, quality = 0.337, support = 1.42, residual support = 6.87: O HA1 GLY 58 - HN GLY 58 2.43 +/- 0.20 96.831% * 74.7514% (0.34 1.42 6.88) = 99.873% kept HG3 GLU- 54 - HN GLY 58 7.85 +/- 2.42 2.955% * 2.9719% (0.95 0.02 0.02) = 0.121% HG3 GLU- 109 - HN GLY 58 24.12 +/- 5.58 0.067% * 2.7618% (0.89 0.02 0.02) = 0.003% HB2 GLU- 50 - HN GLY 58 12.54 +/- 2.61 0.049% * 2.4658% (0.79 0.02 0.02) = 0.002% HB3 PRO 52 - HN GLY 58 9.18 +/- 1.23 0.049% * 1.3806% (0.44 0.02 0.02) = 0.001% HG3 GLU- 107 - HN GLY 58 20.54 +/- 4.58 0.017% * 2.3534% (0.76 0.02 0.02) = 0.001% HD3 PRO 52 - HN GLY 58 11.05 +/- 1.01 0.015% * 1.5241% (0.49 0.02 0.02) = 0.000% HB3 PRO 104 - HN GLY 58 14.11 +/- 4.21 0.008% * 0.6094% (0.20 0.02 0.02) = 0.000% HG2 GLN 16 - HN GLY 58 15.15 +/- 2.23 0.003% * 0.5393% (0.17 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLY 58 17.10 +/- 3.09 0.002% * 0.7679% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLY 58 29.23 +/- 6.63 0.000% * 2.6712% (0.86 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLY 58 16.32 +/- 2.50 0.002% * 0.4314% (0.14 0.02 0.02) = 0.000% HG3 MET 118 - HN GLY 58 38.73 +/-10.61 0.000% * 1.7434% (0.56 0.02 0.02) = 0.000% HG3 MET 126 - HN GLY 58 58.60 +/-14.15 0.000% * 2.9130% (0.94 0.02 0.02) = 0.000% HG2 MET 126 - HN GLY 58 58.81 +/-13.94 0.000% * 2.1153% (0.68 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1062 (2.78, 8.24, 106.55 ppm): 10 chemical-shift based assignments, quality = 0.85, support = 1.64, residual support = 8.69: O HA1 GLY 58 - HN GLY 58 2.43 +/- 0.20 60.737% * 28.6699% (0.89 1.42 6.88) = 61.980% kept * HB3 ASN 57 - HN GLY 58 3.54 +/- 0.68 12.039% * 53.7858% (0.99 2.39 14.72) = 23.049% kept O HA2 GLY 58 - HN GLY 58 2.75 +/- 0.23 27.213% * 15.4563% (0.48 1.41 6.88) = 14.971% kept HD3 PRO 52 - HN GLY 58 11.05 +/- 1.01 0.007% * 0.3998% (0.88 0.02 0.02) = 0.000% HB2 LEU 90 - HN GLY 58 18.94 +/- 4.74 0.001% * 0.2907% (0.64 0.02 0.02) = 0.000% HB3 ASN 15 - HN GLY 58 18.89 +/- 3.49 0.001% * 0.2544% (0.56 0.02 0.02) = 0.000% HB3 ASN 89 - HN GLY 58 21.06 +/- 4.01 0.000% * 0.4251% (0.94 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN GLY 58 20.38 +/- 4.17 0.000% * 0.1687% (0.37 0.02 0.02) = 0.000% HB2 ASN 119 - HN GLY 58 40.86 +/-10.92 0.000% * 0.4494% (0.99 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN GLY 58 28.05 +/- 6.23 0.000% * 0.1000% (0.22 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.38, 8.24, 106.55 ppm): 14 chemical-shift based assignments, quality = 0.987, support = 2.44, residual support = 14.7: * O HA ASN 57 - HN GLY 58 3.40 +/- 0.26 98.580% * 93.5142% (0.99 2.44 14.72) = 99.989% kept HA LYS+ 60 - HN GLY 58 7.79 +/- 0.85 1.164% * 0.7407% (0.95 0.02 0.02) = 0.009% HA TRP 51 - HN GLY 58 11.10 +/- 1.33 0.109% * 0.7261% (0.94 0.02 0.02) = 0.001% HD3 PRO 52 - HN GLY 58 11.05 +/- 1.01 0.109% * 0.2605% (0.34 0.02 0.02) = 0.000% HA VAL 73 - HN GLY 58 14.60 +/- 1.68 0.025% * 0.7630% (0.98 0.02 0.02) = 0.000% HA THR 38 - HN GLY 58 21.34 +/- 3.42 0.005% * 0.6884% (0.89 0.02 0.02) = 0.000% HA ALA 37 - HN GLY 58 22.81 +/- 3.23 0.003% * 0.7608% (0.98 0.02 0.02) = 0.000% HA SER 88 - HN GLY 58 24.06 +/- 4.64 0.002% * 0.4965% (0.64 0.02 0.02) = 0.000% HA2 GLY 26 - HN GLY 58 26.98 +/- 5.20 0.001% * 0.4655% (0.60 0.02 0.02) = 0.000% HA1 GLY 26 - HN GLY 58 27.02 +/- 5.43 0.001% * 0.2134% (0.27 0.02 0.02) = 0.000% HA LYS+ 117 - HN GLY 58 37.15 +/- 8.86 0.001% * 0.3736% (0.48 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN GLY 58 29.98 +/- 3.66 0.000% * 0.5574% (0.72 0.02 0.02) = 0.000% HA MET 1 - HN GLY 58 33.04 +/- 5.31 0.000% * 0.2881% (0.37 0.02 0.02) = 0.000% HA HIS+ 3 - HN GLY 58 30.30 +/- 3.65 0.000% * 0.1519% (0.20 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1064 (8.81, 8.24, 106.55 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 3.23, residual support = 14.7: * T HN ASN 57 - HN GLY 58 2.52 +/- 0.34 95.689% * 99.8171% (0.91 10.00 3.23 14.72) = 99.997% kept HN LYS+ 60 - HN GLY 58 6.47 +/- 1.24 4.299% * 0.0656% (0.60 1.00 0.02 0.02) = 0.003% HN SER 69 - HN GLY 58 12.66 +/- 1.84 0.011% * 0.0270% (0.25 1.00 0.02 0.02) = 0.000% HN LYS+ 32 - HN GLY 58 20.31 +/- 3.42 0.001% * 0.0903% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1065 (1.73, 8.24, 106.55 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 0.02, residual support = 0.02: HB ILE 48 - HN GLY 58 9.21 +/- 2.58 53.520% * 25.5715% (0.83 0.02 0.02) = 65.499% kept HB3 GLU- 50 - HN GLY 58 12.51 +/- 2.60 16.112% * 30.0084% (0.97 0.02 0.02) = 23.139% kept HD3 PRO 52 - HN GLY 58 11.05 +/- 1.01 17.556% * 6.3793% (0.21 0.02 0.02) = 5.360% kept HB VAL 94 - HN GLY 58 13.39 +/- 2.49 9.395% * 6.8159% (0.22 0.02 0.02) = 3.065% kept HB2 GLN 16 - HN GLY 58 15.25 +/- 1.93 2.974% * 19.8048% (0.64 0.02 0.02) = 2.819% kept HB2 ARG+ 84 - HN GLY 58 22.86 +/- 3.82 0.286% * 5.3616% (0.17 0.02 0.02) = 0.073% HB2 HIS+ 7 - HN GLY 58 27.21 +/- 3.80 0.157% * 6.0586% (0.20 0.02 0.02) = 0.046% Distance limit 4.94 A violated in 18 structures by 2.98 A, eliminated. Peak unassigned. Peak 1066 (9.49, 8.24, 106.55 ppm): 3 chemical-shift based assignments, quality = 0.829, support = 0.02, residual support = 0.02: HE1 TRP 51 - HN GLY 58 12.33 +/- 3.44 61.164% * 37.9956% (0.76 0.02 0.02) = 59.323% kept HN ALA 70 - HN GLY 58 15.04 +/- 2.41 29.885% * 49.6072% (0.99 0.02 0.02) = 37.844% kept HN HIS+ 98 - HN GLY 58 19.23 +/- 3.31 8.951% * 12.3972% (0.25 0.02 0.02) = 2.833% kept Distance limit 4.82 A violated in 19 structures by 5.92 A, eliminated. Peak unassigned. Peak 1067 (2.90, 8.24, 106.55 ppm): 5 chemical-shift based assignments, quality = 0.693, support = 1.42, residual support = 6.88: O HA1 GLY 58 - HN GLY 58 2.43 +/- 0.20 99.956% * 95.6699% (0.69 1.42 6.88) = 100.000% kept HD3 PRO 52 - HN GLY 58 11.05 +/- 1.01 0.016% * 1.8111% (0.93 0.02 0.02) = 0.000% HE3 LYS+ 60 - HN GLY 58 10.76 +/- 1.47 0.023% * 0.3366% (0.17 0.02 0.02) = 0.000% HB2 HIS+ 98 - HN GLY 58 19.81 +/- 3.98 0.004% * 1.9222% (0.99 0.02 0.02) = 0.000% HG3 MET 97 - HN GLY 58 19.12 +/- 3.27 0.001% * 0.2601% (0.13 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 1068 (-0.95, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1069 (6.70, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1070 (3.15, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1071 (3.45, 8.37, 103.40 ppm): 10 chemical-shift based assignments, quality = 0.412, support = 3.02, residual support = 12.8: O HA1 GLY 71 - HN GLY 71 2.66 +/- 0.26 98.211% * 46.0752% (0.41 3.03 13.04) = 98.239% kept HB2 SER 69 - HN GLY 71 6.06 +/- 0.99 1.604% * 50.5029% (0.60 2.25 1.72) = 1.759% kept HD3 PRO 52 - HN GLY 71 9.70 +/- 1.12 0.078% * 0.7006% (0.94 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLY 71 19.33 +/- 5.82 0.059% * 0.1647% (0.22 0.02 0.02) = 0.000% HD3 PRO 31 - HN GLY 71 18.29 +/- 5.11 0.015% * 0.2776% (0.37 0.02 0.02) = 0.000% HA VAL 80 - HN GLY 71 14.82 +/- 2.52 0.006% * 0.6415% (0.86 0.02 0.02) = 0.000% HA ILE 48 - HN GLY 71 14.07 +/- 2.75 0.022% * 0.1554% (0.21 0.02 0.02) = 0.000% HA VAL 62 - HN GLY 71 16.84 +/- 2.16 0.002% * 0.6996% (0.94 0.02 0.02) = 0.000% HB THR 79 - HN GLY 71 16.40 +/- 2.58 0.003% * 0.4784% (0.64 0.02 0.02) = 0.000% HA THR 39 - HN GLY 71 23.11 +/- 4.69 0.001% * 0.3041% (0.41 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1072 (8.36, 8.37, 103.40 ppm): 1 diagonal assignment: * HN GLY 71 - HN GLY 71 (0.92) kept Peak 1073 (4.10, 8.37, 103.40 ppm): 9 chemical-shift based assignments, quality = 0.831, support = 3.03, residual support = 13.2: * O HA ALA 70 - HN GLY 71 2.96 +/- 0.58 99.592% * 96.5281% (0.83 3.03 13.17) = 99.998% kept HD3 PRO 52 - HN GLY 71 9.70 +/- 1.12 0.183% * 0.4014% (0.52 0.02 0.02) = 0.001% HB THR 106 - HN GLY 71 15.70 +/- 3.77 0.071% * 0.4936% (0.64 0.02 0.02) = 0.000% HA VAL 105 - HN GLY 71 13.74 +/- 3.28 0.039% * 0.7614% (0.99 0.02 0.02) = 0.000% HA THR 46 - HN GLY 71 15.66 +/- 4.62 0.041% * 0.6619% (0.86 0.02 0.02) = 0.000% HA ARG+ 53 - HN GLY 71 12.51 +/- 2.19 0.057% * 0.4015% (0.52 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLY 71 17.21 +/- 3.06 0.006% * 0.5006% (0.65 0.02 0.02) = 0.000% HD2 PRO 59 - HN GLY 71 16.81 +/- 3.10 0.008% * 0.1177% (0.15 0.02 0.02) = 0.000% HA LYS+ 63 - HN GLY 71 19.35 +/- 2.34 0.003% * 0.1336% (0.17 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1074 (0.66, 8.37, 103.40 ppm): 4 chemical-shift based assignments, quality = 0.297, support = 0.02, residual support = 0.02: QG2 VAL 94 - HN GLY 71 7.09 +/- 1.65 77.011% * 16.7405% (0.25 0.02 0.02) = 72.978% kept QG1 VAL 62 - HN GLY 71 14.12 +/- 2.19 3.475% * 51.3071% (0.76 0.02 0.02) = 10.092% kept QD1 ILE 19 - HN GLY 71 11.92 +/- 3.39 12.112% * 13.2861% (0.20 0.02 0.02) = 9.109% kept HG12 ILE 19 - HN GLY 71 13.52 +/- 3.77 7.402% * 18.6663% (0.28 0.02 0.02) = 7.821% kept Distance limit 4.07 A violated in 18 structures by 2.53 A, eliminated. Peak unassigned. Peak 1075 (1.47, 8.37, 103.40 ppm): 4 chemical-shift based assignments, quality = 0.644, support = 3.46, residual support = 13.2: QB ALA 70 - HN GLY 71 2.74 +/- 0.79 98.742% * 98.7498% (0.64 3.46 13.17) = 99.993% kept HB3 LEU 67 - HN GLY 71 10.61 +/- 1.85 0.614% * 0.8800% (0.99 0.02 0.02) = 0.006% HG LEU 74 - HN GLY 71 9.03 +/- 1.06 0.303% * 0.2342% (0.26 0.02 0.02) = 0.001% HG3 PRO 52 - HN GLY 71 8.94 +/- 1.70 0.340% * 0.1361% (0.15 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1076 (7.96, 8.37, 103.40 ppm): 3 chemical-shift based assignments, quality = 0.96, support = 3.51, residual support = 8.37: * HN LYS+ 72 - HN GLY 71 2.79 +/- 0.78 99.922% * 99.2745% (0.96 3.51 8.37) = 100.000% kept HE22 GLN 16 - HN GLY 71 11.08 +/- 1.78 0.076% * 0.5793% (0.98 0.02 0.02) = 0.000% HN LEU 43 - HN GLY 71 19.73 +/- 4.11 0.002% * 0.1462% (0.25 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1077 (9.50, 8.37, 103.40 ppm): 2 chemical-shift based assignments, quality = 0.941, support = 3.65, residual support = 13.2: * HN ALA 70 - HN GLY 71 3.82 +/- 0.61 97.065% * 99.4553% (0.94 3.65 13.17) = 99.983% kept HE1 TRP 51 - HN GLY 71 12.17 +/- 3.15 2.935% * 0.5447% (0.94 0.02 0.02) = 0.017% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 1078 (4.90, 8.37, 103.40 ppm): 5 chemical-shift based assignments, quality = 0.446, support = 1.72, residual support = 1.72: HA SER 69 - HN GLY 71 5.15 +/- 0.81 93.286% * 95.2780% (0.45 1.72 1.72) = 99.933% kept HA ILE 19 - HN GLY 71 13.38 +/- 3.82 4.179% * 0.6162% (0.25 0.02 0.02) = 0.029% HA GLN 102 - HN GLY 71 14.04 +/- 2.82 1.055% * 1.4989% (0.60 0.02 0.02) = 0.018% HA HIS+ 98 - HN GLY 71 15.18 +/- 3.29 0.974% * 1.1080% (0.45 0.02 0.02) = 0.012% HA ALA 33 - HN GLY 71 19.75 +/- 5.54 0.507% * 1.4989% (0.60 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 3 structures by 0.15 A, kept. Peak 1079 (-0.95, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1080 (10.50, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1081 (9.88, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1082 (5.92, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1083 (0.57, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1084 (-0.39, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1085 (1.38, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1086 (4.85, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1087 (0.84, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1088 (1.98, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1089 (4.77, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1090 (9.35, 9.36, 115.05 ppm): 1 diagonal assignment: * HN THR 24 - HN THR 24 (0.89) kept Peak 1091 (4.78, 9.36, 115.05 ppm): 6 chemical-shift based assignments, quality = 0.876, support = 0.02, residual support = 0.02: HA ASN 15 - HN THR 24 19.66 +/- 3.23 50.388% * 23.5699% (0.95 0.02 0.02) = 75.093% kept HA LYS+ 113 - HN THR 24 34.26 +/-10.67 4.005% * 23.2061% (0.94 0.02 0.02) = 5.876% kept HA ASP- 115 - HN THR 24 37.19 +/-12.25 3.793% * 22.1973% (0.89 0.02 0.02) = 5.323% kept HA PRO 116 - HN THR 24 38.20 +/-12.37 3.273% * 23.8333% (0.96 0.02 0.02) = 4.933% kept HA GLU- 107 - HN THR 24 27.01 +/- 8.52 19.934% * 3.7102% (0.15 0.02 0.02) = 4.676% kept HD3 PRO 52 - HN THR 24 23.22 +/- 2.58 18.607% * 3.4831% (0.14 0.02 0.02) = 4.098% kept Distance limit 4.04 A violated in 20 structures by 12.34 A, eliminated. Peak unassigned. Peak 1092 (1.54, 9.36, 115.05 ppm): 12 chemical-shift based assignments, quality = 0.886, support = 3.12, residual support = 6.86: QG2 THR 24 - HN THR 24 2.62 +/- 0.68 52.605% * 48.8173% (0.81 3.36 8.86) = 52.209% kept * HB3 LEU 23 - HN THR 24 2.69 +/- 0.80 47.316% * 49.6803% (0.97 2.85 4.66) = 47.790% kept HG13 ILE 29 - HN THR 24 9.55 +/- 1.87 0.067% * 0.2529% (0.70 0.02 0.02) = 0.000% HB3 LEU 90 - HN THR 24 29.36 +/- 7.28 0.005% * 0.2112% (0.59 0.02 0.02) = 0.000% QG2 VAL 80 - HN THR 24 24.34 +/- 4.83 0.001% * 0.2909% (0.81 0.02 0.02) = 0.000% HB ILE 19 - HN THR 24 14.72 +/- 1.14 0.004% * 0.0537% (0.15 0.02 0.02) = 0.000% HG LEU 43 - HN THR 24 20.34 +/- 3.79 0.000% * 0.0968% (0.27 0.02 0.02) = 0.000% HG LEU 9 - HN THR 24 26.00 +/- 5.96 0.000% * 0.1972% (0.55 0.02 0.02) = 0.000% HB3 LEU 9 - HN THR 24 25.86 +/- 5.61 0.000% * 0.2112% (0.59 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN THR 24 30.33 +/- 6.05 0.000% * 0.0775% (0.22 0.02 0.02) = 0.000% HG LEU 17 - HN THR 24 21.80 +/- 2.51 0.000% * 0.0610% (0.17 0.02 0.02) = 0.000% HG LEU 74 - HN THR 24 23.50 +/- 3.17 0.000% * 0.0499% (0.14 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1093 (1.72, 9.36, 115.05 ppm): 4 chemical-shift based assignments, quality = 0.817, support = 0.02, residual support = 0.02: HB2 GLN 16 - HN THR 24 21.29 +/- 2.99 34.266% * 38.2391% (0.97 0.02 0.02) = 48.532% kept HB ILE 48 - HN THR 24 23.58 +/- 3.66 21.425% * 35.3776% (0.89 0.02 0.02) = 28.074% kept HB3 GLU- 50 - HN THR 24 22.44 +/- 3.79 26.466% * 18.6544% (0.47 0.02 0.02) = 18.286% kept HD3 PRO 52 - HN THR 24 23.22 +/- 2.58 17.844% * 7.7289% (0.20 0.02 0.02) = 5.108% kept Distance limit 4.27 A violated in 20 structures by 13.06 A, eliminated. Peak unassigned. Peak 1094 (4.09, 9.36, 115.05 ppm): 8 chemical-shift based assignments, quality = 0.583, support = 0.02, residual support = 0.02: HA LYS+ 44 - HN THR 24 22.22 +/- 4.00 14.989% * 18.0294% (0.72 0.02 0.02) = 22.517% kept HA ALA 70 - HN THR 24 24.47 +/- 5.36 12.125% * 20.3852% (0.81 0.02 0.02) = 20.594% kept HA VAL 105 - HN THR 24 25.08 +/- 7.18 17.472% * 10.9418% (0.43 0.02 0.02) = 15.928% kept HD3 PRO 52 - HN THR 24 23.22 +/- 2.58 10.322% * 13.1605% (0.52 0.02 0.02) = 11.319% kept HA LYS+ 63 - HN THR 24 29.04 +/- 4.93 5.851% * 19.5424% (0.78 0.02 0.02) = 9.526% kept HB2 SER 49 - HN THR 24 22.53 +/- 4.67 13.150% * 8.3249% (0.33 0.02 0.02) = 9.121% kept HA THR 46 - HN THR 24 21.62 +/- 4.70 18.262% * 5.4335% (0.22 0.02 0.02) = 8.268% kept HB3 SER 77 - HN THR 24 27.08 +/- 5.84 7.828% * 4.1824% (0.17 0.02 0.02) = 2.728% kept Distance limit 4.62 A violated in 20 structures by 10.24 A, eliminated. Peak unassigned. Peak 1095 (1.91, 9.36, 115.05 ppm): 14 chemical-shift based assignments, quality = 0.917, support = 3.27, residual support = 4.66: HB2 LEU 23 - HN THR 24 3.57 +/- 0.58 98.810% * 95.0348% (0.92 3.27 4.66) = 99.994% kept HB ILE 29 - HN THR 24 8.62 +/- 1.55 1.159% * 0.4466% (0.70 0.02 0.02) = 0.006% HB3 PRO 35 - HN THR 24 20.51 +/- 3.58 0.008% * 0.5334% (0.84 0.02 0.02) = 0.000% HB3 GLN 102 - HN THR 24 25.18 +/- 6.28 0.004% * 0.5515% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN THR 24 28.28 +/- 5.03 0.003% * 0.6095% (0.96 0.02 0.02) = 0.000% HB3 GLU- 54 - HN THR 24 26.63 +/- 3.84 0.001% * 0.5334% (0.84 0.02 0.02) = 0.000% HB3 GLU- 56 - HN THR 24 28.37 +/- 4.87 0.001% * 0.5935% (0.94 0.02 0.02) = 0.000% HB3 GLN 16 - HN THR 24 21.44 +/- 3.12 0.004% * 0.1217% (0.19 0.02 0.02) = 0.000% HB2 GLU- 75 - HN THR 24 26.11 +/- 4.77 0.004% * 0.1369% (0.22 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 24 32.91 +/-10.90 0.002% * 0.2308% (0.36 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 24 23.22 +/- 2.58 0.002% * 0.1862% (0.29 0.02 0.02) = 0.000% HB2 PRO 116 - HN THR 24 38.40 +/-12.60 0.001% * 0.2757% (0.43 0.02 0.02) = 0.000% HB3 MET 118 - HN THR 24 42.47 +/-13.43 0.001% * 0.4466% (0.70 0.02 0.02) = 0.000% HB3 CYS 123 - HN THR 24 52.83 +/-15.70 0.000% * 0.2993% (0.47 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.42, 9.36, 115.05 ppm): 9 chemical-shift based assignments, quality = 0.757, support = 2.59, residual support = 8.86: O HB THR 24 - HN THR 24 2.72 +/- 0.55 59.759% * 39.3459% (0.81 1.92 8.86) = 50.071% kept * O HA THR 24 - HN THR 24 2.88 +/- 0.03 40.239% * 58.2673% (0.70 3.27 8.86) = 49.929% kept HA HIS+ 14 - HN THR 24 20.70 +/- 2.84 0.000% * 0.3752% (0.74 0.02 0.02) = 0.000% HA LYS+ 111 - HN THR 24 31.62 +/- 9.96 0.000% * 0.4258% (0.84 0.02 0.02) = 0.000% HA VAL 73 - HN THR 24 24.46 +/- 3.72 0.000% * 0.4180% (0.83 0.02 0.02) = 0.000% HA VAL 99 - HN THR 24 24.38 +/- 5.74 0.001% * 0.0860% (0.17 0.02 0.02) = 0.000% HA LYS+ 66 - HN THR 24 26.51 +/- 4.43 0.000% * 0.4644% (0.92 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 24 23.22 +/- 2.58 0.000% * 0.1532% (0.30 0.02 0.02) = 0.000% HA CYS 121 - HN THR 24 48.68 +/-14.68 0.000% * 0.4644% (0.92 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1097 (7.60, 9.36, 115.05 ppm): 5 chemical-shift based assignments, quality = 0.935, support = 4.05, residual support = 11.3: * T HN ASP- 25 - HN THR 24 2.41 +/- 0.12 99.998% * 99.0884% (0.94 10.00 4.05 11.34) = 100.000% kept T HE21 GLN 16 - HN THR 24 22.16 +/- 2.54 0.000% * 0.7489% (0.71 10.00 0.02 0.02) = 0.000% HD21 ASN 15 - HN THR 24 19.83 +/- 4.93 0.001% * 0.0581% (0.55 1.00 0.02 0.02) = 0.000% HN LYS+ 78 - HN THR 24 28.76 +/- 6.53 0.001% * 0.0422% (0.40 1.00 0.02 0.02) = 0.000% HD21 ASN 57 - HN THR 24 30.15 +/- 7.36 0.000% * 0.0623% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1098 (4.27, 8.43, 123.78 ppm): 36 chemical-shift based assignments, quality = 0.766, support = 4.08, residual support = 48.4: * O HA PRO 52 - HN ARG+ 53 3.12 +/- 0.33 54.881% * 52.7220% (0.99 3.08 48.36) = 62.193% kept HD3 PRO 52 - HN ARG+ 53 3.40 +/- 0.84 44.062% * 39.9149% (0.40 5.74 48.36) = 37.803% kept HA GLU- 18 - HN ARG+ 53 9.38 +/- 2.13 0.215% * 0.2076% (0.60 0.02 0.02) = 0.001% HA VAL 73 - HN ARG+ 53 8.18 +/- 1.17 0.196% * 0.2210% (0.64 0.02 0.02) = 0.001% HA GLU- 56 - HN ARG+ 53 8.53 +/- 1.20 0.213% * 0.1801% (0.52 0.02 0.02) = 0.001% HA GLU- 75 - HN ARG+ 53 9.71 +/- 1.64 0.097% * 0.2616% (0.76 0.02 0.02) = 0.001% HD3 PRO 59 - HN ARG+ 53 10.42 +/- 2.13 0.070% * 0.3423% (0.99 0.02 0.02) = 0.001% HA PRO 104 - HN ARG+ 53 9.90 +/- 2.76 0.179% * 0.0528% (0.15 0.02 0.02) = 0.000% HA VAL 65 - HN ARG+ 53 12.12 +/- 1.63 0.018% * 0.3393% (0.98 0.02 0.02) = 0.000% HA ALA 91 - HN ARG+ 53 13.76 +/- 2.48 0.016% * 0.3415% (0.99 0.02 0.02) = 0.000% HA THR 106 - HN ARG+ 53 13.02 +/- 2.04 0.014% * 0.2486% (0.72 0.02 0.02) = 0.000% HA ARG+ 84 - HN ARG+ 53 16.64 +/- 2.72 0.004% * 0.3355% (0.97 0.02 0.02) = 0.000% HA HIS+ 4 - HN CYS 123 50.00 +/-18.39 0.010% * 0.1064% (0.31 0.02 0.02) = 0.000% HA LEU 90 - HN ARG+ 53 15.93 +/- 2.76 0.005% * 0.1801% (0.52 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 53 12.69 +/- 1.59 0.013% * 0.0599% (0.17 0.02 0.02) = 0.000% HA SER 85 - HN ARG+ 53 18.30 +/- 2.50 0.002% * 0.3423% (0.99 0.02 0.02) = 0.000% HA LYS+ 108 - HN ARG+ 53 17.95 +/- 2.97 0.002% * 0.0677% (0.20 0.02 0.02) = 0.000% HA2 GLY 114 - HN CYS 123 25.83 +/- 3.69 0.000% * 0.1417% (0.41 0.02 0.02) = 0.000% HA2 GLY 114 - HN ARG+ 53 28.41 +/- 5.81 0.000% * 0.1407% (0.41 0.02 0.02) = 0.000% HA HIS+ 4 - HN ARG+ 53 23.84 +/- 3.47 0.000% * 0.1056% (0.30 0.02 0.02) = 0.000% HA VAL 65 - HN CYS 123 53.28 +/-13.62 0.000% * 0.3417% (0.99 0.02 0.02) = 0.000% HA SER 85 - HN CYS 123 50.27 +/-12.92 0.000% * 0.3448% (1.00 0.02 0.02) = 0.000% HD3 PRO 59 - HN CYS 123 49.16 +/-13.74 0.000% * 0.3448% (1.00 0.02 0.02) = 0.000% HA THR 106 - HN CYS 123 40.91 +/- 7.57 0.000% * 0.2503% (0.72 0.02 0.02) = 0.000% HA ARG+ 84 - HN CYS 123 48.76 +/-11.64 0.000% * 0.3379% (0.98 0.02 0.02) = 0.000% HA PRO 52 - HN CYS 123 47.79 +/-11.76 0.000% * 0.3448% (1.00 0.02 0.02) = 0.000% HA GLU- 75 - HN CYS 123 46.36 +/-10.14 0.000% * 0.2635% (0.76 0.02 0.02) = 0.000% HA ALA 91 - HN CYS 123 52.05 +/-11.61 0.000% * 0.3440% (0.99 0.02 0.02) = 0.000% HA LEU 90 - HN CYS 123 52.35 +/-12.76 0.000% * 0.1814% (0.52 0.02 0.02) = 0.000% HA GLU- 56 - HN CYS 123 48.00 +/-12.16 0.000% * 0.1814% (0.52 0.02 0.02) = 0.000% HA GLU- 18 - HN CYS 123 48.55 +/-11.34 0.000% * 0.2091% (0.60 0.02 0.02) = 0.000% HA VAL 73 - HN CYS 123 47.57 +/- 9.57 0.000% * 0.2226% (0.64 0.02 0.02) = 0.000% HA PRO 59 - HN CYS 123 49.86 +/-14.75 0.000% * 0.0604% (0.17 0.02 0.02) = 0.000% HA PRO 104 - HN CYS 123 44.13 +/- 9.26 0.000% * 0.0532% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 123 47.85 +/-10.86 0.000% * 0.1402% (0.40 0.02 0.02) = 0.000% HA LYS+ 108 - HN CYS 123 38.00 +/- 5.06 0.000% * 0.0682% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.90, 8.43, 123.78 ppm): 26 chemical-shift based assignments, quality = 0.603, support = 3.58, residual support = 28.2: HD3 PRO 52 - HN ARG+ 53 3.40 +/- 0.84 41.562% * 38.4613% (0.29 5.74 48.36) = 53.402% kept * O HB3 CYS 123 - HN CYS 123 3.15 +/- 0.32 51.003% * 23.0900% (1.00 1.00 1.07) = 39.341% kept HB3 GLU- 54 - HN ARG+ 53 4.57 +/- 0.39 6.702% * 32.3814% (0.79 1.76 27.12) = 7.250% kept HB3 GLN 16 - HN ARG+ 53 8.77 +/- 1.47 0.196% * 0.3830% (0.83 0.02 0.02) = 0.003% HB3 GLU- 56 - HN ARG+ 53 8.38 +/- 1.18 0.294% * 0.1564% (0.34 0.02 0.02) = 0.002% HG3 LYS+ 120 - HN CYS 123 8.91 +/- 0.83 0.137% * 0.2248% (0.48 0.02 0.02) = 0.001% HB3 GLN 102 - HN ARG+ 53 10.36 +/- 1.89 0.077% * 0.3504% (0.76 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN ARG+ 53 15.44 +/- 2.58 0.015% * 0.2596% (0.56 0.02 0.02) = 0.000% HB3 MET 118 - HN CYS 123 15.01 +/- 1.33 0.005% * 0.4263% (0.92 0.02 0.02) = 0.000% HB2 GLU- 10 - HN ARG+ 53 17.89 +/- 3.16 0.004% * 0.3150% (0.68 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN ARG+ 53 18.03 +/- 2.46 0.003% * 0.1885% (0.41 0.02 0.02) = 0.000% HB2 GLU- 10 - HN CYS 123 48.51 +/-16.15 0.000% * 0.3172% (0.68 0.02 0.02) = 0.000% HB3 PRO 35 - HN ARG+ 53 21.55 +/- 2.30 0.001% * 0.1021% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN CYS 123 54.89 +/-14.86 0.000% * 0.2614% (0.56 0.02 0.02) = 0.000% HB2 LEU 23 - HN ARG+ 53 22.78 +/- 2.42 0.000% * 0.1415% (0.30 0.02 0.02) = 0.000% HB3 MET 118 - HN ARG+ 53 36.73 +/- 8.38 0.000% * 0.4233% (0.91 0.02 0.02) = 0.000% HB3 GLN 102 - HN CYS 123 43.26 +/- 9.91 0.000% * 0.3529% (0.76 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN CYS 123 48.51 +/-12.09 0.000% * 0.1899% (0.41 0.02 0.02) = 0.000% HB3 GLU- 54 - HN CYS 123 47.26 +/-12.38 0.000% * 0.3698% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ARG+ 53 41.80 +/- 9.71 0.000% * 0.2232% (0.48 0.02 0.02) = 0.000% HB3 CYS 123 - HN ARG+ 53 48.28 +/-11.42 0.000% * 0.4585% (0.99 0.02 0.02) = 0.000% HB3 GLN 16 - HN CYS 123 47.12 +/-11.78 0.000% * 0.3857% (0.83 0.02 0.02) = 0.000% HB3 GLU- 56 - HN CYS 123 47.97 +/-11.93 0.000% * 0.1575% (0.34 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 123 54.98 +/-15.77 0.000% * 0.1028% (0.22 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 123 47.85 +/-10.86 0.000% * 0.1351% (0.29 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 123 51.28 +/-15.01 0.000% * 0.1425% (0.31 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1100 (4.12, 8.43, 123.78 ppm): 20 chemical-shift based assignments, quality = 0.842, support = 4.57, residual support = 21.4: * O HA ARG+ 53 - HN ARG+ 53 2.76 +/- 0.09 68.487% * 56.1739% (0.95 4.18 12.41) = 75.046% kept HD3 PRO 52 - HN ARG+ 53 3.40 +/- 0.84 31.360% * 40.7906% (0.50 5.74 48.36) = 24.953% kept HD2 PRO 59 - HN ARG+ 53 10.64 +/- 1.91 0.045% * 0.2416% (0.86 0.02 0.02) = 0.000% HA LYS+ 44 - HN ARG+ 53 13.79 +/- 3.03 0.029% * 0.1551% (0.55 0.02 0.02) = 0.000% HA2 GLY 71 - HN ARG+ 53 12.75 +/- 1.91 0.015% * 0.1913% (0.68 0.02 0.02) = 0.000% HA VAL 105 - HN ARG+ 53 11.96 +/- 2.70 0.024% * 0.1145% (0.41 0.02 0.02) = 0.000% HB THR 106 - HN ARG+ 53 13.40 +/- 2.19 0.010% * 0.2498% (0.89 0.02 0.02) = 0.000% HA THR 46 - HN ARG+ 53 12.20 +/- 1.46 0.013% * 0.1913% (0.68 0.02 0.02) = 0.000% HA ALA 70 - HN ARG+ 53 11.69 +/- 1.24 0.016% * 0.0377% (0.13 0.02 0.02) = 0.000% HB2 SER 88 - HN ARG+ 53 21.02 +/- 2.93 0.001% * 0.1249% (0.44 0.02 0.02) = 0.000% HB THR 106 - HN CYS 123 41.24 +/- 8.48 0.000% * 0.2515% (0.89 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 123 52.52 +/-15.09 0.000% * 0.1562% (0.55 0.02 0.02) = 0.000% HD2 PRO 59 - HN CYS 123 50.03 +/-13.89 0.000% * 0.2433% (0.86 0.02 0.02) = 0.000% HA ARG+ 53 - HN CYS 123 46.57 +/-11.03 0.000% * 0.2707% (0.96 0.02 0.02) = 0.000% HA VAL 105 - HN CYS 123 42.34 +/- 8.39 0.000% * 0.1153% (0.41 0.02 0.02) = 0.000% HB2 SER 88 - HN CYS 123 53.47 +/-14.43 0.000% * 0.1257% (0.45 0.02 0.02) = 0.000% HA THR 46 - HN CYS 123 52.27 +/-14.33 0.000% * 0.1927% (0.68 0.02 0.02) = 0.000% HA2 GLY 71 - HN CYS 123 48.86 +/- 9.75 0.000% * 0.1927% (0.68 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 123 47.85 +/-10.86 0.000% * 0.1433% (0.51 0.02 0.02) = 0.000% HA ALA 70 - HN CYS 123 49.75 +/-10.92 0.000% * 0.0380% (0.13 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1101 (4.50, 8.43, 123.78 ppm): 16 chemical-shift based assignments, quality = 0.523, support = 3.4, residual support = 23.7: * O HA CYS 123 - HN CYS 123 2.91 +/- 0.05 62.518% * 36.2144% (0.76 1.27 1.07) = 52.214% kept HD3 PRO 52 - HN ARG+ 53 3.40 +/- 0.84 36.413% * 56.8845% (0.26 5.74 48.36) = 47.769% kept HA LYS+ 55 - HN ARG+ 53 6.28 +/- 0.52 0.840% * 0.7353% (0.98 0.02 0.38) = 0.014% HA VAL 73 - HN ARG+ 53 8.18 +/- 1.17 0.178% * 0.2930% (0.39 0.02 0.02) = 0.001% HA ASN 76 - HN ARG+ 53 11.87 +/- 2.14 0.024% * 0.4200% (0.56 0.02 0.02) = 0.000% HA SER 77 - HN ARG+ 53 12.30 +/- 1.90 0.015% * 0.6435% (0.86 0.02 0.02) = 0.000% HB THR 46 - HN ARG+ 53 13.91 +/- 1.71 0.007% * 0.7353% (0.98 0.02 0.02) = 0.000% HA LYS+ 78 - HN ARG+ 53 15.40 +/- 2.39 0.004% * 0.2290% (0.30 0.02 0.02) = 0.000% HA LYS+ 78 - HN CYS 123 45.33 +/-12.00 0.000% * 0.2306% (0.31 0.02 0.02) = 0.000% HA SER 77 - HN CYS 123 45.55 +/-10.75 0.000% * 0.6482% (0.86 0.02 0.02) = 0.000% HA LYS+ 55 - HN CYS 123 47.13 +/-12.03 0.000% * 0.7406% (0.99 0.02 0.02) = 0.000% HA ASN 76 - HN CYS 123 45.71 +/-10.42 0.000% * 0.4230% (0.56 0.02 0.02) = 0.000% HB THR 46 - HN CYS 123 52.78 +/-14.54 0.000% * 0.7406% (0.99 0.02 0.02) = 0.000% HA CYS 123 - HN ARG+ 53 48.00 +/-10.77 0.000% * 0.5670% (0.76 0.02 0.02) = 0.000% HA VAL 73 - HN CYS 123 47.57 +/- 9.57 0.000% * 0.2951% (0.39 0.02 0.02) = 0.000% HD3 PRO 52 - HN CYS 123 47.85 +/-10.86 0.000% * 0.1998% (0.27 0.02 0.02) = 0.000% Distance limit 5.10 A violated in 0 structures by 0.00 A, kept. Peak 1102 (3.47, 8.82, 121.40 ppm): 8 chemical-shift based assignments, quality = 0.972, support = 3.23, residual support = 6.39: * O HB3 PRO 31 - HN LYS+ 32 3.98 +/- 0.15 81.686% * 35.7893% (1.00 3.00 6.53) = 82.861% kept HD3 PRO 31 - HN LYS+ 32 5.69 +/- 0.02 9.800% * 52.4768% (0.94 4.66 6.53) = 14.576% kept HA1 GLY 30 - HN LYS+ 32 5.87 +/- 0.09 8.168% * 11.0643% (0.41 2.26 1.09) = 2.562% kept HA1 GLY 71 - HN LYS+ 32 19.45 +/- 4.98 0.059% * 0.2199% (0.92 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 32 14.84 +/- 3.16 0.146% * 0.0687% (0.29 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 32 15.67 +/- 1.71 0.029% * 0.2232% (0.93 0.02 0.02) = 0.000% HB3 SER 69 - HN LYS+ 32 16.48 +/- 4.92 0.110% * 0.0417% (0.17 0.02 0.02) = 0.000% HA VAL 80 - HN LYS+ 32 24.24 +/- 3.21 0.002% * 0.1160% (0.48 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.00 A, kept. Peak 1103 (1.48, 9.49, 134.56 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 2.53, residual support = 11.6: O QB ALA 70 - HN ALA 70 2.44 +/- 0.43 98.419% * 98.1969% (1.00 2.53 11.57) = 99.995% kept HB2 LYS+ 72 - HN ALA 70 7.36 +/- 1.41 0.520% * 0.2654% (0.34 0.02 0.31) = 0.001% HG3 LYS+ 72 - HN ALA 70 7.85 +/- 1.89 0.605% * 0.1940% (0.25 0.02 0.31) = 0.001% HB3 LEU 67 - HN ALA 70 8.15 +/- 1.31 0.252% * 0.4405% (0.57 0.02 0.02) = 0.001% HG3 PRO 52 - HN ALA 70 8.68 +/- 1.43 0.134% * 0.5034% (0.65 0.02 0.02) = 0.001% HG LEU 74 - HN ALA 70 9.36 +/- 0.77 0.052% * 0.1834% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN ALA 70 23.18 +/- 5.26 0.018% * 0.2163% (0.28 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1104 (8.00, 7.98, 120.59 ppm): 2 diagonal assignments: * HN LEU 43 - HN LEU 43 (0.68) kept HE22 GLN 16 - HE22 GLN 16 (0.63) kept Peak 1106 (3.93, 8.45, 129.16 ppm): 11 chemical-shift based assignments, quality = 0.974, support = 4.18, residual support = 104.2: * O HA LEU 74 - HN LEU 74 2.70 +/- 0.22 84.355% * 55.6999% (0.99 4.25 96.96) = 95.671% kept HD3 PRO 52 - HN LEU 74 4.94 +/- 0.85 3.748% * 33.7545% (0.65 3.92 445.64) = 2.576% kept HB3 SER 77 - HN LEU 74 6.60 +/- 2.54 9.411% * 9.1082% (0.67 1.03 0.02) = 1.745% kept HB2 SER 77 - HN LEU 74 7.37 +/- 2.60 1.919% * 0.1277% (0.48 0.02 0.02) = 0.005% HB THR 96 - HN LEU 74 8.14 +/- 2.06 0.342% * 0.2600% (0.98 0.02 0.02) = 0.002% HA THR 96 - HN LEU 74 8.51 +/- 1.77 0.198% * 0.1485% (0.56 0.02 0.02) = 0.001% HA ILE 48 - HN LEU 74 11.82 +/- 2.22 0.024% * 0.0580% (0.22 0.02 0.02) = 0.000% HA LYS+ 44 - HN LEU 74 16.38 +/- 2.54 0.004% * 0.2361% (0.89 0.02 0.02) = 0.000% HA1 GLY 114 - HN LEU 74 28.29 +/- 4.60 0.000% * 0.1078% (0.41 0.02 0.02) = 0.000% HA VAL 122 - HN LEU 74 45.97 +/- 9.40 0.000% * 0.2421% (0.91 0.02 0.02) = 0.000% HB3 CYS 121 - HN LEU 74 44.09 +/- 8.12 0.000% * 0.2571% (0.97 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1107 (1.17, 8.45, 129.16 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 6.33, residual support = 97.0: HG LEU 74 - HN LEU 74 2.88 +/- 0.86 64.633% * 54.2782% (0.96 6.70 96.96) = 70.377% kept * O HB2 LEU 74 - HN LEU 74 3.33 +/- 0.40 32.684% * 45.1718% (0.99 5.44 96.96) = 29.618% kept HB ILE 68 - HN LEU 74 6.44 +/- 1.34 2.603% * 0.1008% (0.60 0.02 9.71) = 0.005% QG2 THR 106 - HN LEU 74 11.56 +/- 2.20 0.039% * 0.1629% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN LEU 74 10.95 +/- 2.00 0.037% * 0.1658% (0.99 0.02 0.02) = 0.000% HG3 PRO 59 - HN LEU 74 15.96 +/- 2.04 0.004% * 0.1206% (0.72 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1108 (1.28, 8.45, 129.16 ppm): 6 chemical-shift based assignments, quality = 0.819, support = 5.99, residual support = 97.0: HG LEU 74 - HN LEU 74 2.88 +/- 0.86 66.471% * 53.4068% (0.75 6.70 96.96) = 69.793% kept * O HB3 LEU 74 - HN LEU 74 3.31 +/- 0.50 33.438% * 45.9500% (0.99 4.34 96.96) = 30.207% kept HB2 LYS+ 55 - HN LEU 74 10.45 +/- 1.49 0.046% * 0.1767% (0.83 0.02 0.02) = 0.000% HB2 LYS+ 81 - HN LEU 74 13.28 +/- 2.02 0.033% * 0.2097% (0.98 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 74 13.63 +/- 1.91 0.010% * 0.1283% (0.60 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN LEU 74 17.51 +/- 2.58 0.002% * 0.1283% (0.60 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1109 (-0.06, 8.45, 129.16 ppm): 1 chemical-shift based assignment, quality = 0.989, support = 5.33, residual support = 97.0: * QD1 LEU 74 - HN LEU 74 3.15 +/- 1.02 100.000% *100.0000% (0.99 5.33 96.96) = 100.000% kept Distance limit 4.61 A violated in 0 structures by 0.02 A, kept. Peak 1110 (2.52, 8.26, 122.13 ppm): 6 chemical-shift based assignments, quality = 0.368, support = 1.82, residual support = 7.86: O HB2 ASP- 115 - HN ASP- 115 2.94 +/- 0.42 99.976% * 91.8142% (0.37 1.82 7.86) = 100.000% kept HG3 PRO 35 - HN ASP- 115 38.37 +/-12.76 0.019% * 0.5331% (0.19 0.02 0.02) = 0.000% HB2 ASP- 36 - HN ASP- 115 39.59 +/-13.51 0.004% * 2.3366% (0.85 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 115 33.00 +/- 8.06 0.001% * 2.4555% (0.89 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 115 30.53 +/- 5.31 0.000% * 1.9418% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN ASP- 115 30.43 +/- 7.43 0.000% * 0.9188% (0.33 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1111 (9.50, 9.50, 128.89 ppm): 1 diagonal assignment: * HE1 TRP 51 - HE1 TRP 51 (1.00) kept Peak 1112 (7.31, 9.50, 128.89 ppm): 8 chemical-shift based assignments, quality = 0.595, support = 1.52, residual support = 28.7: O HZ2 TRP 51 - HE1 TRP 51 2.85 +/- 0.00 79.741% * 35.3073% (0.45 1.61 39.61) = 69.760% kept HE21 GLN 16 - HE1 TRP 51 5.33 +/- 2.36 20.149% * 60.5676% (0.93 1.33 3.66) = 30.238% kept HN ILE 48 - HE1 TRP 51 11.35 +/- 2.24 0.060% * 0.4773% (0.49 0.02 0.30) = 0.001% HN VAL 47 - HE1 TRP 51 13.08 +/- 2.28 0.018% * 0.9277% (0.95 0.02 0.29) = 0.000% QE PHE 34 - HE1 TRP 51 13.41 +/- 2.03 0.012% * 0.4397% (0.45 0.02 0.02) = 0.000% QD PHE 34 - HE1 TRP 51 14.51 +/- 1.82 0.006% * 0.8795% (0.90 0.02 0.02) = 0.000% HN ARG+ 84 - HE1 TRP 51 15.68 +/- 2.48 0.005% * 0.9613% (0.98 0.02 0.02) = 0.000% HZ PHE 34 - HE1 TRP 51 14.70 +/- 2.62 0.009% * 0.4397% (0.45 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1113 (7.14, 9.50, 128.89 ppm): 2 chemical-shift based assignments, quality = 0.565, support = 2.05, residual support = 35.7: O HD1 TRP 51 - HE1 TRP 51 2.64 +/- 0.00 83.062% * 62.3486% (0.57 2.14 39.61) = 89.036% kept HE21 GLN 16 - HE1 TRP 51 5.33 +/- 2.36 16.938% * 37.6514% (0.55 1.33 3.66) = 10.964% kept Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1114 (2.80, 9.50, 128.89 ppm): 11 chemical-shift based assignments, quality = 0.896, support = 3.42, residual support = 37.4: HD3 PRO 52 - HE1 TRP 51 4.91 +/- 0.89 87.776% * 95.7003% (0.90 3.43 37.40) = 99.920% kept HA2 GLY 58 - HE1 TRP 51 13.20 +/- 3.93 7.732% * 0.6009% (0.97 0.02 0.02) = 0.055% HA1 GLY 58 - HE1 TRP 51 12.52 +/- 3.21 2.371% * 0.5465% (0.88 0.02 0.02) = 0.015% HB3 ASN 57 - HE1 TRP 51 14.56 +/- 4.05 1.002% * 0.4028% (0.65 0.02 0.02) = 0.005% HE3 LYS+ 32 - HE1 TRP 51 16.51 +/- 4.27 0.367% * 0.5584% (0.90 0.02 0.02) = 0.002% HB2 LEU 90 - HE1 TRP 51 16.97 +/- 3.48 0.101% * 0.6227% (1.00 0.02 0.02) = 0.001% HB3 ASN 15 - HE1 TRP 51 12.49 +/- 2.49 0.555% * 0.0843% (0.14 0.02 0.02) = 0.001% HB3 ASN 89 - HE1 TRP 51 18.26 +/- 3.31 0.080% * 0.5201% (0.84 0.02 0.02) = 0.000% HE3 LYS+ 111 - HE1 TRP 51 25.30 +/- 4.58 0.013% * 0.4522% (0.73 0.02 0.02) = 0.000% HB2 ASN 119 - HE1 TRP 51 39.24 +/- 8.66 0.002% * 0.4028% (0.65 0.02 0.02) = 0.000% HB3 ASN 119 - HE1 TRP 51 39.33 +/- 8.26 0.002% * 0.1090% (0.18 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 3 structures by 0.22 A, kept. Peak 1115 (2.22, 9.50, 128.89 ppm): 15 chemical-shift based assignments, quality = 0.523, support = 3.13, residual support = 34.4: HD3 PRO 52 - HE1 TRP 51 4.91 +/- 0.89 59.689% * 37.1587% (0.51 3.43 37.40) = 87.948% kept HG3 GLU- 54 - HE1 TRP 51 8.12 +/- 4.11 29.562% * 5.7583% (0.41 0.65 0.02) = 6.750% kept HB3 PRO 52 - HE1 TRP 51 7.56 +/- 1.03 2.729% * 32.3487% (0.98 1.54 37.40) = 3.501% kept HB2 GLU- 50 - HE1 TRP 51 8.79 +/- 0.99 1.988% * 21.9628% (0.92 1.11 11.58) = 1.732% kept HG3 GLU- 75 - HE1 TRP 51 9.59 +/- 2.94 3.225% * 0.3577% (0.84 0.02 0.02) = 0.046% HG2 GLU- 56 - HE1 TRP 51 11.79 +/- 2.75 1.929% * 0.2253% (0.53 0.02 0.02) = 0.017% HG3 GLU- 10 - HE1 TRP 51 17.17 +/- 4.12 0.257% * 0.2424% (0.57 0.02 0.02) = 0.002% HA1 GLY 58 - HE1 TRP 51 12.52 +/- 3.21 0.370% * 0.1581% (0.37 0.02 0.02) = 0.002% HG3 GLU- 107 - HE1 TRP 51 17.06 +/- 3.65 0.053% * 0.4051% (0.95 0.02 0.02) = 0.001% HB VAL 80 - HE1 TRP 51 14.16 +/- 2.82 0.180% * 0.0847% (0.20 0.02 0.02) = 0.001% HG3 GLU- 109 - HE1 TRP 51 20.61 +/- 4.10 0.014% * 0.3577% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 113 - HE1 TRP 51 26.89 +/- 5.48 0.004% * 0.1191% (0.28 0.02 0.02) = 0.000% HG3 MET 118 - HE1 TRP 51 37.04 +/- 8.28 0.000% * 0.4282% (1.00 0.02 0.02) = 0.000% HG3 MET 126 - HE1 TRP 51 57.55 +/-11.35 0.000% * 0.3272% (0.76 0.02 0.02) = 0.000% HG2 MET 126 - HE1 TRP 51 57.69 +/-11.17 0.000% * 0.0661% (0.15 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.01 A, kept. Peak 1116 (1.91, 9.50, 128.89 ppm): 14 chemical-shift based assignments, quality = 0.367, support = 3.06, residual support = 33.1: HD3 PRO 52 - HE1 TRP 51 4.91 +/- 0.89 54.496% * 71.9702% (0.30 3.43 37.40) = 88.411% kept HB3 GLU- 54 - HE1 TRP 51 7.44 +/- 3.45 29.646% * 17.1388% (0.87 0.28 0.02) = 11.453% kept HB2 GLU- 75 - HE1 TRP 51 9.00 +/- 3.08 8.011% * 0.3089% (0.22 0.02 0.02) = 0.056% HB3 GLN 16 - HE1 TRP 51 8.57 +/- 2.33 6.459% * 0.2746% (0.20 0.02 3.66) = 0.040% HB3 GLN 102 - HE1 TRP 51 10.82 +/- 2.43 0.778% * 1.2443% (0.90 0.02 0.02) = 0.022% HB3 GLU- 56 - HE1 TRP 51 11.44 +/- 2.83 0.526% * 1.3390% (0.97 0.02 0.02) = 0.016% HD3 LYS+ 63 - HE1 TRP 51 17.72 +/- 2.75 0.031% * 1.3752% (0.99 0.02 0.02) = 0.001% HB ILE 29 - HE1 TRP 51 18.41 +/- 3.26 0.032% * 1.0075% (0.73 0.02 0.02) = 0.001% HB2 LEU 23 - HE1 TRP 51 22.33 +/- 3.35 0.008% * 1.3125% (0.95 0.02 0.02) = 0.000% HB3 PRO 35 - HE1 TRP 51 21.52 +/- 2.10 0.007% * 1.2035% (0.87 0.02 0.02) = 0.000% HG2 PRO 112 - HE1 TRP 51 24.71 +/- 4.71 0.005% * 0.5207% (0.38 0.02 0.02) = 0.000% HB2 PRO 116 - HE1 TRP 51 32.71 +/- 7.21 0.001% * 0.6220% (0.45 0.02 0.02) = 0.000% HB3 MET 118 - HE1 TRP 51 37.19 +/- 7.93 0.000% * 1.0075% (0.73 0.02 0.02) = 0.000% HB3 CYS 123 - HE1 TRP 51 48.66 +/-10.94 0.000% * 0.6753% (0.49 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.12 A, kept. Peak 1117 (1.75, 9.50, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.312, support = 2.38, residual support = 19.7: HD3 PRO 52 - HE1 TRP 51 4.91 +/- 0.89 35.347% * 39.8851% (0.22 3.43 37.40) = 50.299% kept HB3 ARG+ 53 - HE1 TRP 51 5.37 +/- 2.69 43.444% * 29.3585% (0.41 1.34 1.12) = 45.504% kept HB3 GLU- 50 - HE1 TRP 51 8.20 +/- 1.35 3.652% * 27.2058% (0.41 1.24 11.58) = 3.545% kept HB VAL 94 - HE1 TRP 51 7.46 +/- 2.84 17.501% * 1.0421% (0.98 0.02 0.02) = 0.651% HB2 ARG+ 84 - HE1 TRP 51 17.16 +/- 2.38 0.029% * 1.0057% (0.95 0.02 0.02) = 0.001% HB2 HIS+ 7 - HE1 TRP 51 21.90 +/- 4.87 0.015% * 1.0260% (0.97 0.02 0.02) = 0.001% HG2 LYS+ 108 - HE1 TRP 51 18.47 +/- 3.19 0.012% * 0.4767% (0.45 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.09 A, kept. Peak 1118 (1.43, 9.50, 128.89 ppm): 10 chemical-shift based assignments, quality = 0.414, support = 0.99, residual support = 1.05: HG LEU 74 - HE1 TRP 51 5.55 +/- 1.95 72.970% * 62.3944% (0.35 1.08 1.16) = 90.197% kept HG3 LYS+ 55 - HE1 TRP 51 9.57 +/- 3.00 25.634% * 19.1614% (1.00 0.12 0.02) = 9.731% kept HB3 LYS+ 60 - HE1 TRP 51 16.72 +/- 3.47 0.735% * 3.0284% (0.92 0.02 0.02) = 0.044% HD3 LYS+ 44 - HE1 TRP 51 15.75 +/- 3.22 0.256% * 2.7402% (0.84 0.02 0.02) = 0.014% HG LEU 90 - HE1 TRP 51 17.10 +/- 3.59 0.077% * 2.8457% (0.87 0.02 0.02) = 0.004% QB ALA 42 - HE1 TRP 51 15.57 +/- 1.54 0.144% * 1.1190% (0.34 0.02 0.02) = 0.003% HG3 LYS+ 108 - HE1 TRP 51 19.00 +/- 3.16 0.047% * 2.7402% (0.84 0.02 0.02) = 0.003% QG2 THR 38 - HE1 TRP 51 17.90 +/- 2.30 0.064% * 1.3487% (0.41 0.02 0.02) = 0.002% QB ALA 37 - HE1 TRP 51 19.15 +/- 2.94 0.056% * 1.3487% (0.41 0.02 0.02) = 0.001% HD3 LYS+ 113 - HE1 TRP 51 28.10 +/- 6.24 0.018% * 3.2733% (1.00 0.02 0.02) = 0.001% Distance limit 5.05 A violated in 2 structures by 0.18 A, kept. Peak 1119 (9.29, 9.30, 121.49 ppm): 1 diagonal assignment: * HN ILE 29 - HN ILE 29 (0.80) kept Peak 1120 (4.31, 9.30, 121.49 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 4.97, residual support = 71.8: * O HA ILE 29 - HN ILE 29 2.91 +/- 0.02 99.660% * 98.4794% (1.00 4.97 71.79) = 99.999% kept HA PRO 104 - HN ILE 29 18.32 +/- 6.75 0.236% * 0.3441% (0.86 0.02 0.02) = 0.001% HA THR 106 - HN ILE 29 20.39 +/- 7.22 0.054% * 0.0989% (0.25 0.02 0.02) = 0.000% HA LEU 90 - HN ILE 29 24.03 +/- 6.40 0.030% * 0.1631% (0.41 0.02 0.02) = 0.000% HA VAL 73 - HN ILE 29 17.99 +/- 2.82 0.003% * 0.3377% (0.85 0.02 0.02) = 0.000% HA VAL 94 - HN ILE 29 17.19 +/- 3.98 0.011% * 0.0695% (0.17 0.02 0.02) = 0.000% HD3 PRO 52 - HN ILE 29 16.45 +/- 2.04 0.004% * 0.1516% (0.38 0.02 0.02) = 0.000% HA PRO 112 - HN ILE 29 27.92 +/- 8.93 0.002% * 0.3557% (0.89 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 1121 (5.96, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.277, support = 3.82, residual support = 14.4: O HA ASP- 28 - HN ILE 29 2.37 +/- 0.10 100.000% *100.0000% (0.28 3.82 14.37) = 100.000% kept Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 1122 (9.87, 9.03, 115.09 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1124 (0.83, 9.30, 121.49 ppm): 15 chemical-shift based assignments, quality = 0.999, support = 4.07, residual support = 71.8: * QD1 ILE 29 - HN ILE 29 3.93 +/- 0.67 96.468% * 95.8803% (1.00 4.07 71.79) = 99.986% kept QG1 VAL 94 - HN ILE 29 13.87 +/- 3.40 1.418% * 0.3776% (0.80 0.02 0.02) = 0.006% QG1 VAL 13 - HN ILE 29 12.30 +/- 2.22 0.508% * 0.4623% (0.98 0.02 0.02) = 0.003% QG2 VAL 13 - HN ILE 29 12.09 +/- 2.83 0.536% * 0.3776% (0.80 0.02 0.02) = 0.002% QD1 ILE 100 - HN ILE 29 16.40 +/- 4.48 0.284% * 0.4421% (0.94 0.02 0.02) = 0.001% QD2 LEU 17 - HN ILE 29 12.02 +/- 1.64 0.297% * 0.2670% (0.57 0.02 0.02) = 0.001% QD2 LEU 90 - HN ILE 29 20.86 +/- 5.59 0.163% * 0.2114% (0.45 0.02 0.02) = 0.000% QD2 LEU 67 - HN ILE 29 15.26 +/- 3.31 0.172% * 0.1050% (0.22 0.02 0.02) = 0.000% HB ILE 101 - HN ILE 29 17.15 +/- 3.31 0.065% * 0.1939% (0.41 0.02 0.02) = 0.000% HG LEU 74 - HN ILE 29 16.76 +/- 2.69 0.047% * 0.1794% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 29 37.48 +/-13.05 0.013% * 0.2670% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 29 26.91 +/- 9.10 0.017% * 0.1609% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ILE 29 37.58 +/-12.87 0.005% * 0.3425% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN ILE 29 30.40 +/- 9.54 0.003% * 0.4091% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN ILE 29 30.05 +/- 9.43 0.002% * 0.3240% (0.69 0.02 0.02) = 0.000% Distance limit 4.96 A violated in 0 structures by 0.00 A, kept. Peak 1125 (1.93, 9.30, 121.49 ppm): 15 chemical-shift based assignments, quality = 0.999, support = 5.35, residual support = 71.8: * O HB ILE 29 - HN ILE 29 2.98 +/- 0.56 98.967% * 97.0318% (1.00 5.35 71.79) = 99.997% kept HB2 LEU 23 - HN ILE 29 7.65 +/- 1.76 0.713% * 0.3254% (0.90 0.02 0.02) = 0.002% HG3 PRO 31 - HN ILE 29 9.21 +/- 0.49 0.217% * 0.1362% (0.37 0.02 0.02) = 0.000% HB3 GLN 102 - HN ILE 29 18.76 +/- 6.30 0.047% * 0.1627% (0.45 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ILE 29 19.88 +/- 3.87 0.017% * 0.2347% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ILE 29 21.43 +/- 4.78 0.015% * 0.1627% (0.45 0.02 0.02) = 0.000% HB3 PRO 35 - HN ILE 29 18.13 +/- 2.07 0.004% * 0.3502% (0.96 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 29 28.11 +/-10.03 0.004% * 0.3031% (0.83 0.02 0.02) = 0.000% HD3 PRO 52 - HN ILE 29 16.45 +/- 2.04 0.009% * 0.1124% (0.31 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ILE 29 22.59 +/- 4.01 0.002% * 0.3147% (0.87 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ILE 29 20.23 +/- 3.20 0.003% * 0.1492% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ILE 29 23.48 +/- 4.60 0.001% * 0.2347% (0.65 0.02 0.02) = 0.000% HB2 PRO 116 - HN ILE 29 34.47 +/-11.54 0.001% * 0.3254% (0.90 0.02 0.02) = 0.000% HG3 PRO 116 - HN ILE 29 33.15 +/-11.18 0.001% * 0.0560% (0.15 0.02 0.02) = 0.000% HB3 MET 118 - HN ILE 29 38.87 +/-12.41 0.000% * 0.1009% (0.28 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1127 (6.64, 6.64, 110.14 ppm): 1 diagonal assignment: * HE21 GLN 102 - HE21 GLN 102 (0.98) kept Peak 1129 (8.28, 8.28, 120.11 ppm): 2 diagonal assignments: * HN ASN 89 - HN ASN 89 (0.91) kept HN GLN 16 - HN GLN 16 (0.32) kept Peak 1130 (4.37, 8.28, 120.11 ppm): 45 chemical-shift based assignments, quality = 0.271, support = 1.1, residual support = 1.09: O HA SER 88 - HN ASN 89 2.61 +/- 0.32 99.117% * 21.1978% (0.27 1.11 1.10) = 99.318% kept HD3 PRO 52 - HN GLN 16 7.97 +/- 1.15 0.271% * 51.8437% (0.25 3.02 708.91) = 0.663% HA TRP 51 - HN GLN 16 8.31 +/- 1.64 0.336% * 0.6034% (0.43 0.02 3.66) = 0.010% HA VAL 73 - HN GLN 16 9.72 +/- 1.72 0.141% * 0.9948% (0.71 0.02 3.84) = 0.007% HB3 HIS+ 4 - HN GLU- 12 13.97 +/- 3.26 0.052% * 0.2042% (0.15 0.02 0.02) = 0.001% HA VAL 73 - HN ASN 89 15.77 +/- 2.80 0.004% * 1.3735% (0.98 0.02 0.02) = 0.000% HA VAL 73 - HN GLU- 12 14.06 +/- 2.90 0.018% * 0.2061% (0.15 0.02 0.02) = 0.000% HA ASN 57 - HN GLN 16 18.13 +/- 3.36 0.004% * 0.8310% (0.59 0.02 0.02) = 0.000% HA2 GLY 26 - HN GLN 16 18.93 +/- 3.41 0.003% * 0.9411% (0.67 0.02 0.02) = 0.000% HA1 GLY 26 - HN GLN 16 19.03 +/- 3.74 0.004% * 0.6436% (0.46 0.02 0.02) = 0.000% HA2 GLY 26 - HN ASN 89 30.36 +/- 8.98 0.002% * 1.2994% (0.93 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN ASN 89 30.67 +/- 7.93 0.002% * 1.3614% (0.97 0.02 0.02) = 0.000% HB3 HIS+ 4 - HN GLN 16 19.23 +/- 3.58 0.002% * 0.9861% (0.70 0.02 0.02) = 0.000% HA ASN 57 - HN ASN 89 22.88 +/- 5.51 0.001% * 1.1473% (0.82 0.02 0.02) = 0.000% HA TRP 51 - HN GLU- 12 13.68 +/- 1.91 0.009% * 0.1250% (0.09 0.02 0.02) = 0.000% HA1 GLY 26 - HN ASN 89 30.41 +/- 9.17 0.001% * 0.8886% (0.64 0.02 0.02) = 0.000% HA LYS+ 60 - HN ASN 89 25.21 +/- 6.18 0.001% * 1.2680% (0.91 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLN 16 20.72 +/- 3.07 0.001% * 0.9184% (0.66 0.02 0.02) = 0.000% HA THR 38 - HN GLN 16 21.57 +/- 4.10 0.001% * 0.9752% (0.70 0.02 0.02) = 0.000% HA TRP 51 - HN ASN 89 18.85 +/- 2.24 0.001% * 0.8331% (0.60 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 12 13.29 +/- 1.30 0.011% * 0.0712% (0.05 0.02 0.02) = 0.000% HA SER 88 - HN GLN 16 21.64 +/- 4.11 0.003% * 0.2766% (0.20 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASN 89 17.92 +/- 1.90 0.001% * 0.4747% (0.34 0.02 0.02) = 0.000% HA ALA 37 - HN GLN 16 22.85 +/- 4.31 0.001% * 0.8630% (0.62 0.02 0.02) = 0.000% HA HIS+ 3 - HN GLU- 12 16.22 +/- 3.09 0.004% * 0.1084% (0.08 0.02 0.02) = 0.000% HA MET 1 - HN GLN 16 23.93 +/- 4.92 0.001% * 0.7603% (0.54 0.02 0.02) = 0.000% HA HIS+ 3 - HN GLN 16 20.75 +/- 2.82 0.001% * 0.5234% (0.37 0.02 0.02) = 0.000% HA MET 1 - HN GLU- 12 20.02 +/- 4.44 0.002% * 0.1575% (0.11 0.02 0.02) = 0.000% HA MET 1 - HN ASN 89 33.38 +/-10.07 0.000% * 1.0497% (0.75 0.02 0.02) = 0.000% HA HIS+ 3 - HN ASN 89 31.30 +/- 7.86 0.000% * 0.7227% (0.52 0.02 0.02) = 0.000% HB THR 61 - HN ASN 89 23.93 +/- 5.78 0.001% * 0.2406% (0.17 0.02 0.02) = 0.000% HB THR 61 - HN GLN 16 19.94 +/- 3.09 0.001% * 0.1742% (0.12 0.02 0.02) = 0.000% HA ALA 37 - HN ASN 89 31.15 +/- 6.24 0.000% * 1.1915% (0.85 0.02 0.02) = 0.000% HA THR 38 - HN ASN 89 30.22 +/- 5.06 0.000% * 1.3464% (0.96 0.02 0.02) = 0.000% HA SER 88 - HN GLU- 12 23.81 +/- 6.05 0.003% * 0.0573% (0.04 0.02 0.02) = 0.000% HA ASN 57 - HN GLU- 12 22.36 +/- 3.76 0.001% * 0.1721% (0.12 0.02 0.02) = 0.000% HA THR 38 - HN GLU- 12 26.15 +/- 5.97 0.001% * 0.2020% (0.14 0.02 0.02) = 0.000% HA ALA 37 - HN GLU- 12 27.37 +/- 6.42 0.001% * 0.1787% (0.13 0.02 0.02) = 0.000% HA2 GLY 26 - HN GLU- 12 21.81 +/- 4.49 0.001% * 0.1949% (0.14 0.02 0.02) = 0.000% HA1 GLY 26 - HN GLU- 12 21.81 +/- 4.75 0.001% * 0.1333% (0.10 0.02 0.02) = 0.000% HA LYS+ 117 - HN GLN 16 34.93 +/- 8.18 0.000% * 0.8630% (0.62 0.02 0.02) = 0.000% HA LYS+ 117 - HN GLU- 12 34.70 +/-10.36 0.000% * 0.1787% (0.13 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLU- 12 24.75 +/- 3.25 0.000% * 0.1902% (0.14 0.02 0.02) = 0.000% HA LYS+ 117 - HN ASN 89 42.93 +/- 9.09 0.000% * 1.1915% (0.85 0.02 0.02) = 0.000% HB THR 61 - HN GLU- 12 24.19 +/- 3.30 0.000% * 0.0361% (0.03 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1131 (7.31, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1132 (6.82, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1133 (6.82, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1134 (7.32, 6.82, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1135 (4.26, 8.82, 115.02 ppm): 19 chemical-shift based assignments, quality = 0.962, support = 2.83, residual support = 7.94: * O HA GLU- 56 - HN ASN 57 3.12 +/- 0.46 83.193% * 76.7665% (0.97 2.88 8.14) = 97.543% kept HD3 PRO 59 - HN ASN 57 5.71 +/- 1.23 9.004% * 17.7006% (0.59 1.08 0.02) = 2.434% kept HA GLU- 54 - HN ASN 57 6.88 +/- 1.62 5.376% * 0.1198% (0.22 0.02 0.02) = 0.010% HA VAL 65 - HN ASN 57 8.71 +/- 2.33 0.923% * 0.3696% (0.67 0.02 0.02) = 0.005% HA PRO 59 - HN ASN 57 7.33 +/- 0.53 0.619% * 0.3696% (0.67 0.02 0.02) = 0.003% HA PRO 52 - HN ASN 57 7.72 +/- 1.37 0.654% * 0.3264% (0.59 0.02 0.02) = 0.003% HD3 PRO 52 - HN ASN 57 10.66 +/- 1.27 0.065% * 0.2242% (0.41 0.02 0.02) = 0.000% HA GLU- 75 - HN ASN 57 15.43 +/- 2.90 0.022% * 0.5193% (0.95 0.02 0.02) = 0.000% HA ALA 91 - HN ASN 57 16.59 +/- 4.39 0.029% * 0.3046% (0.55 0.02 0.02) = 0.000% HA VAL 73 - HN ASN 57 13.89 +/- 2.27 0.019% * 0.2988% (0.54 0.02 0.02) = 0.000% HA GLU- 18 - HN ASN 57 15.63 +/- 2.61 0.009% * 0.5381% (0.98 0.02 0.02) = 0.000% HA THR 106 - HN ASN 57 15.99 +/- 4.61 0.039% * 0.1065% (0.19 0.02 0.02) = 0.000% HA SER 49 - HN ASN 57 12.54 +/- 2.32 0.037% * 0.1065% (0.19 0.02 0.02) = 0.000% HA LYS+ 108 - HN ASN 57 20.99 +/- 4.75 0.008% * 0.3907% (0.71 0.02 0.02) = 0.000% HA ARG+ 84 - HN ASN 57 20.69 +/- 4.02 0.002% * 0.3907% (0.71 0.02 0.02) = 0.000% HA SER 85 - HN ASN 57 21.43 +/- 4.22 0.002% * 0.3264% (0.59 0.02 0.02) = 0.000% HA2 GLY 114 - HN ASN 57 30.34 +/- 7.26 0.001% * 0.5090% (0.93 0.02 0.02) = 0.000% HA HIS+ 8 - HN ASN 57 25.60 +/- 4.00 0.001% * 0.1661% (0.30 0.02 0.02) = 0.000% HA HIS+ 4 - HN ASN 57 28.73 +/- 3.67 0.000% * 0.4667% (0.85 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1136 (7.06, 7.06, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HE21 GLN 16 - HE21 GLN 16 Peak unassigned. Peak 1137 (7.63, 7.06, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1138 (7.63, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HE22 GLN 16 - HE22 GLN 16 Peak unassigned. Peak 1139 (7.06, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1140 (2.83, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1141 (2.83, 7.06, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1142 (8.95, 8.94, 125.29 ppm): 1 diagonal assignment: * HN ARG+ 22 - HN ARG+ 22 (0.98) kept Peak 1143 (2.93, 8.94, 123.00 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 0.02, residual support = 0.02: HD3 PRO 52 - HN PHE 21 14.78 +/- 1.56 44.317% * 28.3236% (0.95 0.02 0.02) = 46.841% kept HG3 MET 97 - HN PHE 21 16.60 +/- 5.20 40.811% * 27.3584% (0.92 0.02 0.02) = 41.666% kept HA1 GLY 58 - HN PHE 21 20.98 +/- 3.47 10.477% * 18.6100% (0.63 0.02 0.02) = 7.276% kept HE3 LYS+ 60 - HN PHE 21 24.78 +/- 4.80 4.395% * 25.7080% (0.87 0.02 0.02) = 4.217% kept Distance limit 4.56 A violated in 20 structures by 8.01 A, eliminated. Peak unassigned. Peak 1144 (1.91, 8.94, 123.00 ppm): 15 chemical-shift based assignments, quality = 0.614, support = 1.95, residual support = 16.7: HB ILE 29 - HN PHE 21 4.31 +/- 1.18 87.267% * 73.1402% (0.61 2.00 17.23) = 96.948% kept HB2 LEU 23 - HN PHE 21 7.17 +/- 1.03 11.261% * 17.7684% (0.87 0.34 0.02) = 3.039% kept HB3 GLN 102 - HN PHE 21 17.92 +/- 5.38 0.260% * 1.1638% (0.96 0.02 0.02) = 0.005% HB3 GLN 16 - HN PHE 21 13.35 +/- 2.16 0.577% * 0.3353% (0.28 0.02 0.02) = 0.003% HB3 GLU- 54 - HN PHE 21 18.66 +/- 3.07 0.071% * 1.1407% (0.94 0.02 0.02) = 0.001% HB3 GLU- 56 - HN PHE 21 21.03 +/- 3.85 0.053% * 1.0815% (0.90 0.02 0.02) = 0.001% HD3 PRO 52 - HN PHE 21 14.78 +/- 1.56 0.134% * 0.3630% (0.30 0.02 0.02) = 0.001% HB2 GLU- 10 - HN PHE 21 18.12 +/- 4.02 0.224% * 0.2112% (0.17 0.02 0.02) = 0.001% HB3 PRO 35 - HN PHE 21 16.34 +/- 2.27 0.041% * 0.9216% (0.76 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN PHE 21 22.05 +/- 3.78 0.021% * 1.2032% (1.00 0.02 0.02) = 0.000% HB2 GLU- 75 - HN PHE 21 18.56 +/- 2.97 0.068% * 0.1861% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HN PHE 21 28.45 +/- 9.07 0.016% * 0.3353% (0.28 0.02 0.02) = 0.000% HB3 MET 118 - HN PHE 21 39.54 +/-11.16 0.002% * 1.0072% (0.83 0.02 0.02) = 0.000% HB2 PRO 116 - HN PHE 21 35.04 +/-10.40 0.004% * 0.4113% (0.34 0.02 0.02) = 0.000% HB3 CYS 123 - HN PHE 21 50.65 +/-13.33 0.000% * 0.7314% (0.61 0.02 0.02) = 0.000% Distance limit 4.84 A violated in 0 structures by 0.06 A, kept. Peak 1145 (0.87, 6.90, 112.68 ppm): 14 chemical-shift based assignments, quality = 0.664, support = 0.0199, residual support = 0.181: QD1 ILE 100 - HD22 ASN 15 13.02 +/- 4.49 13.196% * 10.2801% (0.90 0.02 0.02) = 22.948% kept QG2 VAL 13 - HD22 ASN 15 8.22 +/- 1.34 43.409% * 3.1019% (0.27 0.02 0.73) = 22.779% kept QG2 ILE 100 - HD22 ASN 15 12.49 +/- 3.88 8.517% * 10.9355% (0.96 0.02 0.02) = 15.757% kept HB ILE 101 - HD22 ASN 15 12.22 +/- 3.08 7.775% * 7.2171% (0.63 0.02 0.02) = 9.493% kept QD1 LEU 90 - HD22 ASN 15 16.80 +/- 4.61 3.598% * 10.7667% (0.95 0.02 0.02) = 6.554% kept QG2 VAL 47 - HD22 ASN 15 15.47 +/- 4.47 4.724% * 7.6634% (0.67 0.02 0.02) = 6.124% kept QG1 VAL 80 - HD22 ASN 15 15.62 +/- 4.57 9.395% * 3.8055% (0.33 0.02 0.02) = 6.048% kept QG1 VAL 40 - HD22 ASN 15 19.40 +/- 5.23 4.044% * 8.1012% (0.71 0.02 0.02) = 5.542% kept HG LEU 74 - HD22 ASN 15 12.18 +/- 1.87 4.876% * 5.2452% (0.46 0.02 0.02) = 4.327% kept HG3 LYS+ 117 - HD22 ASN 15 36.46 +/-10.61 0.248% * 5.4304% (0.48 0.02 0.02) = 0.228% HG2 LYS+ 117 - HD22 ASN 15 36.73 +/-10.60 0.133% * 3.8055% (0.33 0.02 0.02) = 0.086% QG2 VAL 122 - HD22 ASN 15 39.43 +/-10.44 0.036% * 10.5535% (0.93 0.02 0.02) = 0.065% QG1 VAL 122 - HD22 ASN 15 39.59 +/-10.45 0.033% * 5.4304% (0.48 0.02 0.02) = 0.030% QG2 VAL 125 - HD22 ASN 15 44.71 +/-12.27 0.016% * 7.6634% (0.67 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 14 structures by 1.40 A, eliminated. Peak unassigned. Peak 1146 (5.35, 8.71, 122.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peaks: selected : 1110 with diagonal assignment : 162 without assignment possibility : 117 with one assignment possibility : 17 with multiple assignment possibilities : 814 with given assignment possibilities : 0 with unique volume contribution : 275 with multiple volume contributions : 556 eliminated by violation filter : 109 Peaks: selected : 1110 without assignment : 239 with assignment : 871 with unique assignment : 366 with multiple assignment : 505 with reference assignment : 605 with identical reference assignment : 245 with compatible reference assignment : 313 with incompatible reference assignment : 36 with additional reference assignment : 11 with additional assignment : 277 Atoms with eliminated volume contribution > 2.5: HN HIS+ 4 7.0 HN ALA 11 3.0 HA ASN 15 5.3 HD22 ASN 15 3.5 HE21 GLN 16 3.2 HE22 GLN 16 7.0 HN ARG+ 22 3.0 HN THR 24 3.0 HN ASP- 36 3.0 HN GLU- 45 7.2 HD3 PRO 52 12.3 HN LYS+ 66 3.4 HN ILE 68 3.0 HN SER 69 2.7 HG LEU 74 2.8 HN ASN 76 3.0 HN SER 77 4.1 HN THR 79 4.0 HN MET 97 5.6 HA HIS+ 98 4.3 HN ILE 100 3.0 HN LYS+ 113 5.0